diff --git a/.browserslistrc b/.browserslistrc new file mode 100644 index 00000000..57c5f4be --- /dev/null +++ b/.browserslistrc @@ -0,0 +1,2 @@ +defaults +iOS >= 12 diff --git a/angular.json b/angular.json index 11ec5f15..60357a37 100644 --- a/angular.json +++ b/angular.json @@ -41,12 +41,12 @@ { "type": "initial", "maximumWarning": "500kb", - "maximumError": "1.5mb" + "maximumError": "2mb" }, { "type": "anyComponentStyle", "maximumWarning": "2kb", - "maximumError": "14kb" + "maximumError": "15kb" } ], "fileReplacements": [ diff --git a/poetry.lock b/poetry.lock index 19d6d21b..31361b74 100644 --- a/poetry.lock +++ b/poetry.lock @@ -139,6 +139,92 @@ sql-other = ["SQLAlchemy (>=2.0.0)", "adbc-driver-postgresql (>=0.8.0)", "adbc-d test = ["hypothesis (>=6.46.1)", "pytest (>=7.3.2)", "pytest-xdist (>=2.2.0)"] xml = ["lxml (>=4.9.2)"] +[[package]] +name = "pillow" +version = "10.3.0" +description = "Python Imaging Library (Fork)" +optional = false +python-versions = ">=3.8" +files = [ + {file = "pillow-10.3.0-cp310-cp310-macosx_10_10_x86_64.whl", hash = "sha256:90b9e29824800e90c84e4022dd5cc16eb2d9605ee13f05d47641eb183cd73d45"}, + {file = "pillow-10.3.0-cp310-cp310-macosx_11_0_arm64.whl", hash = "sha256:a2c405445c79c3f5a124573a051062300936b0281fee57637e706453e452746c"}, + {file = "pillow-10.3.0-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:78618cdbccaa74d3f88d0ad6cb8ac3007f1a6fa5c6f19af64b55ca170bfa1edf"}, + {file = "pillow-10.3.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:261ddb7ca91fcf71757979534fb4c128448b5b4c55cb6152d280312062f69599"}, + {file = "pillow-10.3.0-cp310-cp310-manylinux_2_28_aarch64.whl", hash = "sha256:ce49c67f4ea0609933d01c0731b34b8695a7a748d6c8d186f95e7d085d2fe475"}, + {file = "pillow-10.3.0-cp310-cp310-manylinux_2_28_x86_64.whl", hash = "sha256:b14f16f94cbc61215115b9b1236f9c18403c15dd3c52cf629072afa9d54c1cbf"}, + {file = "pillow-10.3.0-cp310-cp310-musllinux_1_1_aarch64.whl", hash = "sha256:d33891be6df59d93df4d846640f0e46f1a807339f09e79a8040bc887bdcd7ed3"}, + {file = "pillow-10.3.0-cp310-cp310-musllinux_1_1_x86_64.whl", hash = "sha256:b50811d664d392f02f7761621303eba9d1b056fb1868c8cdf4231279645c25f5"}, + {file = "pillow-10.3.0-cp310-cp310-win32.whl", hash = "sha256:ca2870d5d10d8726a27396d3ca4cf7976cec0f3cb706debe88e3a5bd4610f7d2"}, + {file = "pillow-10.3.0-cp310-cp310-win_amd64.whl", hash = "sha256:f0d0591a0aeaefdaf9a5e545e7485f89910c977087e7de2b6c388aec32011e9f"}, + {file = "pillow-10.3.0-cp310-cp310-win_arm64.whl", hash = "sha256:ccce24b7ad89adb5a1e34a6ba96ac2530046763912806ad4c247356a8f33a67b"}, + {file = "pillow-10.3.0-cp311-cp311-macosx_10_10_x86_64.whl", hash = "sha256:5f77cf66e96ae734717d341c145c5949c63180842a545c47a0ce7ae52ca83795"}, + {file = "pillow-10.3.0-cp311-cp311-macosx_11_0_arm64.whl", hash = "sha256:e4b878386c4bf293578b48fc570b84ecfe477d3b77ba39a6e87150af77f40c57"}, + {file = "pillow-10.3.0-cp311-cp311-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:fdcbb4068117dfd9ce0138d068ac512843c52295ed996ae6dd1faf537b6dbc27"}, + {file = "pillow-10.3.0-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:9797a6c8fe16f25749b371c02e2ade0efb51155e767a971c61734b1bf6293994"}, + {file = "pillow-10.3.0-cp311-cp311-manylinux_2_28_aarch64.whl", hash = "sha256:9e91179a242bbc99be65e139e30690e081fe6cb91a8e77faf4c409653de39451"}, + {file = "pillow-10.3.0-cp311-cp311-manylinux_2_28_x86_64.whl", hash = "sha256:1b87bd9d81d179bd8ab871603bd80d8645729939f90b71e62914e816a76fc6bd"}, + {file = "pillow-10.3.0-cp311-cp311-musllinux_1_1_aarch64.whl", hash = "sha256:81d09caa7b27ef4e61cb7d8fbf1714f5aec1c6b6c5270ee53504981e6e9121ad"}, + {file = "pillow-10.3.0-cp311-cp311-musllinux_1_1_x86_64.whl", hash = "sha256:048ad577748b9fa4a99a0548c64f2cb8d672d5bf2e643a739ac8faff1164238c"}, + {file = "pillow-10.3.0-cp311-cp311-win32.whl", hash = "sha256:7161ec49ef0800947dc5570f86568a7bb36fa97dd09e9827dc02b718c5643f09"}, + {file = "pillow-10.3.0-cp311-cp311-win_amd64.whl", hash = "sha256:8eb0908e954d093b02a543dc963984d6e99ad2b5e36503d8a0aaf040505f747d"}, + {file = "pillow-10.3.0-cp311-cp311-win_arm64.whl", hash = "sha256:4e6f7d1c414191c1199f8996d3f2282b9ebea0945693fb67392c75a3a320941f"}, + {file = "pillow-10.3.0-cp312-cp312-macosx_10_10_x86_64.whl", hash = "sha256:e46f38133e5a060d46bd630faa4d9fa0202377495df1f068a8299fd78c84de84"}, + {file = "pillow-10.3.0-cp312-cp312-macosx_11_0_arm64.whl", hash = "sha256:50b8eae8f7334ec826d6eeffaeeb00e36b5e24aa0b9df322c247539714c6df19"}, + {file = "pillow-10.3.0-cp312-cp312-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:9d3bea1c75f8c53ee4d505c3e67d8c158ad4df0d83170605b50b64025917f338"}, + {file = "pillow-10.3.0-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:19aeb96d43902f0a783946a0a87dbdad5c84c936025b8419da0a0cd7724356b1"}, + {file = "pillow-10.3.0-cp312-cp312-manylinux_2_28_aarch64.whl", hash = "sha256:74d28c17412d9caa1066f7a31df8403ec23d5268ba46cd0ad2c50fb82ae40462"}, + {file = "pillow-10.3.0-cp312-cp312-manylinux_2_28_x86_64.whl", hash = "sha256:ff61bfd9253c3915e6d41c651d5f962da23eda633cf02262990094a18a55371a"}, + {file = "pillow-10.3.0-cp312-cp312-musllinux_1_1_aarch64.whl", hash = "sha256:d886f5d353333b4771d21267c7ecc75b710f1a73d72d03ca06df49b09015a9ef"}, + {file = "pillow-10.3.0-cp312-cp312-musllinux_1_1_x86_64.whl", hash = "sha256:4b5ec25d8b17217d635f8935dbc1b9aa5907962fae29dff220f2659487891cd3"}, + {file = "pillow-10.3.0-cp312-cp312-win32.whl", hash = "sha256:51243f1ed5161b9945011a7360e997729776f6e5d7005ba0c6879267d4c5139d"}, + {file = "pillow-10.3.0-cp312-cp312-win_amd64.whl", hash = "sha256:412444afb8c4c7a6cc11a47dade32982439925537e483be7c0ae0cf96c4f6a0b"}, + {file = "pillow-10.3.0-cp312-cp312-win_arm64.whl", hash = "sha256:798232c92e7665fe82ac085f9d8e8ca98826f8e27859d9a96b41d519ecd2e49a"}, + {file = "pillow-10.3.0-cp38-cp38-macosx_10_10_x86_64.whl", hash = "sha256:4eaa22f0d22b1a7e93ff0a596d57fdede2e550aecffb5a1ef1106aaece48e96b"}, + {file = "pillow-10.3.0-cp38-cp38-macosx_11_0_arm64.whl", hash = "sha256:cd5e14fbf22a87321b24c88669aad3a51ec052eb145315b3da3b7e3cc105b9a2"}, + {file = "pillow-10.3.0-cp38-cp38-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:1530e8f3a4b965eb6a7785cf17a426c779333eb62c9a7d1bbcf3ffd5bf77a4aa"}, + {file = "pillow-10.3.0-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:5d512aafa1d32efa014fa041d38868fda85028e3f930a96f85d49c7d8ddc0383"}, + {file = "pillow-10.3.0-cp38-cp38-manylinux_2_28_aarch64.whl", hash = "sha256:339894035d0ede518b16073bdc2feef4c991ee991a29774b33e515f1d308e08d"}, + {file = "pillow-10.3.0-cp38-cp38-manylinux_2_28_x86_64.whl", hash = "sha256:aa7e402ce11f0885305bfb6afb3434b3cd8f53b563ac065452d9d5654c7b86fd"}, + {file = "pillow-10.3.0-cp38-cp38-musllinux_1_1_aarch64.whl", hash = "sha256:0ea2a783a2bdf2a561808fe4a7a12e9aa3799b701ba305de596bc48b8bdfce9d"}, + {file = "pillow-10.3.0-cp38-cp38-musllinux_1_1_x86_64.whl", hash = "sha256:c78e1b00a87ce43bb37642c0812315b411e856a905d58d597750eb79802aaaa3"}, + {file = "pillow-10.3.0-cp38-cp38-win32.whl", hash = "sha256:72d622d262e463dfb7595202d229f5f3ab4b852289a1cd09650362db23b9eb0b"}, + {file = "pillow-10.3.0-cp38-cp38-win_amd64.whl", hash = "sha256:2034f6759a722da3a3dbd91a81148cf884e91d1b747992ca288ab88c1de15999"}, + {file = "pillow-10.3.0-cp39-cp39-macosx_10_10_x86_64.whl", hash = "sha256:2ed854e716a89b1afcedea551cd85f2eb2a807613752ab997b9974aaa0d56936"}, + {file = "pillow-10.3.0-cp39-cp39-macosx_11_0_arm64.whl", hash = "sha256:dc1a390a82755a8c26c9964d457d4c9cbec5405896cba94cf51f36ea0d855002"}, + {file = "pillow-10.3.0-cp39-cp39-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:4203efca580f0dd6f882ca211f923168548f7ba334c189e9eab1178ab840bf60"}, + {file = "pillow-10.3.0-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:3102045a10945173d38336f6e71a8dc71bcaeed55c3123ad4af82c52807b9375"}, + {file = "pillow-10.3.0-cp39-cp39-manylinux_2_28_aarch64.whl", hash = "sha256:6fb1b30043271ec92dc65f6d9f0b7a830c210b8a96423074b15c7bc999975f57"}, + {file = "pillow-10.3.0-cp39-cp39-manylinux_2_28_x86_64.whl", hash = "sha256:1dfc94946bc60ea375cc39cff0b8da6c7e5f8fcdc1d946beb8da5c216156ddd8"}, + {file = "pillow-10.3.0-cp39-cp39-musllinux_1_1_aarch64.whl", hash = "sha256:b09b86b27a064c9624d0a6c54da01c1beaf5b6cadfa609cf63789b1d08a797b9"}, + {file = "pillow-10.3.0-cp39-cp39-musllinux_1_1_x86_64.whl", hash = "sha256:d3b2348a78bc939b4fed6552abfd2e7988e0f81443ef3911a4b8498ca084f6eb"}, + {file = "pillow-10.3.0-cp39-cp39-win32.whl", hash = "sha256:45ebc7b45406febf07fef35d856f0293a92e7417ae7933207e90bf9090b70572"}, + {file = "pillow-10.3.0-cp39-cp39-win_amd64.whl", hash = "sha256:0ba26351b137ca4e0db0342d5d00d2e355eb29372c05afd544ebf47c0956ffeb"}, + {file = "pillow-10.3.0-cp39-cp39-win_arm64.whl", hash = "sha256:50fd3f6b26e3441ae07b7c979309638b72abc1a25da31a81a7fbd9495713ef4f"}, + {file = "pillow-10.3.0-pp310-pypy310_pp73-macosx_10_10_x86_64.whl", hash = "sha256:6b02471b72526ab8a18c39cb7967b72d194ec53c1fd0a70b050565a0f366d355"}, + {file = "pillow-10.3.0-pp310-pypy310_pp73-macosx_11_0_arm64.whl", hash = "sha256:8ab74c06ffdab957d7670c2a5a6e1a70181cd10b727cd788c4dd9005b6a8acd9"}, + {file = "pillow-10.3.0-pp310-pypy310_pp73-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:048eeade4c33fdf7e08da40ef402e748df113fd0b4584e32c4af74fe78baaeb2"}, + {file = "pillow-10.3.0-pp310-pypy310_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:9e2ec1e921fd07c7cda7962bad283acc2f2a9ccc1b971ee4b216b75fad6f0463"}, + {file = "pillow-10.3.0-pp310-pypy310_pp73-manylinux_2_28_aarch64.whl", hash = "sha256:4c8e73e99da7db1b4cad7f8d682cf6abad7844da39834c288fbfa394a47bbced"}, + {file = "pillow-10.3.0-pp310-pypy310_pp73-manylinux_2_28_x86_64.whl", hash = "sha256:16563993329b79513f59142a6b02055e10514c1a8e86dca8b48a893e33cf91e3"}, + {file = "pillow-10.3.0-pp310-pypy310_pp73-win_amd64.whl", hash = "sha256:dd78700f5788ae180b5ee8902c6aea5a5726bac7c364b202b4b3e3ba2d293170"}, + {file = "pillow-10.3.0-pp39-pypy39_pp73-macosx_10_10_x86_64.whl", hash = "sha256:aff76a55a8aa8364d25400a210a65ff59d0168e0b4285ba6bf2bd83cf675ba32"}, + {file = "pillow-10.3.0-pp39-pypy39_pp73-macosx_11_0_arm64.whl", hash = "sha256:b7bc2176354defba3edc2b9a777744462da2f8e921fbaf61e52acb95bafa9828"}, + {file = "pillow-10.3.0-pp39-pypy39_pp73-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:793b4e24db2e8742ca6423d3fde8396db336698c55cd34b660663ee9e45ed37f"}, + {file = "pillow-10.3.0-pp39-pypy39_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:d93480005693d247f8346bc8ee28c72a2191bdf1f6b5db469c096c0c867ac015"}, + {file = "pillow-10.3.0-pp39-pypy39_pp73-manylinux_2_28_aarch64.whl", hash = "sha256:c83341b89884e2b2e55886e8fbbf37c3fa5efd6c8907124aeb72f285ae5696e5"}, + {file = "pillow-10.3.0-pp39-pypy39_pp73-manylinux_2_28_x86_64.whl", hash = "sha256:1a1d1915db1a4fdb2754b9de292642a39a7fb28f1736699527bb649484fb966a"}, + {file = "pillow-10.3.0-pp39-pypy39_pp73-win_amd64.whl", hash = "sha256:a0eaa93d054751ee9964afa21c06247779b90440ca41d184aeb5d410f20ff591"}, + {file = "pillow-10.3.0.tar.gz", hash = "sha256:9d2455fbf44c914840c793e89aa82d0e1763a14253a000743719ae5946814b2d"}, +] + +[package.extras] +docs = ["furo", "olefile", "sphinx (>=2.4)", "sphinx-copybutton", "sphinx-inline-tabs", "sphinx-removed-in", "sphinxext-opengraph"] +fpx = ["olefile"] +mic = ["olefile"] +tests = ["check-manifest", "coverage", "defusedxml", "markdown2", "olefile", "packaging", "pyroma", "pytest", "pytest-cov", "pytest-timeout"] +typing = ["typing-extensions"] +xmp = ["defusedxml"] + [[package]] name = "python-dateutil" version = "2.9.0.post0" @@ -164,6 +250,44 @@ files = [ {file = "pytz-2024.1.tar.gz", hash = "sha256:2a29735ea9c18baf14b448846bde5a48030ed267578472d8955cd0e7443a9812"}, ] +[[package]] +name = "rdkit" +version = "2023.9.6" +description = "A collection of chemoinformatics and machine-learning software written in C++ and Python" +optional = false +python-versions = "*" +files = [ + {file = "rdkit-2023.9.6-cp310-cp310-macosx_10_13_x86_64.whl", hash = "sha256:a2b47368c0eb12d8ecbccbb8afb752f149fdc182a9841a192cdb1dc4ea141741"}, + {file = "rdkit-2023.9.6-cp310-cp310-macosx_11_0_arm64.whl", hash = "sha256:780035c7bc024fa093fa05794b507316068e383f063c16b1a1239243a70ba010"}, + {file = "rdkit-2023.9.6-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:209c2b0049c019bd3b9f17e5d947cf94a221ce61222016528dad6deed4da2de9"}, + {file = "rdkit-2023.9.6-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:9b6dbed06f61efd5d293b8397d5719944dc8fa3f2b6704c43d9f50d851a0f2db"}, + {file = "rdkit-2023.9.6-cp310-cp310-win_amd64.whl", hash = "sha256:2a0aed7070c725e660f9bfbbd77678b3dda7b4a975342371559b98fb0179967e"}, + {file = "rdkit-2023.9.6-cp311-cp311-macosx_10_13_x86_64.whl", hash = "sha256:07b49918d5ab68ea12c91fccc0bc5733f191cc4937775c72e7dd46c136610d51"}, + {file = "rdkit-2023.9.6-cp311-cp311-macosx_11_0_arm64.whl", hash = "sha256:9c0eb1bbfe19a2441b24bfa8bde1dff405e8394691fd27f8e6310db8db42e96d"}, + {file = "rdkit-2023.9.6-cp311-cp311-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:07a9e45b88a08cfb857afa523c23ddcaf79a1b783e5ab40ecd28050addaaa3e4"}, + {file = "rdkit-2023.9.6-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:3d674a280fe84b9048c07cfa0aee546c5b21394ea38a689d37481790fc0d996b"}, + {file = "rdkit-2023.9.6-cp311-cp311-win_amd64.whl", hash = "sha256:33db7a021ce3406386a6bc9fd5bd25f387e6bef63239cd00a534cad250dba9ab"}, + {file = "rdkit-2023.9.6-cp312-cp312-macosx_10_13_x86_64.whl", hash = "sha256:8dc279618e32a33164b9ceef13f2094d4cf6bf4d55c63b70ae669181538c9f79"}, + {file = "rdkit-2023.9.6-cp312-cp312-macosx_11_0_arm64.whl", hash = "sha256:155f83476846a88b5c31efe6369ce16477b093a0c8f525d20107c1442cfd0d88"}, + {file = "rdkit-2023.9.6-cp312-cp312-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:bb5ec50177537382d9273bbce04f259b504931d7a6f33ebee0cfe3921b094951"}, + {file = "rdkit-2023.9.6-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:dc43b8af98866d851467cb9eea8e636c9c192c589476ed0e4930db204e9e8b98"}, + {file = "rdkit-2023.9.6-cp312-cp312-win_amd64.whl", hash = "sha256:e6e09f47df092511d756b3b1a38a98e66e9a6944e0ed09b8d989381148fa4b7f"}, + {file = "rdkit-2023.9.6-cp38-cp38-macosx_10_13_x86_64.whl", hash = "sha256:797a1cba4ccfe518ead7271080fc40aeb1798949898825ae3a10869c22acc1a1"}, + {file = "rdkit-2023.9.6-cp38-cp38-macosx_11_0_arm64.whl", hash = "sha256:022b46d1f6f2b7fb4a30fd97bf1fd5d9f1bceabfd7ae297e0988db7b9fe5dbdb"}, + {file = "rdkit-2023.9.6-cp38-cp38-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:59ee17711909f62ed888febf68fba9a67920bca1f2040a4ccc0676f2f59467dd"}, + {file = "rdkit-2023.9.6-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:413e88dcab175b65fa122df38b2a9c8de162d87e68bc82d8c9f09c3f8cb6eb9e"}, + {file = "rdkit-2023.9.6-cp38-cp38-win_amd64.whl", hash = "sha256:09407635736b8b84bbf4791a8024b8fe36bd64dcefe230dd868371a27c2b65ee"}, + {file = "rdkit-2023.9.6-cp39-cp39-macosx_10_13_x86_64.whl", hash = "sha256:9cc210e3cdad79ce13e571a532d0cdf07b11ccfd231f160eb54065f5a01dfb46"}, + {file = "rdkit-2023.9.6-cp39-cp39-macosx_11_0_arm64.whl", hash = "sha256:8876e33e393f500f9593f560b1df8cd67c7108615767eb5565678a17b8bdfe33"}, + {file = "rdkit-2023.9.6-cp39-cp39-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:5091976a6c631fa8d563bbf48480b01917b0ff94a1ffce7d586131cf848d41d8"}, + {file = "rdkit-2023.9.6-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:0d95242699ac52ddc2806fced1273dd0f87b35ca0c2afe11cdbd7a771e1f708f"}, + {file = "rdkit-2023.9.6-cp39-cp39-win_amd64.whl", hash = "sha256:9ceff79c372c017857d154c7f433b8588f004f910e6d9dead0f00da62092dfa7"}, +] + +[package.dependencies] +numpy = "*" +Pillow = "*" + [[package]] name = "six" version = "1.16.0" @@ -189,4 +313,4 @@ files = [ [metadata] lock-version = "2.0" python-versions = "^3.12" -content-hash = "3d82105945780507b4b97753166d8358c89cc1d1c42ba828193c127da5396b4f" +content-hash = "496bc3f368bf257c29dbb7be4f339448517888d48ae5739aa7d4e6a86e3aabc2" diff --git a/pyproject.toml b/pyproject.toml index a8687b7b..9fc3e55d 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -9,6 +9,7 @@ python = "^3.12" pandas = "^2.2.1" openpyxl = "^3.1.2" numpy = "^1.26.4" +rdkit = "^2023.9.6" [build-system] diff --git a/scripts/process_color_wheel.py b/scripts/process_color_wheel.py index 6dff4472..f0effc5a 100644 --- a/scripts/process_color_wheel.py +++ b/scripts/process_color_wheel.py @@ -1,12 +1,15 @@ import itertools import json import os +from rdkit.Chem.Descriptors import MolWt +from rdkit.Chem import CanonSmiles, MolFromSmiles +from rdkit.Chem.rdMolDescriptors import CalcMolFormula -from utils import get_svg_dimensions, combine_chemical_formulas, combine +from utils import get_svg_dimensions, naive_combine workdir = './src/assets/blocks/10x10x10palette' -with open(os.path.join(workdir, 'blocks.json')) as file: +with open(os.path.join(workdir, 'block_set.json')) as file: block_set = json.load(file) blocks_by_index = [[None], [None], [None]] @@ -31,6 +34,29 @@ def process_blocks(): block_set['blocks'] = processed_blocks +def get_smiles(donor, bridge, acceptor): + """ + Returns SMILES of either a single block or a full 3-block combo + """ + blocks = [donor, bridge, acceptor] + blocks = [block for block in blocks if block] + + if len(blocks) == 1: + return CanonSmiles(blocks[0]['properties']['smiles']) + + if not donor or not bridge or not acceptor: + return '' + + start = chr(ord('A') + (donor['id'] - 1)) + mid = bridge['id'] + end = chr(ord('K') + (acceptor['id'] - 1)) + + filename = workdir + f'/smi/{start}_{mid}_{end}.smi' + with open(filename) as f: + smiles = f.read().strip() + return smiles + + def generate_lookup_table(): block_set['table'] = {} @@ -40,12 +66,21 @@ def generate_lookup_table(): a_id = acceptor['id'] if acceptor else 0 key = f'{d_id}:{b_id}:{a_id}' + smiles = get_smiles(donor, bridge, acceptor) + chemical_formula = CalcMolFormula(MolFromSmiles(smiles)) + + all_smiles = [block['properties']['smiles'] if block else '' for block in (donor, bridge, acceptor)] + block_set['table'][key] = { 'key': key, - 'chemicalFormula': combine_chemical_formulas(donor, bridge, acceptor), - 'smiles': combine('smiles', '')(donor, bridge, acceptor), - 'lambdaMaxShift': combine('lambdaMaxShift', 0)(donor, bridge, acceptor), - 'molecularWeight': combine('molecularWeight', 0)(donor, bridge, acceptor), + 'chemicalFormula': chemical_formula.replace('+', '').replace('-', ''), + 'smiles': smiles, + 'lambdaMaxShift': ( + (donor['properties']['lambdaMaxShift'] if donor else 0) + + (bridge['properties']['lambdaMaxShift'] if bridge else 0) + + (acceptor['properties']['lambdaMaxShift'] if acceptor else 0) + ), + 'molecularWeight': MolWt(naive_combine(all_smiles)) } diff --git a/scripts/process_opv.py b/scripts/process_opv.py index 5383a25b..77ba384c 100644 --- a/scripts/process_opv.py +++ b/scripts/process_opv.py @@ -3,38 +3,47 @@ import math import os import statistics +from typing import List import pandas as pd +from rdkit.Chem import MolFromSmiles +from rdkit.Chem.Descriptors import MolWt +from rdkit.Chem.rdMolDescriptors import CalcMolFormula -from utils import get_svg_dimensions, combine_chemical_formulas, combine +from utils import get_svg_dimensions, naive_combine workdir = './src/assets/blocks/opv' -with open(os.path.join(workdir, 'blocks.json')) as file: +with open(os.path.join(workdir, 'block_set.json')) as file: block_set = json.load(file) -blocks_by_index = [[None], [None], [None]] donor_bridge_id = {} dft_predictions = {} -def process_blocks(): - processed_blocks = [[], [], []] - for block in block_set['blocks']: - blocks_by_index[block['index']].append(block) +def read_smiles(smi_filename): + with open(smi_filename) as f: + smiles = f.read().strip() + return smiles - _, _, width, height = get_svg_dimensions(block['svgUrl']) - processed_blocks[int(block['index'])].append({ - 'index': block['index'], - 'id': block['id'], - 'svgUrl': block['svgUrl'], - 'width': width, - 'height': height - }) - for blocks in processed_blocks: - blocks.sort(key=lambda b: b['id']) - block_set['blocks'] = processed_blocks +def generate_blocks(): + block_set['blocks'] = [[], [], []] + + block_count = [3, 7, 100] + svg_prefix = ['S', 'M', 'E'] + + for i in range(3): + for j in range(block_count[i]): + svg_url = f"assets/blocks/opv/block_svg/{svg_prefix[i]}{j + 1}.svg" + _, _, width, height = get_svg_dimensions(svg_url) + block_set['blocks'][i].append({ + 'index': i, + 'id': j + 1, + 'svgUrl': svg_url, + 'width': width, + 'height': height + }) def load_donor_bridge_id_mapping(): @@ -76,9 +85,9 @@ def get_statistical_predictions(donor_id, bridge_id, acceptor_id): For any vacant position, either leave it empty or pick an available block, E.g. If the user hasn't chosen a bridge, then try B0 (no bridge), B1, B2, ..., etc. """ - d_choices = [donor_id] if donor_id else range(len(blocks_by_index[0]) + 1) - b_choices = [bridge_id] if bridge_id else range(len(blocks_by_index[1]) + 1) - a_choices = [acceptor_id] if acceptor_id else range(len(blocks_by_index[2]) + 1) + d_choices = [donor_id] if donor_id else range(3 + 1) + b_choices = [bridge_id] if bridge_id else range(7 + 1) + a_choices = [acceptor_id] if acceptor_id else range(100 + 1) so_predictions = [] t80_predictions = [] @@ -100,17 +109,42 @@ def get_statistical_predictions(donor_id, bridge_id, acceptor_id): def generate_lookup_table(): block_set['table'] = {} - for donor, bridge, acceptor in itertools.product(*blocks_by_index): - d_id = donor['id'] if donor else 0 - b_id = bridge['id'] if bridge else 0 - a_id = acceptor['id'] if acceptor else 0 + smi_index = {'0_0_0': ''} + + for d_id in range(3): + key = f'{d_id + 1}_0_0' + filename = workdir + f'/smi/{key}.smi' + smi_index[key] = read_smiles(filename) + + for b_id in range(7): + key = f'0_{b_id + 1}_0' + filename = workdir + f'/smi/{key}.smi' + smi_index[key] = read_smiles(filename) + + for a_id in range(100): + key = f'0_0_{a_id + 1}' + filename = workdir + f'/smi/{key}.smi' + smi_index[key] = read_smiles(filename) + + for d_id, b_id, a_id in itertools.product(range(3 + 1), range(7 + 1), range(100 + 1)): key = f'{d_id}:{b_id}:{a_id}' + all_smiles = [smi_index[key] for key in [f'{d_id}_0_0', f'0_{b_id}_0', f'0_0_{a_id}']] + + smi_filename = workdir + f'/smi/{d_id}_{b_id}_{a_id}.smi' + if not os.path.isfile(smi_filename): + print(f'{smi_filename} does not exist') + smiles = '' + else: + smiles = read_smiles(smi_filename) + + mol = MolFromSmiles(smiles) + block_set['table'][key] = { 'key': key, - 'chemicalFormula': combine_chemical_formulas(donor, bridge, acceptor), - 'smiles': combine('smiles', '')(donor, bridge, acceptor), - 'molecularWeight': combine('molecularWeight', 0)(donor, bridge, acceptor), + 'chemicalFormula': CalcMolFormula(mol), + 'smiles': smiles, + 'molecularWeight': MolWt(mol) if smiles else MolWt(naive_combine(all_smiles)), **get_statistical_predictions(d_id, b_id, a_id) } @@ -123,7 +157,7 @@ def resolve_functional_property_ranges(): prop['max'] = max(all_values) -process_blocks() +generate_blocks() load_donor_bridge_id_mapping() load_dft_predictions() generate_lookup_table() diff --git a/scripts/utils.py b/scripts/utils.py index a512524b..f85800d0 100644 --- a/scripts/utils.py +++ b/scripts/utils.py @@ -1,16 +1,7 @@ -import functools -import operator import os -import re -from collections import Counter from math import ceil from xml.dom.minidom import parse - - -def combine(key, initial): - def combine_property(*blocks): - return functools.reduce(operator.add, [block['properties'][key] for block in blocks if block], initial) - return combine_property +from rdkit.Chem import CombineMols, MolFromSmiles def get_svg_dimensions(url): @@ -19,49 +10,8 @@ def get_svg_dimensions(url): return [ceil(float(v)) for v in svg_el.getAttribute('viewBox').split(' ')] -def combine_chemical_formulas(*blocks): - concatenated_formula = ''.join(block['properties']['chemicalFormula'] for block in blocks if block) - - if not concatenated_formula: - return '' - - atom_counts = Counter() - - def process_substring(substring): - match = re.search(r'([A-Za-z]+)(\d*)', substring) - if match: - atom = match.group(1) - count = int(match.group(2) or '1') - atom_counts[atom] += count - - seen = concatenated_formula[0] - - for char in concatenated_formula[1:]: - # if it's an upper-case letter, process seen and start anew - if char.isupper(): - process_substring(seen) - seen = char - else: - seen += char - - process_substring(seen) - - ret_val = '' - - def append_one_atom(atom): - nonlocal ret_val - if atom in atom_counts: - count = atom_counts[atom] - ret_val += atom - if count > 1: - ret_val += str(count) - - for atom in ['C', 'H', 'F', 'N', 'O', 'S']: - append_one_atom(atom) - del atom_counts[atom] - - # if there's anything left, add it to the end - for atom in atom_counts: - append_one_atom(atom) - - return ret_val +def naive_combine(all_smiles): + mol = MolFromSmiles('') + for smiles in all_smiles: + mol = CombineMols(mol, MolFromSmiles(smiles)) + return mol diff --git a/src/app/admin/admin.component.html b/src/app/admin/admin.component.html new file mode 100644 index 00000000..2eef8935 --- /dev/null +++ b/src/app/admin/admin.component.html @@ -0,0 +1,37 @@ +
+ + + + Molecule ID + Name + User + Group + Block Set ID + Block IDs + Actions + + + + + {{ molecule.id }} + {{ molecule.name }} + + {{ molecule.created_by.name }} ({{ molecule.created_by.username }}) + + {{ molecule.submitted_to?.name }} + {{ molecule.block_set_id }} + {{ molecule.block_ids.join("-") }} + + + + + + +
+ +
+
diff --git a/src/app/admin/admin.component.scss b/src/app/admin/admin.component.scss new file mode 100644 index 00000000..6a4103e3 --- /dev/null +++ b/src/app/admin/admin.component.scss @@ -0,0 +1,11 @@ +.main { + height: 100%; + padding: 0 80px 80px; + overflow: scroll; +} + +.toast { + position: fixed; + bottom: 50px; + left: 50px; +} diff --git a/src/app/admin/admin.component.spec.ts b/src/app/admin/admin.component.spec.ts new file mode 100644 index 00000000..3082e576 --- /dev/null +++ b/src/app/admin/admin.component.spec.ts @@ -0,0 +1,23 @@ +import { ComponentFixture, TestBed } from '@angular/core/testing'; + +import { AdminComponent } from './admin.component'; +import {HttpClientTestingModule} from "@angular/common/http/testing"; + +describe('AdminComponent', () => { + let component: AdminComponent; + let fixture: ComponentFixture; + + beforeEach(() => { + TestBed.configureTestingModule({ + imports: [HttpClientTestingModule], + declarations: [AdminComponent] + }); + fixture = TestBed.createComponent(AdminComponent); + component = fixture.componentInstance; + fixture.detectChanges(); + }); + + it('should create', () => { + expect(component).toBeTruthy(); + }); +}); diff --git a/src/app/admin/admin.component.ts b/src/app/admin/admin.component.ts new file mode 100644 index 00000000..7f5161c6 --- /dev/null +++ b/src/app/admin/admin.component.ts @@ -0,0 +1,48 @@ +import { Component, OnInit } from '@angular/core'; +import { MoleculeDTO } from '../models'; +import { HttpClient, HttpErrorResponse } from '@angular/common/http'; +import { EnvironmentService } from '../services/environment.service'; +import { UserService } from '../services/user.service'; +import { Message } from 'primeng/api'; + +@Component({ + selector: 'dmm-admin', + templateUrl: './admin.component.html', + styleUrls: ['./admin.component.scss'], +}) +export class AdminComponent implements OnInit { + messages: Message[] = []; + molecules: MoleculeDTO[] = []; + + constructor( + private userService: UserService, + private envService: EnvironmentService, + private http: HttpClient, + ) {} + + ngOnInit() { + const { hostname } = this.envService.getEnvConfig(); + this.http + .get(`${hostname}/synthesis/`) + .subscribe((molecules) => { + this.molecules = molecules; + }); + } + + synthesize(moleculeId: number) { + const { hostname } = this.envService.getEnvConfig(); + this.messages = [ + { severity: 'info', detail: 'Sending synthesis request...' }, + ]; + this.http.post(`${hostname}/synthesis/${moleculeId}`, null).subscribe( + () => { + this.messages = [ + { severity: 'success', detail: 'Synthesis request accepted!' }, + ]; + }, + (error: HttpErrorResponse) => { + this.messages = [{ severity: 'error', detail: error.error.detail }]; + }, + ); + } +} diff --git a/src/app/app-build/app-build.component.html b/src/app/app-build/app-build.component.html index 25830cb7..bd8b077d 100644 --- a/src/app/app-build/app-build.component.html +++ b/src/app/app-build/app-build.component.html @@ -3,7 +3,7 @@
@@ -37,7 +37,7 @@
-
+
- My Molecule Cart ({{ this.cartMoleculeList.length }}) + My Molecule Cart ({{ (personalCart$ | async)?.length }})
@@ -75,9 +73,10 @@

Success — your molecule is being printed

Success — your molecule is being printed [attr.transform]="'matrix(' + zoomAndPanMatrix.join(' ') + ')'" > @@ -169,7 +166,8 @@

Success — your molecule is being printed

+
+ {{ functionModeEnabled ? "view structure" : "view function" }} +
- - diff --git a/src/app/app-build/app-build.component.scss b/src/app/app-build/app-build.component.scss index 8d65d7aa..016033a7 100644 --- a/src/app/app-build/app-build.component.scss +++ b/src/app/app-build/app-build.component.scss @@ -257,3 +257,39 @@ $analyze_panel_width: 420px; } } } + +.toggle_button { + user-select: none; + width: 150px; + text-align: center; + text-transform: uppercase; + font-size: 12px; + + min: { + width: 36px; + height: 36px; + } + + background: { + color: color_variable("button_background"); + } + + padding: ($padding * 0.5); + + border: 1px solid color_variable("interface_border"); + + @include box-sizing(border-box); + @include border-radius($border_radius); + @include transition(#{background-color 0.2s easing($ease-in)}); + + cursor: pointer; + + &:hover { + color: color_variable("background"); + background: { + color: color_variable("button_hover"); + } + + @include transition(none); + } +} diff --git a/src/app/app-build/app-build.component.spec.ts b/src/app/app-build/app-build.component.spec.ts index e00f38da..58505463 100644 --- a/src/app/app-build/app-build.component.spec.ts +++ b/src/app/app-build/app-build.component.spec.ts @@ -6,6 +6,7 @@ import { AppBuildComponent } from './app-build.component'; import { AppSidebarComponent } from '../app-sidebar/app-sidebar.component'; import { BlockComponent } from '../block/block.component'; import { DroppableDirective } from '../drag-drop-utilities/droppable/droppable.directive'; +import {RouterTestingModule} from "@angular/router/testing"; describe('AppBuildComponent', () => { let component: AppBuildComponent; @@ -13,7 +14,7 @@ describe('AppBuildComponent', () => { beforeEach(async () => { await TestBed.configureTestingModule({ - imports: [BrowserAnimationsModule, HttpClientTestingModule], + imports: [BrowserAnimationsModule, HttpClientTestingModule, RouterTestingModule], declarations: [ AppBuildComponent, AppSidebarComponent, diff --git a/src/app/app-build/app-build.component.ts b/src/app/app-build/app-build.component.ts index 0fe50adc..0303ec37 100644 --- a/src/app/app-build/app-build.component.ts +++ b/src/app/app-build/app-build.component.ts @@ -2,29 +2,19 @@ import { ChangeDetectorRef, Component, ElementRef, - OnInit, + HostListener, ViewChild, } from '@angular/core'; import { ActivatedRoute } from '@angular/router'; import { Subject } from 'rxjs'; -import { filter } from 'rxjs/operators'; import { UntilDestroy, untilDestroyed } from '@ngneat/until-destroy'; -import { BlockSize } from '../block/block.component'; -import { - Block, - BlockSet, - Coordinates, - getBlockSetScale, - Molecule, - RigJob, -} from '../models'; - -import { BlockService, BlockSetId } from '../services/block.service'; +import { Block, Coordinates, getBlockSetScale, Molecule } from '../models'; + +import { BlockSetId } from '../services/block.service'; import { DroppableEvent } from '../drag-drop-utilities/droppable/droppable.service'; -import { RigService } from '../services/rig.service'; import { WorkspaceService } from '../services/workspace.service'; -import { CartService } from '../services/cart.service'; +import { UserService } from '../services/user.service'; @UntilDestroy() @Component({ @@ -32,107 +22,67 @@ import { CartService } from '../services/cart.service'; templateUrl: './app-build.component.html', styleUrls: ['./app-build.component.scss'], }) -export class AppBuildComponent implements OnInit { +export class AppBuildComponent { @ViewChild('workspace') svgWorkspace: ElementRef | null = null; isShowingSendToLab = false; isShowingCart = false; - BlockSize = BlockSize; // for template svgScale = 1; - blockSet: BlockSet | null = null; - zoomAndPanMatrix = [1, 0, 0, 1, 0, 0]; - moleculeList: Molecule[] = []; - cartMoleculeList: Molecule[] = []; - - hoveredMolecule?: number = undefined; - spacebarPressed = false; + moleculeInWorkspace: Molecule | null = null; + hovered = false; panning = false; - isInfoPanelOpen = false; private _initialPosition!: { x: number; y: number }; - private _panElement!: HTMLElement; closeOverlay: Subject = new Subject(); - isDragging: boolean | undefined; - draggedMolecule: any; - startingMousePosition: { x: number; y: number } = { x: 0, y: 0 }; - draggedMoleculeIndex: number | undefined; + + functionModeEnabled = true; + constructor( - private blockService: BlockService, - private rigService: RigService, private workspaceService: WorkspaceService, - private cartService: CartService, + private userService: UserService, private changeDetector: ChangeDetectorRef, private route: ActivatedRoute, - ) {} - - //******************************************** - ngOnInit(): void { - // WorkspaceService will check for data from a previous session and, if found, - // will provide us with the restored moleculeList - // TODO: eventually, might want to ask the user whether to restore, especially - // if a restored value arrives after the user has begun populating a fresh - // moleculeList in the current session (which becomes a more interesting case - // once sessions are persisted on the backend instead of in localStorage) - - this.route.queryParamMap.subscribe((queryParamMap) => { - let blockSet = BlockSetId.ColorWheel; - if ( - Object.values(BlockSetId).includes( - queryParamMap.get('blockSet') as BlockSetId, - ) - ) { - blockSet = queryParamMap.get('blockSet')! as BlockSetId; + ) { + this.route.paramMap.subscribe((paramMap) => { + const groupId = Number(paramMap.get('groupId')); + const blockSetId = paramMap.get('blockSetId') as BlockSetId; + this.workspaceService.reset(groupId, blockSetId); + this.workspaceService.clear(); + }); + this.workspaceService.blockSet$.subscribe((blockSet) => { + if (blockSet) { + this.svgScale = getBlockSetScale(blockSet, 70); } - this.setBlockSet(blockSet); }); - - this.workspaceService - .getMoleculeList() - .pipe( - untilDestroyed(this), - filter((moleculeList) => !!moleculeList), - ) - .subscribe((moleculeList) => { - this.moleculeList = moleculeList; - this.changeDetector.detectChanges(); - }); - - this.cartService - .getMoleculeList() - .pipe( - untilDestroyed(this), - filter((moleculeList) => !!moleculeList), - ) - .subscribe((moleculeList) => { - this.cartMoleculeList = moleculeList; - this.changeDetector.detectChanges(); + this.workspaceService.functionMode$.subscribe((enabled) => { + this.functionModeEnabled = enabled; + }); + this.workspaceService.molecule$ + .pipe(untilDestroyed(this)) + .subscribe((molecule) => { + this.moleculeInWorkspace = molecule; }); + } - document.addEventListener('keydown', (event) => { - if (event.code === 'Space') { - this.spacebarPressed = true; - } - }); + get blockSet() { + return this.workspaceService.blockSet$.value; + } - document.addEventListener('keyup', (event) => { - if (event.code === 'Space') { - this.spacebarPressed = false; - } - }); + get isGuest() { + return this.userService.isGuest(); + } - document.addEventListener('mouseup', (event) => this.onMoveStop(event)); + toggle() { + this.workspaceService.toggle(); } - setBlockSet(blockSetId: BlockSetId): void { - this.blockService.getBlockSet(blockSetId).subscribe((blockSet) => { - this.blockSet = blockSet; - this.svgScale = getBlockSetScale(blockSet, 70); - }); + get personalCart$() { + return this.workspaceService.personalCart$; } //******************************************** @@ -150,39 +100,20 @@ export class AppBuildComponent implements OnInit { this.isShowingSendToLab = !this.isShowingSendToLab; } - //******************************************** - sendToLab(moleculeList: Molecule[]): void { - const rigJobs: RigJob[] = []; - - moleculeList.forEach((molecule) => { - const rigJob: RigJob = { - block_set_id: this.blockSet!.id, - block_ids: [ - molecule.blockList[0]!.id, - molecule.blockList[1]!.id, - molecule.blockList[2]!.id, - ], - molecule_name: molecule.label, - }; - - rigJobs.push(rigJob); - }); - - this.rigService.submitReactions(rigJobs).subscribe((resp) => { - console.log('Submitted molecules in Cart', resp); - }); + scaleBy(factor: number) { + this.zoomAndPanMatrix = this.zoomAndPanMatrix.map((val) => val * factor); } onZoomIn(): void { - this.zoomAndPanMatrix = this.zoomAndPanMatrix.map((val) => val * 1.1); + this.scaleBy(1.1); } + onZoomOut(): void { - this.zoomAndPanMatrix = this.zoomAndPanMatrix.map((val) => val * 0.9); + this.scaleBy(0.9); } onCenter(): void { - this.zoomAndPanMatrix[4] = 0; - this.zoomAndPanMatrix[5] = 0; + this.zoomAndPanMatrix = [1, 0, 0, 1, 0, 0]; } /** @@ -213,136 +144,146 @@ export class AppBuildComponent implements OnInit { } dropped(event: DroppableEvent): void { - if (this.hoveredMolecule != undefined) { - this.moleculeList[this.hoveredMolecule]!.blockList = this.moleculeList[ - this.hoveredMolecule - ]!.blockList.filter((block) => block.index != event.data.index); - this.moleculeList[this.hoveredMolecule]!.blockList.push(event.data); - } else { - // if (event.data.type == BlockType.Start) { + if (this.hovered) { + this.moleculeInWorkspace!.blockList = + this.moleculeInWorkspace!.blockList.filter( + (block) => block.index != event.data.index, + ); + this.moleculeInWorkspace!.blockList.push(event.data); + this.workspaceService.updateMolecule(this.moleculeInWorkspace); + } else if (!this.moleculeInWorkspace) { const newBlockList: Block[] = [event.data]; - const pos = this.getMousePosition(event.nativeEvent); + const pos = this.getPointerPosition(event.nativeEvent); const { x, y } = this.invertTransforms(pos.x, pos.y); const positionCoordinates = new Coordinates(x, y); - const newMolecule = new Molecule(positionCoordinates, newBlockList); - this.moleculeList.push(newMolecule); - // } + this.workspaceService.updateMolecule( + new Molecule(positionCoordinates, newBlockList), + ); } - // todo: clean up state management a bit; currently modifying the object in place, passing the - // object to the service, and then subscribing to the service for updates - this.workspaceService.updateMoleculeList(this.moleculeList); this.changeDetector.detectChanges(); this.closeOverlay.next(); } - onMouseEnter(moleculeId: number) { - this.hoveredMolecule = moleculeId; + onPointerEnter() { + this.hovered = true; } - onMouseLeave() { - this.hoveredMolecule = undefined; + onPointerLeave() { + this.hovered = false; } - onPanStart(event: MouseEvent) { - this.closeOverlay.next(); + shiftKeyDown = false; - if (this.spacebarPressed) { - this.panning = true; - this._panElement = event.target as HTMLElement; - this.closeOverlay.next(); + @HostListener('document:keydown', ['$event']) + onKeyDown(e: KeyboardEvent) { + if (e.key === 'Shift') this.shiftKeyDown = true; + } - this._initialPosition = { - x: event.pageX - this.zoomAndPanMatrix[4]!, - y: event.pageY - this.zoomAndPanMatrix[5]!, - }; - } + @HostListener('document:keyup', ['$event']) + onKeyUp(e: KeyboardEvent) { + if (e.key === 'Shift') this.shiftKeyDown = false; } - onPan(event: MouseEvent) { - if (this.panning && this.spacebarPressed) { - let dx = event.pageX - this._initialPosition.x; - let dy = event.pageY - this._initialPosition.y; + pointers: PointerEvent[] = []; + prevPointerDiff = -1; - this.zoomAndPanMatrix[4] = dx; - this.zoomAndPanMatrix[5] = dy; - } else { - // Original code for single molecule movement - const moleculeIndex = this.hoveredMolecule; - if ( - this.isDragging && - typeof moleculeIndex !== 'undefined' && - !this.spacebarPressed - ) { - const mousePosition = this.getMousePosition(event); - const dx = - (mousePosition.x - this.startingMousePosition.x) / - this.zoomAndPanMatrix[0]!; - const dy = - (mousePosition.y - this.startingMousePosition.y) / - this.zoomAndPanMatrix[3]!; - - this.moleculeList[moleculeIndex]!.position.x += dx; - this.moleculeList[moleculeIndex]!.position.y += dy; - - this.startingMousePosition = mousePosition; - } + onPointerDown(e: PointerEvent) { + if (this.pointers.length < 2) { + this.pointers.push(e); + } + if (this.pointers.length === 1) { + this.onPanStart(e); } } - onPanStop(event: MouseEvent) { - this.panning = false; + onPointerMove(e: PointerEvent) { + const i = this.pointers.findIndex((ev) => ev.pointerId === e.pointerId); + if (i !== -1) this.pointers[i] = e; + if ( + this.pointers.length === 2 || + (this.pointers.length === 1 && this.shiftKeyDown) + ) { + this.onPinch(); + } else if (this.pointers.length === 1) { + this.onPan(e); + } + } + + @HostListener('document:pointerup', ['$event']) + onPointerUp(e: PointerEvent) { + const i = this.pointers.findIndex((ev) => ev.pointerId === e.pointerId); + if (i !== -1) { + this.pointers.splice(i, 1); + } + if (this.pointers.length < 2) { + this.onPinchStop(); + } + if (this.panning) { + this.onPanStop(e); + } } - onRemoveMolecule(moleculeId: number) { - this.hoveredMolecule = undefined; - this.workspaceService.removeMolecule(moleculeId); + onPinch() { + let pointerDiff = 0; + if (this.pointers.length === 2) { + const [e1, e2] = this.pointers as [PointerEvent, PointerEvent]; + pointerDiff = Math.sqrt( + (e1.clientX - e2.clientX) ** 2 + (e1.clientY - e2.clientY) ** 2, + ); + } else if (this.pointers.length === 1 && this.shiftKeyDown) { + const e = this.pointers[0]!; + pointerDiff = Math.sqrt( + (e.clientX - window.innerWidth / 2) ** 2 + + (e.clientY - window.innerHeight / 2) ** 2, + ); + } + if (this.prevPointerDiff > 0) { + this.scaleBy(1 + (pointerDiff - this.prevPointerDiff) / 30); + } + this.prevPointerDiff = pointerDiff; } - onRemoveBlock(moleculeId: number, blockIndex: number) { - this.hoveredMolecule = undefined; - this.workspaceService.removeBlock(moleculeId, blockIndex); + onPinchStop() { + this.prevPointerDiff = -1; } - closeMoleculePopup() { + onPanStart(event: PointerEvent) { + this.closeOverlay.next(); + + this.panning = true; this.closeOverlay.next(); - } - onMoveStart(event: MouseEvent, moleculeIndex: number) { - this.isDragging = true; - this.draggedMoleculeIndex = moleculeIndex; - this.startingMousePosition = this.getMousePosition(event); - this.closeMoleculePopup(); + this._initialPosition = { + x: event.pageX - this.zoomAndPanMatrix[4]!, + y: event.pageY - this.zoomAndPanMatrix[5]!, + }; } - onMove(event: MouseEvent) { - if ( - this.isDragging && - typeof this.draggedMoleculeIndex !== 'undefined' && - !this.spacebarPressed - ) { - const mousePosition = this.getMousePosition(event); - const dx = - (mousePosition.x - this.startingMousePosition.x) / - this.zoomAndPanMatrix[0]!; - const dy = - (mousePosition.y - this.startingMousePosition.y) / - this.zoomAndPanMatrix[3]!; - - this.moleculeList[this.draggedMoleculeIndex]!.position.x += dx; - this.moleculeList[this.draggedMoleculeIndex]!.position.y += dy; - - this.startingMousePosition = mousePosition; + onPan(event: PointerEvent) { + if (this.panning) { + let dx = event.pageX - this._initialPosition.x; + let dy = event.pageY - this._initialPosition.y; + + this.zoomAndPanMatrix[4] = dx; + this.zoomAndPanMatrix[5] = dy; } } - onMoveStop(event: MouseEvent) { - if (this.isDragging) { - this.isDragging = false; - this.draggedMoleculeIndex = undefined; - } + onPanStop(event: PointerEvent) { + this.panning = false; + } + + onRemoveMolecule() { + this.hovered = false; + this.workspaceService.clear(); } - getMousePosition(event: MouseEvent) { + onRemoveBlock(blockIndex: number) { + this.hovered = false; + this.workspaceService.removeBlock(blockIndex); + } + + getPointerPosition(event: PointerEvent) { const CTM = this.svgWorkspace!.nativeElement.getScreenCTM()!; return { x: (event.clientX - CTM.e) / CTM.a, @@ -350,20 +291,13 @@ export class AppBuildComponent implements OnInit { }; } - addMoleculeToCart(moleculeId: number) { - let moleculeToAdd = this.moleculeList.splice(moleculeId, 1); - this.cartMoleculeList.push(moleculeToAdd[0]!); - this.closeOverlay.next(); - this.workspaceService.updateMoleculeList(this.moleculeList); - this.cartService.updateMoleculeList(this.cartMoleculeList); + sendBackToWorkspace(molecule: Molecule) { + this.workspaceService.updateMolecule(molecule); + this.workspaceService.removeFromPersonalCart(molecule); } - addToWorkSpace(moleculeIdString: string) { - let moleculeId: number = +moleculeIdString; - let moleculeToAdd = this.cartMoleculeList.splice(moleculeId, 1); - this.moleculeList.push(moleculeToAdd[0]!); - this.changeDetector.detectChanges(); - this.workspaceService.updateMoleculeList(this.moleculeList); - this.cartService.updateMoleculeList(this.cartMoleculeList); + resetSelection() { + this.workspaceService.selectedMolecule$.next(null); + this.workspaceService.selectedBlock$.next(null); } } diff --git a/src/app/app-header/app-header.component.html b/src/app/app-header/app-header.component.html index b1117442..02f07dd6 100644 --- a/src/app/app-header/app-header.component.html +++ b/src/app/app-header/app-header.component.html @@ -1,23 +1,61 @@ -
- -
Molecule
Maker
Lab
-
+
+
+ +
Molecule
Maker
Lab
+
- +
+
+ {{ title$ | async | titlecase }} +
+
+ {{ subtitle$ | async }} +
+
-
+
+ +
+
-
-
183782
+ -
Tutorial
-
Logout
-
+
+ +
+
+ Are you sure you want to leave this workspace? + {{ + (user$ | async)?.username == GUEST_USER + ? 'All molecules made as "guest" will be lost!' + : "Any molecules not saved in your cart will be lost!" + }} +
+ + +
+
+
diff --git a/src/app/app-header/app-header.component.scss b/src/app/app-header/app-header.component.scss index 165f27b7..142e0206 100644 --- a/src/app/app-header/app-header.component.scss +++ b/src/app/app-header/app-header.component.scss @@ -6,10 +6,11 @@ //**************** css ****************** -:host { +.header { display: flex; + height: 80px; justify-content: flex-start; - align-items: stretch; + align-items: center; border: { bottom: 1px solid color_variable("header_border"); @@ -21,12 +22,11 @@ } > div { - display: flex; - align-items: center; //flex-end; - padding: $padding * 0.5; &:first-child { + display: flex; + align-items: center; //flex-end; margin: { left: $padding * 0.5; } @@ -39,8 +39,27 @@ } } - .header_separator { + .header_title { + white-space: pre; flex-grow: 1; + display: flex; + flex-direction: column; + align-items: center; + padding: 8px; + gap: 8px; + + .title { + font-family: "Montserrat", sans-serif; + font-style: normal; + font-weight: 900; + font-size: 32px; + } + + .subtitle { + font-family: "Inter", sans-serif; + font-weight: 700; + font-size: 16px; + } } } @@ -131,3 +150,111 @@ input[type="text"] { @include transition(none); } } + +.menu-button { + display: flex; + justify-content: center; + align-items: center; + height: 46px; + width: 46px; + box-sizing: border-box; + background: #31509e; + border-radius: 32px; + font-family: "Montserrat"; + font-style: normal; + font-weight: 900; + font-size: 20px; + color: #f8f8f8; + cursor: pointer; + user-select: none; +} + +$menu-background: #31509e; +.menu { + padding: 8px 0; + position: fixed; + top: 62px; + right: 16px; + width: 151px; + background: $menu-background; + border: 1px solid #dedede; + border-radius: 8px; + z-index: 5000; // TODO: there must be a better way + user-select: none; + + a { + display: block; + width: 100%; + color: unset; + text-decoration: unset; + } + + & > * { + padding: 4px 16px; + font-family: "Inter", sans-serif; + font-weight: 700; + font-size: 16px; + line-height: 1.5; + color: #ffffff; + cursor: pointer; + + &:hover { + background: lighten($menu-background, 5%); + } + + &:active { + background: darken($menu-background, 5%); + } + } +} + +.confirmation-modal { + display: flex; + flex-direction: column; + align-items: center; +} + +.confirmation-text { + font-family: "Inter", sans-serif; + font-weight: 400; + font-size: 16px; + line-height: 150%; + text-align: center; +} + +.confirm-button { + margin-top: 24px; + width: 344px; + height: 36px; + background: #dc2525; + + &:hover { + background: darken(#dc2525, 5%); + } + + border-radius: 8px; + font-family: "Inter", sans-serif; + font-weight: 700; + font-size: 14px; + color: #ffffff; + border: none; + cursor: pointer; +} + +.cancel-button { + margin-top: 8px; + width: 344px; + height: 36px; + background: #ffffff; + + &:hover { + background: darken(#ffffff, 5%); + } + + font-family: "Inter", sans-serif; + font-weight: 700; + font-size: 14px; + color: #31509e; + border: none; + cursor: pointer; +} diff --git a/src/app/app-header/app-header.component.spec.ts b/src/app/app-header/app-header.component.spec.ts index a6e1d9d6..21bffcf7 100644 --- a/src/app/app-header/app-header.component.spec.ts +++ b/src/app/app-header/app-header.component.spec.ts @@ -1,6 +1,7 @@ import { ComponentFixture, TestBed } from '@angular/core/testing'; import { AppHeaderComponent } from './app-header.component'; +import { HttpClientTestingModule } from '@angular/common/http/testing'; describe('AppHeaderComponent', () => { let component: AppHeaderComponent; @@ -8,6 +9,7 @@ describe('AppHeaderComponent', () => { beforeEach(async () => { await TestBed.configureTestingModule({ + imports: [HttpClientTestingModule], declarations: [AppHeaderComponent], }).compileComponents(); }); diff --git a/src/app/app-header/app-header.component.ts b/src/app/app-header/app-header.component.ts index a009cb84..129f428f 100644 --- a/src/app/app-header/app-header.component.ts +++ b/src/app/app-header/app-header.component.ts @@ -1,4 +1,11 @@ -import { Component, OnInit } from '@angular/core'; +import { Component, HostListener, OnInit } from '@angular/core'; +import { GUEST_USER, UserService } from '../services/user.service'; +import { NavigationEnd, Router } from '@angular/router'; +import { of } from 'rxjs'; +import { filter, map } from 'rxjs/operators'; +import { WorkspaceService } from '../services/workspace.service'; +import { BlockSet } from '../models'; +import { BlockSetId } from '../services/block.service'; @Component({ selector: 'app-header', @@ -6,7 +13,91 @@ import { Component, OnInit } from '@angular/core'; styleUrls: ['./app-header.component.scss'], }) export class AppHeaderComponent implements OnInit { - constructor() {} + title$ = of(''); + subtitle$ = of(''); + + menuOpen = false; + + @HostListener('document:click', []) + closeMenu() { + this.menuOpen = false; + } + + constructor( + private userService: UserService, + private workspaceService: WorkspaceService, + private router: Router, + ) { + this.updateTitle(router.url); + this.router.events.subscribe((e) => { + if (e instanceof NavigationEnd) { + this.updateTitle(e.url); + } + }); + } + + confirmationModalOpen = false; + + pendingAction: (() => void) | null = null; + + private requestMenuAction(action: () => void) { + const isWorkspace = + location.pathname !== '/library' && location.pathname !== '/groups'; + if (isWorkspace) { + this.pendingAction = action; + this.confirmationModalOpen = true; + } else { + action(); + } + } + + proceed() { + this.confirmationModalOpen = false; + this.pendingAction?.(); + } + + cancel() { + this.confirmationModalOpen = false; + this.pendingAction = null; + } + + private updateTitle(url: string) { + if (!url.endsWith('/build')) { + this.title$ = of(' '); + this.subtitle$ = of(' '); + } else { + if (url.startsWith('/library/')) { + this.title$ = this.userService.user$.pipe( + map((user) => + user + ? user.username === GUEST_USER + ? 'Guest Workspace' + : `${user.name}'s Workspace` + : '', + ), + ); + } else { + this.title$ = this.workspaceService.group$.pipe( + map((group) => (group ? `${group.creator!.name}'s Classroom` : '')), + ); + } + + this.subtitle$ = this.workspaceService.blockSet$.pipe( + filter((blockSet): blockSet is BlockSet => !!blockSet), + map((blockSet) => + blockSet.id === BlockSetId.ColorWheel + ? 'Color Wheel' + : blockSet.id === BlockSetId.OPV + ? 'OPV' + : '', + ), + ); + } + } + + get user$() { + return this.userService.user$; + } //******************************************** ngOnInit(): void {} @@ -14,4 +105,18 @@ export class AppHeaderComponent implements OnInit { onShowTutorial() { //todo: hook this up to the tutorial } + + goToGroupsPage() { + this.requestMenuAction(() => this.router.navigateByUrl('/groups')); + } + + goToBlockLibrary() { + this.requestMenuAction(() => this.router.navigateByUrl('/library')); + } + + logout() { + this.requestMenuAction(() => this.userService.logout()); + } + + protected readonly GUEST_USER = GUEST_USER; } diff --git a/src/app/app-routing.module.ts b/src/app/app-routing.module.ts index c64a59a6..4b2bd0c9 100644 --- a/src/app/app-routing.module.ts +++ b/src/app/app-routing.module.ts @@ -1,4 +1,4 @@ -import { NgModule } from '@angular/core'; +import { inject, NgModule } from '@angular/core'; import { RouterModule, Routes } from '@angular/router'; import { CanActivateSurveyCode } from './guards/survey-code.guard'; @@ -6,6 +6,12 @@ import { UserService } from './services/user.service'; import { AppBuildComponent } from './app-build/app-build.component'; import { PromptType, SplashComponent } from './splash/splash.component'; +import { LoginComponent } from './login/login.component'; +import { GroupsComponent } from './groups/groups.component'; +import { GroupCartComponent } from './group-cart/group-cart.component'; +import { BlockLibraryComponent } from './block-library/block-library.component'; +import {AdminComponent} from "./admin/admin.component"; +import {MiniGameComponent} from "./mini-game/mini-game.component"; const routes: Routes = [ { @@ -16,16 +22,73 @@ const routes: Routes = [ }, }, { - path: 'activity', - component: SplashComponent, - data: { - promptType: PromptType.Code, - }, + path: 'admin', + component: AdminComponent, + canActivate: [ + () => { + return inject(UserService).isAdmin(); + }, + ], + }, + { + path: 'login', + component: LoginComponent, + }, + { + path: 'signup', + component: LoginComponent, + }, + { + path: 'mini-game', + component: MiniGameComponent, }, { - path: 'build', + path: 'library', + component: BlockLibraryComponent, + canActivate: [ + () => { + return inject(UserService).isLoggedIn(); + }, + ], + }, + { + path: 'library/:blockSetId/build', component: AppBuildComponent, - canActivate: [CanActivateSurveyCode], + canActivate: [ + () => { + return inject(UserService).isLoggedIn(); + }, + ], + }, + { + path: 'groups', + component: GroupsComponent, + canActivate: [ + () => { + const userService = inject(UserService); + return userService.isLoggedIn() && !userService.isGuest(); + }, + ], + }, + { + path: 'groups/:groupId/build', + component: AppBuildComponent, + canActivate: [ + () => { + const userService = inject(UserService); + return userService.isLoggedIn() && !userService.isGuest(); + }, + ], + }, + { + path: 'groups/:groupId/cart', + component: GroupCartComponent, + canActivate: [ + () => { + const userService = inject(UserService); + return userService.isLoggedIn() && !userService.isGuest(); + }, + ], }, ]; diff --git a/src/app/app-sidebar/app-sidebar.component.html b/src/app/app-sidebar/app-sidebar.component.html index 167016a2..30c9436d 100644 --- a/src/app/app-sidebar/app-sidebar.component.html +++ b/src/app/app-sidebar/app-sidebar.component.html @@ -27,355 +27,313 @@
-
Blocks
-
Molecules
+
+ Blocks +
+
+ Details +
-
-
-
- {{ functionModeEnabled ? "function" : "structure" }} -
+ +
+
+ -
-
- -
-
{{ type }}
+
+ +
+
{{ type }}
- - - + + - - + stroke-width="4" + /> + + - - - + + - - + stroke-width="4" + /> + + - - - + + - - -
-
- - - -
-
-
{{ labelForColor(type) }}
-
-
-
-
-
{{ labelForColor(type) }}
-
+ stroke-width="4" + /> + +
- -
-
- Predicted SO: - {{ xRange[0].toFixed(2) }} % - {{ xRange[1].toFixed(2) }} % -
-
- + + + +
+
+
{{ labelForColor(type) }}
+
-
- Predicted T80: {{ yRange[0].toFixed(2) }}s - - {{ yRange[1].toFixed(2) }}s -
-
- +
+
+
{{ labelForColor(type) }}
+
-
+
+ +
+
+ Predicted SO: + {{ xRange[0].toFixed(2) }} % - {{ xRange[1].toFixed(2) }} % +
+
+ +
+
+ Predicted T80: {{ yRange[0].toFixed(2) }}s - + {{ yRange[1].toFixed(2) }}s +
+
+ +
+
+
- -
- -
-
-
- -
High Luminance
-
Medical
-
Really long label that will clip
- - -
- - - - My Favorites -
-
-
- - - -
-
- -
- +
+ -
-
-
- -
- - +
+
+ +
+ - -
+ xmlns="http://www.w3.org/2000/svg" + > + + +
- + -
- +
+ +
-
-
-
-
+
+
+
- - - - -
-
- {{ blockSet!.primaryProperty.label }}: - {{ - lookupProperty([block], blockSet!, blockSet!.primaryProperty) - | chemicalProperty: blockSet!.primaryProperty.displayStrategy - }} + + + + +
+
+ {{ blockSet!.primaryProperty.label }}: + {{ + lookupProperty([block], blockSet!, blockSet!.primaryProperty) + | chemicalProperty: blockSet!.primaryProperty.displayStrategy + }} +
-
-
- +
+ +
-
+ + + + +
diff --git a/src/app/app-sidebar/app-sidebar.component.scss b/src/app/app-sidebar/app-sidebar.component.scss index a5349030..dcacf1d8 100644 --- a/src/app/app-sidebar/app-sidebar.component.scss +++ b/src/app/app-sidebar/app-sidebar.component.scss @@ -204,6 +204,10 @@ $sidebar_width: 500px; top: $padding * 0.5; } + padding: { + bottom: 10px; + } + .type { cursor: pointer; position: relative; @@ -260,6 +264,7 @@ $sidebar_width: 500px; &.color_type { flex: 1; + .label { font-size: 0.6rem; } @@ -284,96 +289,6 @@ $sidebar_width: 500px; flex-grow: 1; } } - - .toggle_filters_btn { - cursor: pointer; - display: flex; - justify-content: center; - align-items: center; - - color: color_variable("interface_faded"); - - padding: { - top: $padding * 0.5; - bottom: $padding * 0.5; - } - - &:hover { - color: color_variable("button_hover"); - } - - &.expanded { - svg { - @include rotate(-90deg); - } - } - - svg { - @include rotate(90deg); - } - } - - .extra_filters { - overflow: hidden; - - .container { - padding: { - top: $padding; - } - } - - .tags { - .tag { - cursor: pointer; - display: flex; - align-items: center; - gap: $padding * 0.2; - - background: none; - border: 1px solid color_variable("tag_background"); - - svg { - .star { - fill: color_variable("primary"); - stroke-width: 0px; - } - } - - &.selected { - color: color_variable("background"); - background: { - color: color_variable("interface_selected"); - } - - border: { - color: color_variable("interface_selected"); - } - - svg { - .star { - fill: color_variable("background"); - } - } - - &:hover { - background: { - color: color_variable("button_hover"); - } - - border: { - color: color_variable("button_hover"); - } - } - } - - &:hover { - background: { - color: color_variable("interface_hover"); - } - } - } - } - } } .search { @@ -494,43 +409,6 @@ $sidebar_width: 500px; } } - .toggle_button { - user-select: none; - margin-right: 10px; - width: 100px; - text-align: center; - text-transform: uppercase; - font-size: 12px; - - min: { - width: 36px; - height: 36px; - } - - background: { - color: color_variable("button_background"); - } - - padding: ($padding * 0.5); - - border: 1px solid color_variable("interface_border"); - - @include box-sizing(border-box); - @include border-radius($border_radius); - @include transition(#{background-color 0.2s easing($ease-in)}); - - cursor: pointer; - - &:hover { - color: color_variable("background"); - background: { - color: color_variable("button_hover"); - } - - @include transition(none); - } - } - .block_list { flex-grow: 1; @@ -608,6 +486,7 @@ $sidebar_width: 500px; &.dragging { cursor: grabbing; } + /* &.dragging { ::ng-deep .block_container { @@ -701,6 +580,7 @@ $sidebar_width: 500px; } } } + /* .info { @@ -891,6 +771,7 @@ $sidebar_width: 500px; .prototype-range-filter { width: 100%; padding: 0 16px; + h5 { margin: 8px 0; } diff --git a/src/app/app-sidebar/app-sidebar.component.spec.ts b/src/app/app-sidebar/app-sidebar.component.spec.ts index b4b14cda..ac84c7d4 100644 --- a/src/app/app-sidebar/app-sidebar.component.spec.ts +++ b/src/app/app-sidebar/app-sidebar.component.spec.ts @@ -4,6 +4,11 @@ import { BrowserAnimationsModule } from '@angular/platform-browser/animations'; import { AppSidebarComponent } from './app-sidebar.component'; import { BlockComponent } from '../block/block.component'; import { DroppableDirective } from '../drag-drop-utilities/droppable/droppable.directive'; +import { HttpClientTestingModule } from '@angular/common/http/testing'; + +import * as colorWheelBlockSet from '../../assets/blocks/10x10x10palette/data.json'; +import { BlockSet } from '../models'; +import {ChemicalPropertyPipe} from "../pipes/chemical-property.pipe"; describe('AppSidebarComponent', () => { let component: AppSidebarComponent; @@ -11,15 +16,15 @@ describe('AppSidebarComponent', () => { beforeEach(async () => { await TestBed.configureTestingModule({ - imports: [BrowserAnimationsModule], - declarations: [AppSidebarComponent, BlockComponent, DroppableDirective], + imports: [BrowserAnimationsModule, HttpClientTestingModule], + declarations: [AppSidebarComponent, BlockComponent, DroppableDirective, ChemicalPropertyPipe], }).compileComponents(); }); beforeEach(() => { fixture = TestBed.createComponent(AppSidebarComponent); component = fixture.componentInstance; - component.blockSetId = '10x10x10palette'; + component.blockSet = colorWheelBlockSet as unknown as BlockSet; fixture.detectChanges(); }); diff --git a/src/app/app-sidebar/app-sidebar.component.ts b/src/app/app-sidebar/app-sidebar.component.ts index 6ef89b19..c21c2cb6 100644 --- a/src/app/app-sidebar/app-sidebar.component.ts +++ b/src/app/app-sidebar/app-sidebar.component.ts @@ -1,5 +1,4 @@ import { Component, HostBinding, Input, OnInit } from '@angular/core'; -import { BlockSize } from '../block/block.component'; import { Block, BlockSet, @@ -8,32 +7,16 @@ import { Molecule, } from '../models'; import Fuse from 'fuse.js'; -import { - animate, - state, - style, - transition, - trigger, -} from '@angular/animations'; import { WorkspaceService } from '../services/workspace.service'; import { ColorKeyT, LambdaMaxRangeForColor } from '../utils/colors'; import { applyTargetFilter, lookupProperty } from '../lookup'; import { BlockSetId } from '../services/block.service'; +import { combineLatest } from 'rxjs'; @Component({ selector: 'app-sidebar', templateUrl: './app-sidebar.component.html', styleUrls: ['./app-sidebar.component.scss'], - animations: [ - trigger('filtersExpand', [ - state('collapsed', style({ height: '0px' })), - state('expanded', style({ height: '*' })), - transition( - 'expanded <=> collapsed', - animate('225ms cubic-bezier(0.4, 0.0, 0.2, 1)'), - ), - ]), - ], }) export class AppSidebarComponent implements OnInit { labelList: string[] = []; @@ -70,7 +53,6 @@ export class AppSidebarComponent implements OnInit { } currentToggle = 'build'; - BlockSize = BlockSize; // for use in template blockLevelScale = 1; filteredBlocks: string[] = []; @@ -138,24 +120,32 @@ export class AppSidebarComponent implements OnInit { } isSidebarExpanded = true; - isShowingFilters = false; - moleculeList: Molecule[] = []; + molecule: Molecule | null = null; functionModeEnabled = true; + currentTab: 'blocks' | 'details' = 'blocks'; + constructor(private workspaceService: WorkspaceService) { + combineLatest([ + this.workspaceService.selectedMolecule$, + this.workspaceService.selectedBlock$, + ]).subscribe(([molecule]) => { + this.currentTab = molecule ? 'details' : 'blocks'; + }); + } + + //******************************************** + ngOnInit(): void { this.workspaceService.functionMode$.subscribe((enabled) => { this.functionModeEnabled = enabled; this.applyFilters(); }); - this.workspaceService.moleculeList$.subscribe((moleculeList) => { - this.moleculeList = moleculeList; + this.workspaceService.molecule$.subscribe((molecule) => { + this.molecule = molecule; this.applyFilters(); }); - } - //******************************************** - ngOnInit(): void { this.xAxis = this.blockSet.functionalProperties[0]!; this.yAxis = this.blockSet.functionalProperties[1]!; this._xRange = [this.xAxis.min, this.xAxis.max]; @@ -163,11 +153,6 @@ export class AppSidebarComponent implements OnInit { this.applyFilters(); } - //******************************************** - onChangeToggle(newToggle: string) { - this.currentToggle = newToggle; - } - //******************************************** getSearchPlaceholder(): string { return this.moleculeSearch.length == 0 ? this.searchPlaceholder : ''; @@ -180,12 +165,6 @@ export class AppSidebarComponent implements OnInit { this.sidebarClasses = this.isSidebarExpanded ? 'expanded' : 'collapsed'; } - //******************************************** - toggleFilters(override?: boolean) { - this.isShowingFilters = - typeof override != 'undefined' ? override : !this.isShowingFilters; - } - //******************************************** onClickType(type: string) { if (type == 'all') { @@ -215,10 +194,6 @@ export class AppSidebarComponent implements OnInit { } } - toggle() { - this.workspaceService.toggle(); - } - private applyFilters() { if (this.functionModeEnabled) { if (this.blockSet?.id === BlockSetId.ColorWheel) { @@ -281,7 +256,7 @@ export class AppSidebarComponent implements OnInit { ); }, }, - this.moleculeList[0]?.blockList ?? [], + this.molecule?.blockList ?? [], this.blockSet, ); } @@ -302,7 +277,7 @@ export class AppSidebarComponent implements OnInit { ); }, }, - this.moleculeList[0]?.blockList ?? [], + this.molecule?.blockList ?? [], this.blockSet, ); } @@ -335,5 +310,18 @@ export class AppSidebarComponent implements OnInit { } } + selectMolecule() { + const molecule = this.workspaceService.molecule$.value; + if (molecule) { + this.workspaceService.selectedMolecule$.next(molecule); + this.workspaceService.selectedBlock$.next(null); + } + } + + resetSelection() { + this.workspaceService.selectedMolecule$.next(null); + this.workspaceService.selectedBlock$.next(null); + } + lookupProperty = lookupProperty; } diff --git a/src/app/app.component.scss b/src/app/app.component.scss index e492a87b..db716968 100644 --- a/src/app/app.component.scss +++ b/src/app/app.component.scss @@ -28,4 +28,5 @@ app-header { .content { position: relative; flex-grow: 1; + min-height: 0; } diff --git a/src/app/app.module.ts b/src/app/app.module.ts index c448deda..74ae7c85 100644 --- a/src/app/app.module.ts +++ b/src/app/app.module.ts @@ -1,6 +1,6 @@ import { APP_INITIALIZER, NgModule } from '@angular/core'; import { FormsModule } from '@angular/forms'; -import { HttpClientModule } from '@angular/common/http'; +import { HTTP_INTERCEPTORS, HttpClientModule } from '@angular/common/http'; import { BrowserModule } from '@angular/platform-browser'; import { DragDropModule } from '@angular/cdk/drag-drop'; import { BrowserAnimationsModule } from '@angular/platform-browser/animations'; @@ -21,7 +21,6 @@ import { SplashComponent } from './splash/splash.component'; import { TutorialComponent } from './tutorial/tutorial.component'; import { OverlayModule } from '@angular/cdk/overlay'; -import { OverlayComponent } from './overlay/overlay.component'; import { DraggableDirective } from './drag-drop-utilities/draggable/draggable.directive'; import { DraggableHelperDirective } from './drag-drop-utilities/draggable/draggable-helper.directive'; @@ -33,10 +32,30 @@ import { MoleculeSvgComponent } from './molecule-svg/molecule-svg.component'; import { ScatterPlotComponent } from './scatterplot/scatter-plot.component'; import { SliderModule } from 'primeng/slider'; +import { InputTextModule } from 'primeng/inputtext'; +import { ButtonModule } from 'primeng/button'; +import { PasswordModule } from 'primeng/password'; +import { DialogModule } from 'primeng/dialog'; +import { RadioButtonModule } from 'primeng/radiobutton'; +import { MessagesModule } from 'primeng/messages'; +import { DropdownModule } from 'primeng/dropdown'; +import { TableModule } from 'primeng/table'; import { TrackingService } from './services/tracking.service'; import { EnvironmentService } from './services/environment.service'; import { ChemicalPropertyPipe } from './pipes/chemical-property.pipe'; +import { LoginComponent } from './login/login.component'; +import { GroupsComponent } from './groups/groups.component'; +import { GroupCartComponent } from './group-cart/group-cart.component'; +import { MoleculeSummaryComponent } from './molecule-summary/molecule-summary.component'; +import { BlockLibraryComponent } from './block-library/block-library.component'; +import { DetailPanelComponent } from './detail-panel/detail-panel.component'; +import { MoleculeDetailComponent } from './molecule-detail/molecule-detail.component'; +import { NgOptimizedImage } from '@angular/common'; +import { SafeUrlPipe } from './pipes/safe-url.pipe'; +import { AdminComponent } from './admin/admin.component'; +import { AuthInterceptor } from './interceptors/auth.interceptor'; +import { MiniGameComponent } from './mini-game/mini-game.component'; // The arguments to this function are injected based on the `deps` field next to `useFactory` function initializeAppFactory( @@ -68,9 +87,18 @@ function initializeAppFactory( SplashComponent, TutorialComponent, BlockSvgComponent, - OverlayComponent, MoleculeSvgComponent, ScatterPlotComponent, + LoginComponent, + GroupsComponent, + GroupCartComponent, + MoleculeSummaryComponent, + BlockLibraryComponent, + DetailPanelComponent, + MoleculeDetailComponent, + SafeUrlPipe, + AdminComponent, + MiniGameComponent, ], imports: [ BrowserModule, @@ -85,6 +113,15 @@ function initializeAppFactory( DragDropModule, OverlayModule, SliderModule, + InputTextModule, + ButtonModule, + PasswordModule, + DialogModule, + RadioButtonModule, + MessagesModule, + DropdownModule, + TableModule, + NgOptimizedImage, ], providers: [ { @@ -95,6 +132,11 @@ function initializeAppFactory( deps: [TrackingService, EnvironmentService], multi: true, }, + { + provide: HTTP_INTERCEPTORS, + useClass: AuthInterceptor, + multi: true, + }, ], bootstrap: [AppComponent], }) diff --git a/src/app/block-library/block-library.component.html b/src/app/block-library/block-library.component.html new file mode 100644 index 00000000..976482e8 --- /dev/null +++ b/src/app/block-library/block-library.component.html @@ -0,0 +1,58 @@ +
Choose a block set
+
+
+ Color Wheel +
+
OPV Set
+
+ The OPV (Organic Photovoltaic) block set is designed to harness the + power of sunlight in a sustainable and efficient manner. The molecules + created with these blocks can be integrated in thin and flexible solar + cells, providing a renewable energy source for various applications not + possible with traditional silicon cells. +
+ +
+
+
+ Color Wheel +
+
Color Wheel Set
+
+ The Color Wheel Block Set is a unique and innovative tool that combines + the principles of color theory with the concept of lambda max, the + wavelength at which a substance absorbs light most strongly. Each block + in the set is designed to represent a different lambda max value, + allowing users to explore how different wavelengths of light interact + with colors. +
+ +
+
+
+ + diff --git a/src/app/block-library/block-library.component.scss b/src/app/block-library/block-library.component.scss new file mode 100644 index 00000000..bf5679c9 --- /dev/null +++ b/src/app/block-library/block-library.component.scss @@ -0,0 +1,74 @@ +:host { + .title { + margin: 32px; + text-align: center; + font-family: 'Inter'; + font-weight: 500; + font-size: 30px; + } + + .cards { + display: flex; + flex-wrap: wrap; + justify-content: center; + margin: 36px; + gap: 36px; + + .card { + width: 493px; + height: 524px; + border: 1px solid #DEDEDE; + border-radius: 16px; + padding: 18px; + display: flex; + flex-direction: column; + align-items: center; + + .card-image { + object-fit: contain; + } + + .card-content { + margin-top: 12px; + flex: auto; + display: flex; + flex-direction: column; + + .card-title { + font-family: 'Inter'; + font-weight: 700; + font-size: 20px; + color: #31509E; + } + + .summary { + margin-top: 4px; + flex: auto; + } + + $button_color: #31509E; + + .card-button { + width: 128px; + height: 40px; + background: $button_color; + border: 1px solid $button_color; + border-radius: 8px; + font-family: 'Inter'; + font-weight: 700; + font-size: 14px; + color: #FFFFFF; + cursor: pointer; + + &:hover { + background: lighten($button_color, 10%); + } + + &:active { + background: darken($button_color, 10%); + } + } + } + } + } +} diff --git a/src/app/block-library/block-library.component.spec.ts b/src/app/block-library/block-library.component.spec.ts new file mode 100644 index 00000000..72012ec7 --- /dev/null +++ b/src/app/block-library/block-library.component.spec.ts @@ -0,0 +1,21 @@ +import { ComponentFixture, TestBed } from '@angular/core/testing'; + +import { BlockLibraryComponent } from './block-library.component'; + +describe('BlockLibraryComponent', () => { + let component: BlockLibraryComponent; + let fixture: ComponentFixture; + + beforeEach(() => { + TestBed.configureTestingModule({ + declarations: [BlockLibraryComponent] + }); + fixture = TestBed.createComponent(BlockLibraryComponent); + component = fixture.componentInstance; + fixture.detectChanges(); + }); + + it('should create', () => { + expect(component).toBeTruthy(); + }); +}); diff --git a/src/app/block-library/block-library.component.ts b/src/app/block-library/block-library.component.ts new file mode 100644 index 00000000..11bbaf82 --- /dev/null +++ b/src/app/block-library/block-library.component.ts @@ -0,0 +1,19 @@ +import { Component } from '@angular/core'; +import {Router} from "@angular/router"; +import {BlockSetId} from "../services/block.service"; + +@Component({ + selector: 'dmm-block-library', + templateUrl: './block-library.component.html', + styleUrls: ['./block-library.component.scss'] +}) +export class BlockLibraryComponent { + constructor(private router: Router) { + } + + goToPersonalWorkspace(blockSetId: BlockSetId) { + this.router.navigateByUrl(`/library/${blockSetId}/build`).then(console.log, console.error) + } + + protected readonly BlockSetId = BlockSetId; +} diff --git a/src/app/block-svg/block-svg.component.html b/src/app/block-svg/block-svg.component.html index a7f39c03..2f9f2767 100644 --- a/src/app/block-svg/block-svg.component.html +++ b/src/app/block-svg/block-svg.component.html @@ -1,16 +1,13 @@ @@ -91,7 +88,7 @@ - + - - - - - - - - - - diff --git a/src/app/block-svg/block-svg.component.scss b/src/app/block-svg/block-svg.component.scss index 8b27ab0f..d343bf1a 100644 --- a/src/app/block-svg/block-svg.component.scss +++ b/src/app/block-svg/block-svg.component.scss @@ -44,16 +44,6 @@ &:hover { cursor: pointer; - .block_background { - fill: color_variable("block_hover"); - @include transition(none); - } - - .block_border { - stroke: color_variable("block_hover_border"); - @include transition(none); - } - .delete_block_button { display: inline; } diff --git a/src/app/block-svg/block-svg.component.spec.ts b/src/app/block-svg/block-svg.component.spec.ts index 5fcc19a9..71f29034 100644 --- a/src/app/block-svg/block-svg.component.spec.ts +++ b/src/app/block-svg/block-svg.component.spec.ts @@ -1,6 +1,9 @@ import { ComponentFixture, TestBed } from '@angular/core/testing'; import { BlockSvgComponent } from './block-svg.component'; +import { HttpClientTestingModule } from '@angular/common/http/testing'; +import * as colorWheelBlockSet from '../../assets/blocks/10x10x10palette/data.json'; +import { BlockSet } from '../models'; describe('BlockSvgComponent', () => { let component: BlockSvgComponent; @@ -8,6 +11,7 @@ describe('BlockSvgComponent', () => { beforeEach(async () => { await TestBed.configureTestingModule({ + imports: [HttpClientTestingModule], declarations: [BlockSvgComponent], }).compileComponents(); }); @@ -15,6 +19,14 @@ describe('BlockSvgComponent', () => { beforeEach(() => { fixture = TestBed.createComponent(BlockSvgComponent); component = fixture.componentInstance; + component.blockSet = colorWheelBlockSet as unknown as BlockSet; + component.block = { + id: 0, + index: 0, + width: 0, + height: 0, + svgUrl: '', + }; fixture.detectChanges(); }); diff --git a/src/app/block-svg/block-svg.component.ts b/src/app/block-svg/block-svg.component.ts index 8c58126d..b2db4a12 100644 --- a/src/app/block-svg/block-svg.component.ts +++ b/src/app/block-svg/block-svg.component.ts @@ -48,16 +48,12 @@ export class BlockSvgComponent implements OnInit, OnChanges, OnDestroy { @Input() blockSet!: BlockSet; - @Input() - closeOverlayObservable?: Observable; - @Output() deleteBlock = new EventEmitter(); strokeDasharray = ''; strokeWidth = 5; - isInfoPanelOpen = false; _eventsSubscription?: Subscription; positionPairs!: ConnectionPositionPair[]; @@ -94,12 +90,6 @@ export class BlockSvgComponent implements OnInit, OnChanges, OnDestroy { } ngOnInit(): void { - if (this.closeOverlayObservable) { - this._eventsSubscription = this.closeOverlayObservable.subscribe(() => { - this.isInfoPanelOpen = false; - }); - } - this.positionPairs = [ { offsetX: -40, //need to convert this numeric approach to a formula based on the width of the overlay @@ -155,36 +145,32 @@ export class BlockSvgComponent implements OnInit, OnChanges, OnDestroy { } } - private mouseDown = false; + private pointerDown = false; private dragging = false; - onMouseOver(e: MouseEvent) { + onPointerOver(e: PointerEvent) { e.stopPropagation(); } - onMouseOut(e: MouseEvent) { + onPointerOut(e: PointerEvent) { e.stopPropagation(); } - onMouseDown() { - this.mouseDown = true; + onPointerDown() { + this.pointerDown = true; } - onMouseMove() { - if (this.mouseDown) { + onPointerMove() { + if (this.pointerDown) { this.dragging = true; } } - onMouseUp() { - if (!this.dragging) { - if (this.mouseDown) { - this.isInfoPanelOpen = !this.isInfoPanelOpen; - } - } else { + onPointerUp() { + if (this.dragging) { this.dragging = false; } - this.mouseDown = false; + this.pointerDown = false; } get textColor() { diff --git a/src/app/block/block.component.spec.ts b/src/app/block/block.component.spec.ts index c509816d..d0835592 100644 --- a/src/app/block/block.component.spec.ts +++ b/src/app/block/block.component.spec.ts @@ -1,6 +1,7 @@ import { ComponentFixture, TestBed } from '@angular/core/testing'; import { BlockComponent } from './block.component'; +import { HttpClientTestingModule } from '@angular/common/http/testing'; describe('BlockComponent', () => { let component: BlockComponent; @@ -8,6 +9,7 @@ describe('BlockComponent', () => { beforeEach(async () => { await TestBed.configureTestingModule({ + imports: [HttpClientTestingModule], declarations: [BlockComponent], }).compileComponents(); }); @@ -15,6 +17,13 @@ describe('BlockComponent', () => { beforeEach(() => { fixture = TestBed.createComponent(BlockComponent); component = fixture.componentInstance; + component.block = { + id: 0, + index: 0, + width: 0, + height: 0, + svgUrl: '', + }; fixture.detectChanges(); }); diff --git a/src/app/block/block.component.ts b/src/app/block/block.component.ts index f1b2e4ac..ac964307 100644 --- a/src/app/block/block.component.ts +++ b/src/app/block/block.component.ts @@ -98,15 +98,6 @@ export class BlockComponent implements OnInit { this.hovered = false; } - // @HostListener('mouseover') - // onHover() { - // this.flipped = true; - // } - // @HostListener('mouseout') - // onHoverEnd() { - // this.flipped = false; - // } - //******************************************** ngOnInit(): void { this.imageWidth = this.block.width; diff --git a/src/app/detail-panel/detail-panel.component.html b/src/app/detail-panel/detail-panel.component.html new file mode 100644 index 00000000..93a63679 --- /dev/null +++ b/src/app/detail-panel/detail-panel.component.html @@ -0,0 +1,24 @@ + + +
+ + +
+ +
+ +
+
+
diff --git a/src/app/detail-panel/detail-panel.component.scss b/src/app/detail-panel/detail-panel.component.scss new file mode 100644 index 00000000..7e731af4 --- /dev/null +++ b/src/app/detail-panel/detail-panel.component.scss @@ -0,0 +1,31 @@ +@import "../styles/core"; + +:host { + padding: 0 48px 400px; + height: 100%; + overflow: scroll; + + .details { + padding: 36px 0; + } + + button { + margin-top: 24px; + padding: 0 16px; + box-sizing: border-box; + height: 40px; + border: 1px solid #31509e; + border-radius: 8px; + font-weight: 600; + font-size: 16px; + font-family: "Inter", sans-serif; + cursor: pointer; + + color: #ffffff; + background: #31509e; + + &:hover { + background: lighten(#31509e, 10%); + } + } +} diff --git a/src/app/detail-panel/detail-panel.component.spec.ts b/src/app/detail-panel/detail-panel.component.spec.ts new file mode 100644 index 00000000..2a89f814 --- /dev/null +++ b/src/app/detail-panel/detail-panel.component.spec.ts @@ -0,0 +1,23 @@ +import { ComponentFixture, TestBed } from '@angular/core/testing'; + +import { DetailPanelComponent } from './detail-panel.component'; +import { HttpClientTestingModule } from '@angular/common/http/testing'; + +describe('DetailPanelComponent', () => { + let component: DetailPanelComponent; + let fixture: ComponentFixture; + + beforeEach(() => { + TestBed.configureTestingModule({ + imports: [HttpClientTestingModule], + declarations: [DetailPanelComponent], + }); + fixture = TestBed.createComponent(DetailPanelComponent); + component = fixture.componentInstance; + fixture.detectChanges(); + }); + + it('should create', () => { + expect(component).toBeTruthy(); + }); +}); diff --git a/src/app/detail-panel/detail-panel.component.ts b/src/app/detail-panel/detail-panel.component.ts new file mode 100644 index 00000000..d6324102 --- /dev/null +++ b/src/app/detail-panel/detail-panel.component.ts @@ -0,0 +1,96 @@ +import { + AfterViewChecked, + Component, + ElementRef, + TrackByFunction, +} from '@angular/core'; +import { WorkspaceService } from '../services/workspace.service'; +import { lookupProperty } from '../lookup'; +import { Block, Coordinates, Molecule } from '../models'; +import { UserService } from '../services/user.service'; + +@Component({ + selector: 'dmm-detail-panel', + templateUrl: './detail-panel.component.html', + styleUrls: ['./detail-panel.component.scss'], +}) +export class DetailPanelComponent implements AfterViewChecked { + block: Block | null = null; + molecule: Molecule | null = null; + + shouldScroll = false; + + constructor( + private workspaceService: WorkspaceService, + private userService: UserService, + private elRef: ElementRef, + ) { + this.workspaceService.selectedMolecule$.subscribe((molecule) => { + if (molecule) { + this.molecule = molecule; + } + }); + this.workspaceService.selectedBlock$.subscribe((block) => { + this.block = block; + this.shouldScroll = true; + }); + } + + trackByBlockIndexId: TrackByFunction = (index, molecule) => { + const block = molecule.blockList[0]; + return `${block?.index}:${block?.id}`; + }; + + get moleculesWithSingleBlocks(): Molecule[] { + if (!this.molecule) return []; + const res: Molecule[] = []; + this.molecule.blockList.sort((a, b) => a.index - b.index); + for (let block of this.molecule.blockList) { + res.push(new Molecule(new Coordinates(0, 0), [block], '')); + } + return res; + } + + get blockSet$() { + return this.workspaceService.blockSet$; + } + + protected readonly lookupProperty = lookupProperty; + + ngAfterViewChecked() { + if (this.shouldScroll) { + this.shouldScroll = false; + queueMicrotask(() => { + this.elRef.nativeElement + .querySelector( + this.block + ? `#block-detail-${this.block.index}` + : '#molecule-detail', + ) + ?.scrollIntoView(); + }); + } + } + + get enableAddToCart() { + const blockSet = this.blockSet$.value; + return ( + blockSet && + this.molecule && + this.molecule.blockList.length === blockSet.moleculeSize && + !this.userService.isGuest() + ); + } + + addMoleculeToMyCart() { + this.workspaceService.clear(); + if (this.enableAddToCart) { + this.workspaceService.addToPersonalCart( + this.blockSet$.value!, + this.molecule!, + ); + this.workspaceService.selectedMolecule$.next(null); + this.workspaceService.selectedBlock$.next(null); + } + } +} diff --git a/src/app/drag-drop-utilities/draggable/draggable.directive.ts b/src/app/drag-drop-utilities/draggable/draggable.directive.ts index 255cefe0..b7b30b95 100644 --- a/src/app/drag-drop-utilities/draggable/draggable.directive.ts +++ b/src/app/drag-drop-utilities/draggable/draggable.directive.ts @@ -26,8 +26,8 @@ export class DraggableDirective implements OnDestroy { @HostBinding('class.dragging') dragging = false; - @HostBinding('attr.touch-action') - touchAction = 'none'; + @HostBinding('style.touch-action') + touchAction = 'pan-y'; @ContentChild(DraggableHelperDirective) helper?: DraggableHelperDirective; @@ -50,6 +50,13 @@ export class DraggableDirective implements OnDestroy { event.stopPropagation(); + // Must cancel implicit pointer capture on touchscreens + // See: https://www.w3.org/TR/pointerevents/#implicit-pointer-capture + const el= event.target as Element; + if (el.hasPointerCapture(event.pointerId)) { + el.releasePointerCapture(event.pointerId); + } + if (!this.helper) { throw new Error('Drag helper not defined'); } @@ -75,6 +82,7 @@ export class DraggableDirective implements OnDestroy { } } + @HostListener('document:pointercancel', ['$event']) @HostListener('document:pointerup', ['$event']) onPointerUp(event: PointerEvent) { clearTimeout(this._timeout); diff --git a/src/app/drag-drop-utilities/droppable/drop-zone.directive.ts b/src/app/drag-drop-utilities/droppable/drop-zone.directive.ts index 24492764..8d5f74a3 100644 --- a/src/app/drag-drop-utilities/droppable/drop-zone.directive.ts +++ b/src/app/drag-drop-utilities/droppable/drop-zone.directive.ts @@ -67,7 +67,6 @@ export class DropZoneDirective implements OnInit, OnDestroy { @HostListener('pointerleave') onPointerLeave() { - // console.log('pointer leave'); this.over = false; clearTimeout(this._timer); this.dragLeave.emit(); diff --git a/src/app/group-cart/group-cart.component.html b/src/app/group-cart/group-cart.component.html new file mode 100644 index 00000000..553f3c43 --- /dev/null +++ b/src/app/group-cart/group-cart.component.html @@ -0,0 +1,222 @@ + +
+
Group Molecule Cart
+
+ + + + + + + +
{{ mode == "gallery" ? "Gallery View" : "List View" }}
+
+
+
+ +
+
+ +
+ + + +
+
+
+
+
+ + + + + + {{ property.label }} + + + {{ property.label }} + + + + + + + + + + + +
+ +
+
+ + +

The cart is empty

+
+ +
+
Compare Molecule Details
+
+
+ +
+
+
+ +
+
+ +
+ + + + + + +
Select up to 3 molecules
+
+
+ +
+ +
+
+
+
+
+ + + + +
+
+
diff --git a/src/app/group-cart/group-cart.component.scss b/src/app/group-cart/group-cart.component.scss new file mode 100644 index 00000000..a90e4bb0 --- /dev/null +++ b/src/app/group-cart/group-cart.component.scss @@ -0,0 +1,252 @@ +:host { + height: 100%; + overflow: scroll; + display: block; + + + .action-buttons { + display: flex; + gap: 8px; + margin: 16px 0; + + & > * { + flex: auto; + } + + & ::ng-deep button { + border: 1px solid #31509e; + border-radius: 8px; + font-weight: 600; + font-size: 14px; + color: #31509e; + background: #ffffff; + &:hover { + background: lighten(#31509e, 50%); + } + } + } + + .main { + min-height: 100%; + box-sizing: border-box; + padding: 64px 116px 76px; + position: relative; + + .title { + font-family: "Inter", sans-serif; + font-weight: 700; + font-size: 24px; + } + + .molecules { + margin-top: 48px; + display: flex; + flex-wrap: wrap; + column-gap: 48px; + row-gap: 48px; + + &.shrunk { + width: 50%; + } + + .molecule { + width: 530px; + } + } + + .return-button { + margin-top: 156px; + font-weight: 700; + font-size: 24px; + display: flex; + justify-content: flex-end; + + ::ng-deep button { + width: 388px; + height: 85px; + background: #31509e; + border: 1px solid #31509e; + border-radius: 8px; + font-family: "Inter", sans-serif; + font-style: normal; + color: #ffffff; + } + } + } + + .control_bar { + height: 56px; + width: 100%; + display: flex; + align-items: center; + gap: 48px; + margin: { + top: 36px; + bottom: 48px; + } + + ::ng-deep .p-dropdown { + border-radius: 24px; + } + + .search { + box-sizing: border-box; + flex: 1; + background: #f8f8f8; + border: 1px solid #959595; + border-radius: 16px; + display: flex; + align-items: stretch; + + .icon { + margin: 18px; + flex: none; + } + + input { + flex: 1; + margin-right: 10px; + background: none; + border: none; + outline: none; + font-family: "Inter", sans-serif; + font-size: 20px; + } + } + } + + .dropdown_content { + width: 180px; + height: 30px; + padding: 0; + display: flex; + align-items: center; + gap: 10px; + } + + .comparison { + height: 100%; + display: flex; + flex-direction: column; + + .compared_molecules { + align-self: center; + flex: auto; + display: flex; + height: 100%; + align-items: stretch; + gap: 72px; + margin-top: 48px; + + .molecule { + width: 380px; + flex: none; + border: 1px solid #dedede; + border-radius: 16px; + padding: 32px; + } + + ::ng-deep .molecule { + height: 100%; + } + } + } + + .selection_panel { + position: fixed; + width: 564px; + top: 0; + right: 0; + bottom: 0; + margin: 32px; + background: #ffffff; + box-shadow: 0px 0px 15px rgba(0, 0, 0, 0.25); + border-radius: 16px; + transform: translateX(150%); + transition: all 0.2s; + padding: 20px; + display: flex; + flex-direction: column; + + &.show { + transform: none; + } + + .panel_title { + margin-left: 10px; + font-family: "Inter", sans-serif; + font-weight: 700; + font-size: 24px; + } + + .molecules { + flex: auto; + overflow: scroll; + margin: 32px 0; + + .molecule { + margin: 20px 0; + } + } + } + + .buttons { + display: flex; + gap: 24px; + + ::ng-deep button { + display: block; + height: 36px; + width: 100%; + border: none; + box-shadow: none; + border-radius: 8px; + font-weight: 700; + //font-size: 14px; + padding: 0; + font-family: "Inter", sans-serif; + } + + .secondary-button { + flex: 1; + + ::ng-deep button { + color: #31509e; + background: #ffffff; + border: 1px solid #31509e; + + &:hover { + background: lighten(#31509e, 50%); + } + + &:active { + background: darken(#ffffff, 10%); + } + } + } + + .primary-button { + flex: 1; + + ::ng-deep button { + color: #ffffff; + background: #31509e; + + &:hover { + background: lighten(#31509e, 10%); + } + + &:active { + background: darken(#31509e, 10%); + } + } + } + } +} + +.close_button { + position: absolute; + right: 24px; + top: 20px; + cursor: pointer; +} diff --git a/src/app/group-cart/group-cart.component.spec.ts b/src/app/group-cart/group-cart.component.spec.ts new file mode 100644 index 00000000..45550c07 --- /dev/null +++ b/src/app/group-cart/group-cart.component.spec.ts @@ -0,0 +1,24 @@ +import { ComponentFixture, TestBed } from '@angular/core/testing'; + +import { GroupCartComponent } from './group-cart.component'; +import { HttpClientTestingModule } from '@angular/common/http/testing'; +import { RouterTestingModule } from '@angular/router/testing'; + +describe('GroupCartComponent', () => { + let component: GroupCartComponent; + let fixture: ComponentFixture; + + beforeEach(() => { + TestBed.configureTestingModule({ + imports: [HttpClientTestingModule, RouterTestingModule], + declarations: [GroupCartComponent], + }); + fixture = TestBed.createComponent(GroupCartComponent); + component = fixture.componentInstance; + fixture.detectChanges(); + }); + + it('should create', () => { + expect(component).toBeTruthy(); + }); +}); diff --git a/src/app/group-cart/group-cart.component.ts b/src/app/group-cart/group-cart.component.ts new file mode 100644 index 00000000..40c8440d --- /dev/null +++ b/src/app/group-cart/group-cart.component.ts @@ -0,0 +1,62 @@ +import { Component } from '@angular/core'; +import { Molecule } from '../models'; +import { ActivatedRoute } from '@angular/router'; +import { Location } from '@angular/common'; +import { lookupProperty } from '../lookup'; +import { BlockSetId } from '../services/block.service'; +import { WorkspaceService } from '../services/workspace.service'; +import { UserService } from '../services/user.service'; + +type ViewMode = 'gallery' | 'list'; + +@Component({ + selector: 'dmm-group-cart', + templateUrl: './group-cart.component.html', + styleUrls: ['./group-cart.component.scss'], +}) +export class GroupCartComponent { + viewModes: ViewMode[] = ['gallery', 'list']; + currentViewMode: ViewMode = 'gallery'; + + selected: Molecule[] = []; + comparisonViewOpen = false; + + constructor( + private workspaceService: WorkspaceService, + private userService: UserService, + private location: Location, + private route: ActivatedRoute, + ) { + this.route.paramMap.subscribe((paramMap) => { + const groupId = Number(paramMap.get('groupId')); + const blockSetId = paramMap.get('blockSetId') as BlockSetId; + this.workspaceService.reset(groupId, blockSetId); + }); + } + + get groupCart$() { + return this.workspaceService.groupCart$; + } + + get blockSet$() { + return this.workspaceService.blockSet$; + } + + isMyMolecule(molecule: Molecule) { + return this.userService.user$.value?.id === molecule.userId; + } + + takeBack(molecule: Molecule) { + this.workspaceService.retractMolecules([molecule]); + } + + removeFromSelected(molecule: Molecule) { + this.selected = this.selected.filter((m) => m !== molecule); + } + + goBackToWorkspace() { + this.location.back(); + } + + protected readonly lookupProperty = lookupProperty; +} diff --git a/src/app/groups/groups.component.html b/src/app/groups/groups.component.html new file mode 100644 index 00000000..ea19aac3 --- /dev/null +++ b/src/app/groups/groups.component.html @@ -0,0 +1,71 @@ +

Active Group Workspaces ({{ groups.length }})

+
+
+
{{ group.name }}
+
+
Join Code
+
{{ group.join_code.code }}
+
+
+
Block Set ID
+
{{ group.block_set_id }}
+
+
+
Number of Members
+
{{ group.members.length }}
+
+ +
+
+
+ + + +
Add a Group
+
+
+
+ + +
+ +
+
+ {{ joinCode[i] || '' }} +
+
+ + +
+ +
Group Name
+ +
Join Code
+
+ +
{{ joinCode }}
+ + + +
+ +
+
+ + +
+
+ + +
+
+
+ +
+ +
diff --git a/src/app/groups/groups.component.scss b/src/app/groups/groups.component.scss new file mode 100644 index 00000000..9fed37c9 --- /dev/null +++ b/src/app/groups/groups.component.scss @@ -0,0 +1,201 @@ +:host { + display: block; + height: 100%; + padding: 64px 116px; + overflow: scroll; + + .title { + font-family: 'Inter'; + font-weight: 700; + font-size: 24px; + } + + .cards { + min-height: 256px; + margin: 48px 0; + display: flex; + flex-direction: row; + flex-wrap: wrap; + gap: 52px; + align-items: stretch; + } + + .card { + min-height: 256px; + width: 384px; + border: 1px solid #DEDEDE; + border-radius: 16px; + padding: 12px 24px; + font-family: 'Inter'; + + .create { + width: 100%; + height: 100%; + display: flex; + flex-direction: column; + align-items: center; + justify-content: center; + cursor: pointer; + + .text { + margin: 16px; + font-weight: 600; + font-size: 16px; + color: #31509E; + } + } + + .name { + font-weight: 700; + font-size: 16px; + color: #31509E; + } + + .field { + margin: 16px 0; + + .label { + margin: 6px 0; + font-weight: 700; + font-size: 12px; + color: #8E8E8E; + } + + .value { + margin: 6px 0; + font-weight: 600; + font-size: 20px; + } + } + + ::ng-deep button { + box-sizing: border-box; + height: 40px; + background: white; + border: 1px solid #31509E; + border-radius: 8px; + font-weight: 600; + font-size: 16px; + color: #31509E; + font-family: 'Inter'; + + &:hover { + background: lighten(#31509E, 50%); + } + } + } + + p-dialog { + width: 424px; + + ::ng-deep .p-dialog-content { + padding: 0 48px 32px; + + + ::ng-deep button { + display: block; + height: 36px; + width: 100%; + border: none; + box-shadow: none; + border-radius: 8px; + font-weight: 700; + font-size: 14px; + padding: 0; + font-family: 'Inter'; + } + + .secondary-button ::ng-deep button { + color: #31509E; + background: #FFFFFF; + + &:hover { + background: lighten(#31509E, 50%); + } + } + + .primary-button ::ng-deep button { + color: #FFFFFF; + background: #31509E; + + &:hover { + background: lighten(#31509E, 10%); + } + } + + } + + ::ng-deep .p-dialog-header { + padding: 16px; + } + + + .join-code-popup { + + .join-code { + display: flex; + justify-content: space-between; + margin-bottom: 24px; + + .join-code-digit { + display: flex; + align-items: center; + justify-content: center; + box-sizing: border-box; + width: 56px; + height: 72px; + background: #F8F8F8; + border: 1px solid #DEDEDE; + border-radius: 8px; + font-family: 'Inter'; + font-weight: 600; + font-size: 24px; + } + } + + + .input-label { + font-family: 'Inter'; + font-weight: 400; + font-size: 16px; + margin-bottom: 8px; + } + + ::ng-deep input { + margin-bottom: 24px; + width: 100%; + background: #F8F8F8; + border: 1px solid #DEDEDE; + border-radius: 16px; + font-weight: 700; + font-size: 14px; + color: black; + + ::placeholder { + color: #959595; + } + } + + .join-code-preview { + display: flex; + align-items: center; + gap: 8px; + font-family: 'Inter'; + font-weight: 600; + font-size: 24px; + color: #1E1E1E; + } + + .copy-button { + cursor: pointer; + } + } + } + +} + +.error-message { + position: fixed; + right: 32px; + bottom: 32px; +} diff --git a/src/app/groups/groups.component.spec.ts b/src/app/groups/groups.component.spec.ts new file mode 100644 index 00000000..fb787825 --- /dev/null +++ b/src/app/groups/groups.component.spec.ts @@ -0,0 +1,23 @@ +import { ComponentFixture, TestBed } from '@angular/core/testing'; + +import { GroupsComponent } from './groups.component'; +import {HttpClientTestingModule} from "@angular/common/http/testing"; + +describe('GroupsComponent', () => { + let component: GroupsComponent; + let fixture: ComponentFixture; + + beforeEach(() => { + TestBed.configureTestingModule({ + imports: [HttpClientTestingModule], + declarations: [GroupsComponent] + }); + fixture = TestBed.createComponent(GroupsComponent); + component = fixture.componentInstance; + fixture.detectChanges(); + }); + + it('should create', () => { + expect(component).toBeTruthy(); + }); +}); diff --git a/src/app/groups/groups.component.ts b/src/app/groups/groups.component.ts new file mode 100644 index 00000000..75f97bdb --- /dev/null +++ b/src/app/groups/groups.component.ts @@ -0,0 +1,110 @@ +import { Component, HostListener } from '@angular/core'; +import { UserService } from '../services/user.service'; +import { UserGroup } from '../models'; +import { BlockService, BlockSetId } from '../services/block.service'; +import { Router } from '@angular/router'; +import { WorkspaceService } from '../services/workspace.service'; +import { Message } from 'primeng/api'; + +@Component({ + selector: 'dmm-groups', + templateUrl: './groups.component.html', + styleUrls: ['./groups.component.scss'], +}) +export class GroupsComponent { + errorMessages: Message[] = []; + + groups: UserGroup[] = []; + + indices = [...Array(5).fill(0).keys()]; + joinCode = '' + + newGroupName: string = ''; + availableBlockSets = [BlockSetId.ColorWheel, BlockSetId.OPV]; + newGroupBlockSetId: BlockSetId = BlockSetId.ColorWheel; + + _joinCodePopupVisible = false; + get joinCodePopupVisible() { + return this._joinCodePopupVisible; + } + + set joinCodePopupVisible(v) { + this._joinCodePopupVisible = v; + if (!v) { + this.joinCode = '' + this.joinCodeCreated = false; + } + } + + joinCodeCreated = false; + + constructor( + private userService: UserService, + private router: Router, + ) { + this.fetchGroups(); + } + + @HostListener('document:keydown', ['$event']) + onKeyUp(e: KeyboardEvent) { + if (this.joinCodeCreated) return; + if (this.joinCode.length && e.key === 'Backspace') { + this.joinCode = this.joinCode.slice(0, -1); + } else if (this.joinCode.length < 5 && /^[a-z0-9]$/.test(e.key)) { + this.joinCode = this.joinCode + e.key.toUpperCase() + } + } + + enterWorkspace(groupId: number) { + this.router.navigateByUrl(`groups/${groupId}/build`); + } + + fetchGroups() { + this.userService + .getUserGroups() + .subscribe((groups) => (this.groups = groups)); + } + + joinGroup() { + this.userService.joinGroup(this.joinCode).subscribe( + () => { + this.fetchGroups(); + this.joinCodePopupVisible = false; + }, + () => { + this.errorMessages = [ + { severity: 'error', detail: `Group doesn't exist` }, + ]; + }, + ); + } + + createJoinCode() { + this.userService.generateCode().subscribe(({code}) => { + this.joinCode = code; + this.joinCodeCreated = true; + }) + } + + createGroup() { + this.userService + .createGroup( + this.joinCode, + this.newGroupName, + this.newGroupBlockSetId, + ) + .subscribe( + () => { + this.fetchGroups(); + this.joinCodePopupVisible = false; + }, + ({ error }) => { + this.errorMessages = [{ severity: 'error', detail: error?.detail }]; + }, + ); + } + + copyJoinCode() { + navigator.clipboard.writeText(this.joinCode); + } +} diff --git a/src/app/interceptors/auth.interceptor.spec.ts b/src/app/interceptors/auth.interceptor.spec.ts new file mode 100644 index 00000000..a2b96c88 --- /dev/null +++ b/src/app/interceptors/auth.interceptor.spec.ts @@ -0,0 +1,18 @@ +import { TestBed } from '@angular/core/testing'; + +import { AuthInterceptor } from './auth.interceptor'; +import {HttpClientTestingModule} from "@angular/common/http/testing"; + +describe('AuthInterceptorInterceptor', () => { + beforeEach(() => + TestBed.configureTestingModule({ + imports: [HttpClientTestingModule], + providers: [AuthInterceptor], + }), + ); + + it('should be created', () => { + const interceptor: AuthInterceptor = TestBed.inject(AuthInterceptor); + expect(interceptor).toBeTruthy(); + }); +}); diff --git a/src/app/interceptors/auth.interceptor.ts b/src/app/interceptors/auth.interceptor.ts new file mode 100644 index 00000000..fc646f31 --- /dev/null +++ b/src/app/interceptors/auth.interceptor.ts @@ -0,0 +1,29 @@ +import { Injectable } from '@angular/core'; +import { + HttpRequest, + HttpHandler, + HttpEvent, + HttpInterceptor, +} from '@angular/common/http'; +import { Observable } from 'rxjs'; +import { UserService } from '../services/user.service'; + +@Injectable() +export class AuthInterceptor implements HttpInterceptor { + constructor(private userService: UserService) {} + + intercept( + request: HttpRequest, + next: HttpHandler, + ): Observable> { + const token = this.userService.accessToken; + if (token) { + request = request.clone({ + setHeaders: { + authorization: `Bearer ${token}`, + }, + }); + } + return next.handle(request); + } +} diff --git a/src/app/login/login.component.html b/src/app/login/login.component.html new file mode 100644 index 00000000..656eb5ba --- /dev/null +++ b/src/app/login/login.component.html @@ -0,0 +1,1039 @@ +
+ +

+ Have an account? +

+
+ + +
+
+ + +
+
+
Login
+
Continue as Guest
+
+
+ Don’t have an account? Sign up +
+
+ +

+ Sign Up +

+
+ + +
+
+ + +
+
+ + +
+
+ + +
+
+
Create Account
+
+
+ Already have an account? Log in +
+
+
+ +
+ +
+ + +
+
+
+
+ +
+
+ +
+
+
+ +
+
+ +
+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
+ +
+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
+ + +
+ diff --git a/src/app/login/login.component.scss b/src/app/login/login.component.scss new file mode 100644 index 00000000..6034f8cf --- /dev/null +++ b/src/app/login/login.component.scss @@ -0,0 +1,1219 @@ +@import "../styles/core"; + +:host { + position: fixed; + left: 0; + right: 0; + top: 0; + bottom: 0; + background: white; + display: flex; + align-items: center; + justify-content: center; + font-family: 'Inter'; + + .main { + z-index: get_index("splash") + 1; + + width: 1080px; + padding-right: 626px; + + h1 { + font-weight: 500; + font-size: 30px; + } + + .input { + margin: 24px 0; + + label, input { + display: block; + width: 100%; + } + + label { + margin: 8px 0; + } + + + ::ng-deep p-password div { + width: 100%; + } + + ::ng-deep input { + width: 100%; + background: #F8F8F8; + border: 1px solid #DEDEDE; + border-radius: 16px; + font-weight: 700; + font-size: 14px; + color: black; + + ::placeholder { + color: #959595; + } + } + + } + + .buttons { + display: flex; + justify-content: space-between; + gap: 12px; + + p-button { + flex: auto; + + ::ng-deep button { + width: 100%; + } + } + } + } + + .button { + cursor: pointer; + display: inline-block; + + min: { + width: 110px; + } + + border: none; + + color: get_color("text"); //background + background: { + color: get_color("splash_button"); + } + + margin: { + top: $padding; + right: 10px; + } + padding: $padding ($padding * 1.5); + + font: { + weight: bold; + } + text: { + align: center; + } + + @include border-radius(2000px); //$border_radius); + + &:hover { + color: get_color("background"); //background + background: { + color: get_color("splash_button_hover"); + } + } + } + + a { + color: black; + } +} + +.error-message { + z-index: get_index('splash') + 1; + position: fixed; + right: 32px; + bottom: 32px; +} + +// copied from `SplashComponent` + +/**************** splash css ******************/ + +$splash_padding: 20px; //padding around screen +$splash_position: 60%; //pivot position from top of screen (where title and footer meet) +$splash_footer_height: 175px; + +$splash_form_field_width: 240px; + +//**************** custom mixins ****************** + +//inspired by https://codepen.io/P1N2O/pen/pyBNzX +@mixin gradient_background($name, $color, $speed: 10s) { + .background_#{$name} { + position: absolute; + z-index: -10; + + background-image: radial-gradient( + rgba($color, 0.5) 20%, + rgba($color, 0) 60% + ); + + @include animation(gradient $speed ease infinite); + @include translate(-50%, -50%); + + @content; + } +} + +//**************** animations ****************** + +@include keyframes(gradient) { + 0% { + @include opacity(100); + } + 50% { + @include opacity(0); + } + 100% { + @include opacity(100); + } +} + +@include keyframes(fade_in) { + 0% { + @include opacity(0); + } + 100% { + @include opacity(100); + } +} + +@include keyframes(slide_down) { + 0% { + @include translate(0%, -40%); + @include opacity(0); + } + 100% { + @include translate(0%, 0%); + @include opacity(100); + } +} + +@include keyframes(slide_right) { + 0% { + @include translate(-30px, 0%); + @include opacity(0); + } + 100% { + @include translate(0px, 0%); + @include opacity(100); + } +} + +@include keyframes(rotate) { + 0% { + @include rotate(0deg); + } + 100% { + @include rotate(360deg); + } +} + +@include keyframes(yellow_drop_in) { + 0% { + @include translate(0px, 0px); + @include rotate(0deg); + } + 20% { + @include translate(0px, 0px); + @include rotate(45deg); + } + 28% { + @include translate(0px, 100px); + } + 90% { + @include translate(0px, 100px); + } + 100% { + @include translate(0px, 0px); + @include rotate(25deg); + } +} + +@include keyframes(arms_dangle) { + 0% { + @include rotate(0deg); + } + 20% { + @include rotate(-2deg); + } + 23% { + @include rotate(-20deg); + } + 28% { + @include rotate(-6deg); + } + + //extra wave + 40% { + @include rotate(4deg); + } + 46% { + @include rotate(-12deg); + } + 52% { + @include rotate(4deg); + } + 58% { + @include rotate(-12deg); + } + 64% { + @include rotate(-6deg); + } + + 90% { + @include rotate(-6deg); + } + 100% { + @include rotate(-60deg); + } +} + +@include keyframes(arms_dangle_opposite) { + 0% { + @include rotate(0deg); + } + 20% { + @include rotate(-1deg); + } + 23% { + @include rotate(20deg); + } + 28% { + @include rotate(6deg); + } + 90% { + @include rotate(6deg); + } + 100% { + @include rotate(60deg); + } +} + +@include keyframes(floating) { + 0% { + @include rotate(0deg); + } + 30% { + @include rotate(2deg); + } + 50% { + @include rotate(-2.5deg); + } + 100% { + @include rotate(0deg); + } +} + +@include keyframes(floating_opposite) { + 0% { + @include rotate(0deg); + } + 30% { + @include rotate(-5deg); + } + 50% { + @include rotate(5.5deg); + } + 100% { + @include rotate(0deg); + } +} + +@include keyframes(blink) { + 0% { + @include translate(0px, -6px); + } + 94% { + @include translate(0px, -6px); + } + 97% { + @include translate(0px, 0px); + } + 100% { + @include translate(0px, -6px); + } +} + +@include keyframes(moustache) { + 0% { + @include rotate(0deg); + } + 80% { + @include rotate(0deg); + } + 90% { + @include rotate(20deg); + } + 100% { + @include rotate(0deg); + } +} + +@include keyframes(cape_flapping) { + 0% { + transform: skew(0deg, 0deg); + } + 12% { + transform: skew(5deg, -5deg); //15 + } + 22% { + transform: skew(0deg, -3deg); + } + 35% { + transform: skew(1deg, -5deg); //15 + } + 70% { + transform: skew(-1deg, 1deg); + } + 80% { + transform: skew(0deg, -1deg); + } + 85% { + transform: skew(2deg, 2deg); //15 + } + 100% { + transform: skew(0deg, 0deg); + } +} + +@include keyframes(raise_arms) { + 0% { + transform: scale(1, -1); + } + 40% { + transform: scale(1, -1); + } + 45% { + transform: scale(1, 1); + } + 95% { + transform: scale(1, 1); + } + 100% { + transform: scale(1, -1); + } +} + +@include keyframes(high_five) { + 0% { + transform: scale(1, -1); + } + 35% { + transform: scale(1, -1); + } + 40% { + transform: scale(1, 1); + } + 95% { + transform: scale(1, 1); + } + 100% { + transform: scale(1, -1); + } +} + +@include keyframes(molecule_red_animation) { + 0% { + right: -190px; + top: 30%; + @include rotate(0deg); + } + 20% { + right: 5%; + top: 30%; + @include rotate(45deg); + } + 46% { + right: 2%; + top: 30%; + @include rotate(20deg); + } + 52% { + right: 1%; + top: 30%; + @include rotate(30deg); + // filter: none; + } + 58% { + right: 18%; + top: -160px; + @include rotate(20deg); + // filter: blur(10px); + } + 100% { + right: 18%; + top: -160px; + @include rotate(20deg); + // filter: none; + } +} + +@include keyframes(goggle_shift) { + 0% { + @include rotate(0deg); + @include translate(0px, 0px); + } + 12% { + @include translate(4px, -1px); + } + 17% { + @include translate(-2px, 0px); + } + 20% { + @include translate(0px, 0px); + } + 40% { + @include rotate(8deg); + } + 50% { + @include rotate(-10deg); + } + 52% { + @include rotate(12deg); + } + 54% { + @include rotate(-12deg); + } + 56% { + @include rotate(0deg); + } + 100% { + @include rotate(0deg); + } +} + +@include keyframes(red_swing) { + 0% { + @include rotate(0deg); + } + 14% { + @include rotate(-10deg); + } + 20% { + @include rotate(6deg); + } + 24% { + @include rotate(-10deg); + } + 28% { + @include rotate(0deg); + } + + 38% { + @include rotate(6deg); + } + 45% { + @include rotate(0deg); + } + 48% { + @include rotate(-16deg); + } + + 100% { + @include rotate(0deg); + } +} + +@include keyframes(up_up_and_away) { + 0% { + @include translate(0px, 0px); + @include rotate(0deg); + } + 20% { + @include rotate(18deg); + } + 24% { + @include rotate(-12deg); + } + 40% { + @include rotate(2deg); + } + 44% { + @include rotate(18deg); + } + + 50% { + @include translate(0px, 0px); + } + 54% { + @include translate(-5px, -9px); + } + 100% { + @include translate(-5px, -9px); + } +} + +@include keyframes(motion_line_animation) { + 0% { + @include scale(0); + @include opacity(0); + } + 52% { + @include scale(0); + @include opacity(0); + } + 55% { + @include scale(1); + @include opacity(100); + } + 100% { + @include scale(1); + @include opacity(100); + } +} + +@include keyframes(green_tilt) { + 0% { + transform: skew(0deg, 0deg); + } + 30% { + transform: skew(0deg, 0deg); + } + 33% { + transform: skew(-4deg, 0deg); + } + 36% { + transform: skew(0deg, 0deg); + } + 100% { + transform: skew(0deg, 0deg); + } +} + +@include keyframes(open_mouth) { + 0% { + transform: scale(1, 1); + } + 70% { + transform: scale(1, 1); + } + + 74% { + transform: scale(1, 0.3); + } + 97% { + transform: scale(1, 0.3); + } + + 100% { + transform: scale(1, 1); + } +} + +@include keyframes(jump) { + 0% { + @include translate(0px, 0px); + @include rotate(0deg); + } + 35% { + @include translate(0px, 0px); + } + 38% { + @include translate(0px, 4px); + } + 41% { + @include translate(0px, 0px); + @include rotate(5deg); + } + + //wiggle + 43% { + @include rotate(5deg); + } + 45% { + @include rotate(-5deg); + } + 47% { + @include rotate(3deg); + } + 49% { + @include rotate(0deg); + } + + 100% { + @include translate(0px, 0px); + @include rotate(0deg); + } +} + +@include keyframes(jump_legs) { + 0% { + @include translate(0px, 0px); + } + 30% { + @include translate(0px, 0px); + } + 33% { + @include translate(0px, -2px); + } + 36% { + @include translate(0px, 0px); + } + 100% { + @include translate(0px, 0px); + } +} + +@include keyframes(form_animation) { + 0% { + max: { + height: 0px; + } + } + 100% { + max: { + height: 120px; + } + } +} + +@include keyframes(form_field_animation) { + 0% { + max: { + width: 0px; + } + } + 100% { + max: { + width: $splash_form_field_width; + } + } +} + +//**************** css ****************** + +.splash { + position: absolute; + left: 0px; + right: 0px; + top: 0px; + bottom: 0px; + z-index: get_index("splash"); + + background: { + color: color_variable("background"); + } + + .splash_background { + // filter: blur(60px); //not needed and it really slows performance down on some browsers + + //NOTE: change the animation speed slightly for each set to provide a bit more randomness. try and use prime numbers (or ones that one line up with each other very often) + @include gradient_background("green", #8cdcac, 10s) { + left: 15vw; + top: 30vh; + + width: 150vw; //circle based on width of browser + height: 150vw; + + @include animation-delay(0s); //offset start of animation + + &.green_2 { + left: 85vw; + top: 60vh; + + width: 120vw; //circle based on width of browser + height: 120vw; + + @include animation-delay(-5s); + } + } + + @include gradient_background("purple", #c8b2f7, 13s) { + left: 60vw; + top: 85vh; + + width: 130vw; //circle based on width of browser + height: 130vw; + + @include animation-delay(-2s); //offset start of animation + + &.purple_2 { + left: 40vw; + top: -10vh; + + width: 140vw; //circle based on width of browser + height: 140vw; + + @include animation-delay(-7s); + } + } + + @include gradient_background("blue", #549cde, 17s) { + left: 110vw; + top: 45vh; + + width: 120vw; //circle based on width of browser + height: 120vw; + + @include animation-delay(-4s); //offset start of animation + + &.blue_2 { + left: 20vw; + top: 80vh; + + width: 120vw; //circle based on width of browser + height: 120vw; + + @include animation-delay(-10s); + } + } + } + + .title_container { + position: absolute; + left: 20%; + right: 20%; + bottom: ( + 100% - $splash_position + ); //$splash_footer_height + $splash_padding; + z-index: 200; //above footer + + @include not_desktop() { + left: $padding * 2; + right: $padding * 2; + } + + .title_welcome { + font: { + size: 140%; + } + line: { + height: 120%; + } + + @include animation(slide_down 1s easing($ease-in-out-cubic) 0.15s both); + } + + .title_logo { + margin: { + top: $padding * 0.5; + } + + font: { + size: 350%; + weight: 900; + } + text: { + transform: uppercase; + } + line: { + height: 110%; + } + + @include animation(slide_right 1s easing($ease-in-out-cubic) 0.15s both); + } + + .title_tagline { + margin: { + top: $padding * 0.2; + bottom: $padding * 0.5; + } + + line: { + height: 140%; + } + + @include animation(fade_in 1s easing($ease-in-out-cubic) 0.75s both); + } + + .form { + overflow: hidden; + + max: { + height: 0px; + } + + &.active { + //todo: change to angular animtion to get proper height instead of guessing + @include animation( + form_animation 0.65s easing($ease-in-out-cubic) both + ); + + input { + @include animation( + form_field_animation 0.35s easing($ease-in-out-cubic) both + ); + } + } + + input { + display: block; + overflow: hidden; + + width: $splash_form_field_width; + + margin: { + top: $padding; + left: 3px; //offset to provide room for focus + } + padding: ($padding * 0.5) ($padding * 0.5); + + border: 0px; + + @include border-radius($border_radius); + + &:nth-child(1) { + @include animation-delay(0.35s); + } + + &:nth-child(2) { + @include animation-delay(0.65s); + } + } + } + + .button { + cursor: pointer; + display: inline-block; + + min: { + width: 110px; + } + + color: get_color("text"); //background + background: { + color: get_color("splash_button"); + } + + margin: { + top: $padding; + left: -(26px); + } + padding: $padding ($padding * 1.5); + + font: { + weight: bold; + } + text: { + align: center; + } + + @include border-radius(2000px); //$border_radius); + @include animation( + floating 6s easing($ease-in-out-back) 0s both infinite + ); + + &:hover { + color: get_color("background"); //background + background: { + color: get_color("splash_button_hover"); + } + } + } + } + + .molecule_red { + position: absolute; + right: 0%; + top: 30%; + z-index: 1000; //above everything + + pointer-events: none; + + @include transform-origin(25px 40px); + @include animation( + molecule_red_animation 9s easing($ease-in-out-cubic) 1s both infinite + ); + + svg { + @include scale(1.8); + } + + .blink { + ellipse { + @include animation-duration(4.5s); + @include animation-delay(-2s); + } + } + + .goggles { + @include transform-origin(16.5px 14px); + transform-box: fill-box; + @include animation(goggle_shift 9s easing($ease-in-out) 1s both infinite); + } + + .arms { + @include transform-origin(40px 35px); + transform-box: fill-box; + @include animation( + up_up_and_away 9s easing($ease-in-out) 1s both infinite + ); + } + + .legs { + @include transform-origin(12px 10px); + transform-box: fill-box; + @include animation(red_swing 9s easing($ease-in-out) 1s both infinite); + } + + .motion_lines { + @include transform-origin(0px 0px); + transform-box: fill-box; + @include animation( + motion_line_animation 9s easing($ease-in-out) 1s both infinite + ); + } + + //animation delay, placed here to see all the parts that need to be set the same + @include animation-delay(1s); + .goggles, + .arms, + .legs, + .motion_lines { + @include animation-delay(1s); + } + + @include not_desktop() { + svg { + @include scale(1.4); + } + } + } + + .molecule_yellow { + position: absolute; + left: 40%; + top: -100px; + z-index: 100; + + @include animation( + yellow_drop_in 12s easing($ease-in-out-back) 4s both infinite + ); + + svg { + @include scale(1.8); + } + + .left_arm { + @include transform-origin(15px 0px); + transform-box: fill-box; + @include animation( + arms_dangle 12s easing($ease-in-out-back) 4s both infinite + ); + } + + .right_arm { + @include transform-origin(0px 0px); + transform-box: fill-box; + @include animation( + arms_dangle_opposite 12s easing($ease-in-out) 4s both infinite + ); + } + + .blink { + ellipse { + @include animation-duration(9s); + @include animation-delay(-4s); + } + } + } + + .molecule_blue { + svg { + @include scale(1.3); + } + + .blink { + ellipse { + // @include animation-duration(6s); + @include animation-delay(-2s); + } + } + + .molecule { + @include transform-origin(center -5px); + transform-box: fill-box; + @include animation( + floating 6s easing($ease-in-out-back) 0s both infinite + ); + } + + .legs { + @include transform-origin(center 0px); + transform-box: fill-box; + @include animation( + floating_opposite 6s easing($ease-in-out-back) 0s both infinite + ); + // @include animation-delay(-0.25s); + } + + .cape { + @include transform-origin(0px 0px); + transform-box: fill-box; + @include animation( + cape_flapping 4s easing($ease-in-out-sine) 0s both infinite + ); + } + } + + .eye { + @include translate(2px, 1.5px); + + .sclera { + @include translate(-2px, -1.5px); + } + + .pupil { + transform-box: fill-box; + transform: rotate(var(--deg)); + } + } + + .blink { + ellipse { + @include transform-origin(0px 0px); + transform-box: fill-box; + @include animation(blink 7s easing($ease-out-sine) 0s both infinite); + } + } + + .moustache_left { + @include transform-origin(11px 2.5px); + transform-box: fill-box; + @include animation(moustache 4s easing($ease-in-out-back) 0s both infinite); + } + + .moustache_right { + @include transform-origin(3px 2.5px); + transform-box: fill-box; + @include animation( + moustache 4s easing($ease-in-out-back) 0s both infinite alternate-reverse + ); + } + + .shadow { + fill: rgba(#888, 0.1); + } + + .footer_container { + position: absolute; + //left: 20%; + right: 20%; + top: calc(#{$splash_position} + #{$padding}); + z-index: 100; + + display: flex; + align-items: flex-end; + gap: $padding * 0.5; + + // height: $splash_footer_height; + + @include not_desktop() { + left: $padding * 2; + right: $padding * 2; + } + + .molecule_green { + flex-grow: 1; + + margin: { + left: $padding * 2; + bottom: -2px; //offset because of svg shadow not lining up perfectly with orange shadows + } + + @include transform-origin(25px 55px); + @include animation(green_tilt 9s easing($ease-in-out) 0s both infinite); + + @include not_desktop() { + margin: { + left: 0px; + } + } + + svg { + @include scale(1.3); + } + + .blink { + ellipse { + @include animation-duration(6s); + @include animation-delay(-5s); + } + } + + .molecule_body { + @include transform-origin(32px 15px); + transform-box: fill-box; + @include animation(jump 9s easing($ease-in-out) 0s both infinite); + } + + .left_leg { + @include transform-origin(0px 0px); + transform-box: fill-box; + @include animation( + jump_legs 9s easing($ease-in-out-cubic) 0s both infinite + ); + } + + .right_leg { + @include transform-origin(0px 0px); + transform-box: fill-box; + @include animation( + jump_legs 9s easing($ease-in-out-cubic) 0.3s both infinite + ); + } + + .mouth { + @include transform-origin(2.5px 3px); + transform-box: fill-box; + @include animation( + open_mouth 9s easing($ease-in-out-cubic) -5s both infinite + ); + } + } + + .molecule_orange_light { + margin: { + right: 0px; //have hands overlap + } + + svg { + @include scale(1.3); + } + + .arms { + @include transform-origin(center 40%); + @include animation(raise_arms 6s easing($ease-in-out) 0s both infinite); + } + + .arms_right { + @include transform-origin(center 40%); + @include animation(high_five 6s easing($ease-in-out) 0s both infinite); + } + + .mouth { + @include transform-origin(2.5px 3px); + transform-box: fill-box; + @include animation( + open_mouth 6s easing($ease-in-out-cubic) -4s both infinite + ); + } + } + + .molecule_orange { + // @include animation(high_five 6s easing($ease-in-out) 0s both infinite); + + svg { + @include scale(1.3); + } + + .arms { + @include transform-origin(center 40%); + @include animation(high_five 6s easing($ease-in-out) 0s both infinite); + } + + .mouth { + @include transform-origin(2.5px 3px); + transform-box: fill-box; + @include animation( + open_mouth 6s easing($ease-in-out-cubic) -4.4s both infinite + ); + } + + .blink { + ellipse { + @include animation-duration(9s); + @include animation-delay(-3s); + } + } + } + } +} + diff --git a/src/app/login/login.component.spec.ts b/src/app/login/login.component.spec.ts new file mode 100644 index 00000000..b76daf47 --- /dev/null +++ b/src/app/login/login.component.spec.ts @@ -0,0 +1,24 @@ +import { ComponentFixture, TestBed } from '@angular/core/testing'; + +import { LoginComponent } from './login.component'; +import { HttpClientTestingModule } from '@angular/common/http/testing'; +import { RouterTestingModule } from '@angular/router/testing'; + +describe('LoginComponent', () => { + let component: LoginComponent; + let fixture: ComponentFixture; + + beforeEach(() => { + TestBed.configureTestingModule({ + imports: [HttpClientTestingModule, RouterTestingModule], + declarations: [LoginComponent], + }); + fixture = TestBed.createComponent(LoginComponent); + component = fixture.componentInstance; + fixture.detectChanges(); + }); + + it('should create', () => { + expect(component).toBeTruthy(); + }); +}); diff --git a/src/app/login/login.component.ts b/src/app/login/login.component.ts new file mode 100644 index 00000000..844e58e7 --- /dev/null +++ b/src/app/login/login.component.ts @@ -0,0 +1,87 @@ +import { Component } from '@angular/core'; +import { ActivatedRoute, Router } from '@angular/router'; +import { HttpClient, HttpErrorResponse } from '@angular/common/http'; +import { EnvironmentService } from '../services/environment.service'; +import { User } from '../models'; +import { UserService } from '../services/user.service'; +import { Message } from 'primeng/api'; + +@Component({ + selector: 'dmm-login', + templateUrl: './login.component.html', + styleUrls: ['./login.component.scss'], +}) +export class LoginComponent { + name = ''; + username = ''; + password = ''; + passwordConfirmed = ''; + + isLogin = true; + + errorMessages: Message[] = []; + + constructor( + private http: HttpClient, + private envService: EnvironmentService, + private userService: UserService, + private router: Router, + private route: ActivatedRoute, + ) { + this.route.url.subscribe((urlSegments) => { + this.isLogin = urlSegments[0]?.path == 'login'; + }); + } + + loginAsGuest() { + this.userService.loginAsGuest(); + this.router.navigateByUrl('/library'); + } + + login() { + const { hostname } = this.envService.getEnvConfig(); + this.http + .post(hostname + '/auth/login', { + username: this.username, + password: this.password, + }) + .subscribe( + (user) => { + this.userService.setUser(user); + this.router.navigateByUrl('/library'); + }, + (res: HttpErrorResponse) => { + this.errorMessages = [ + { severity: 'error', detail: res.error.detail || res.statusText }, + ]; + }, + ); + } + + signup() { + const { hostname } = this.envService.getEnvConfig(); + if (this.password !== this.passwordConfirmed) { + this.errorMessages = [ + { severity: 'error', detail: `Passwords don't match` }, + ]; + return; + } + this.http + .post(hostname + '/auth/register', { + name: this.name, + username: this.username, + password: this.password, + }) + .subscribe( + (user) => { + this.userService.setUser(user); + this.router.navigateByUrl('/library'); + }, + (res: HttpErrorResponse) => { + this.errorMessages = [ + { severity: 'error', detail: res.error.detail || res.statusText }, + ]; + }, + ); + } +} diff --git a/src/app/mini-game/color.ts b/src/app/mini-game/color.ts new file mode 100644 index 00000000..102b38ae --- /dev/null +++ b/src/app/mini-game/color.ts @@ -0,0 +1,62 @@ +export function toRGB( + lightSpectrum: (lambda: number) => number, +): [number, number, number] { + let x = 0; + let y = 0; + let z = 0; + let yn = 0; + for (let lambda = 400; lambda < 780; ++lambda) { + x += X(lambda) * lightSpectrum(lambda); + y += Y(lambda) * lightSpectrum(lambda); + z += Z(lambda) * lightSpectrum(lambda); + yn += Y(lambda); + } + x /= yn; + y /= yn; + z /= yn; + const r = 3.2404542 * x - 1.5371385 * y - 0.4985314 * z; + const g = -0.969266 * x + 1.8760108 * y + 0.041556 * z; + const b = 0.0556434 * x - 0.2040259 * y + 1.0572252 * z; + return [r * 255, g * 255, b * 255]; +} + +/** + * Chris Wyman, Peter-Pike Sloan, and Peter Shirley, Simple Analytic Approximations + * to the CIE XYZ Color Matching Functions, Journal of Computer Graphics Techniques (JCGT), vol. 2, no. 2, 1-11, 2013 + * Available online http://jcgt.org/published/0002/02/01/ + */ + +export function X(lambda: number): number { + const t1 = (lambda - 442.0) * (lambda < 442.0 ? 0.0624 : 0.0374); + const t2 = (lambda - 599.8) * (lambda < 599.8 ? 0.0264 : 0.0323); + const t3 = (lambda - 501.1) * (lambda < 501.1 ? 0.049 : 0.0382); + return ( + 0.362 * Math.exp(-0.5 * t1 * t1) + + 1.056 * Math.exp(-0.5 * t2 * t2) - + 0.065 * Math.exp(-0.5 * t3 * t3) + ); +} + +export function Y(lambda: number): number { + const t1 = (lambda - 568.8) * (lambda < 568.8 ? 0.0213 : 0.0247); + const t2 = (lambda - 530.9) * (lambda < 530.9 ? 0.0613 : 0.0322); + return 0.821 * Math.exp(-0.5 * t1 * t1) + 0.286 * Math.exp(-0.5 * t2 * t2); +} + +export function Z(lambda: number): number { + const t1 = (lambda - 437.0) * (lambda < 437.0 ? 0.0845 : 0.0278); + const t2 = (lambda - 459.0) * (lambda < 459.0 ? 0.0385 : 0.0725); + return 1.217 * Math.exp(-0.5 * t1 * t1) + 0.681 * Math.exp(-0.5 * t2 * t2); +} + +export function L(lambda: number): number { + return 0.389709 * X(lambda) + 0.688981 * Y(lambda) + -0.0786862 * Z(lambda); +} + +export function M(lambda: number): number { + return -0.229811 * X(lambda) + 1.18341 * Y(lambda) + 0.0464011 * Z(lambda); +} + +export function S(lambda: number): number { + return Z(lambda); +} diff --git a/src/app/mini-game/mini-game.component.html b/src/app/mini-game/mini-game.component.html new file mode 100644 index 00000000..54efba94 --- /dev/null +++ b/src/app/mini-game/mini-game.component.html @@ -0,0 +1,51 @@ +
+
+

Absorption Spectrum

+
+
+
+
+ + + + + + + +
+
+
Amplitude
+ +
+
+
Standard Deviation
+ +
+
+
+

Absorbed

+
+
+
+

Perceived

+
+
+
diff --git a/src/app/mini-game/mini-game.component.scss b/src/app/mini-game/mini-game.component.scss new file mode 100644 index 00000000..ea67b1d2 --- /dev/null +++ b/src/app/mini-game/mini-game.component.scss @@ -0,0 +1,37 @@ +.color-playground { + margin: 100px; + display: flex; + justify-content: center; + gap: 100px; +} + +.rainbow { + flex: none; + width: 500px; + $height: 200px; + position: relative; + + .layer { + display: flex; + height: $height; + + .step { + width: 1px; + } + } + + .overlay { + position: absolute; + top: 0; + left: 0; + } +} + +.slider { + margin: 20px 0; +} + +.result { + width: 200px; + height: 200px; +} diff --git a/src/app/mini-game/mini-game.component.spec.ts b/src/app/mini-game/mini-game.component.spec.ts new file mode 100644 index 00000000..a7a0f044 --- /dev/null +++ b/src/app/mini-game/mini-game.component.spec.ts @@ -0,0 +1,21 @@ +import { ComponentFixture, TestBed } from '@angular/core/testing'; + +import { MiniGameComponent } from './mini-game.component'; + +describe('MiniGameComponent', () => { + let component: MiniGameComponent; + let fixture: ComponentFixture; + + beforeEach(() => { + TestBed.configureTestingModule({ + declarations: [MiniGameComponent] + }); + fixture = TestBed.createComponent(MiniGameComponent); + component = fixture.componentInstance; + fixture.detectChanges(); + }); + + it('should create', () => { + expect(component).toBeTruthy(); + }); +}); diff --git a/src/app/mini-game/mini-game.component.ts b/src/app/mini-game/mini-game.component.ts new file mode 100644 index 00000000..8fd1212c --- /dev/null +++ b/src/app/mini-game/mini-game.component.ts @@ -0,0 +1,92 @@ +import { Component } from '@angular/core'; +import { L, M, S, toRGB } from './color'; + +@Component({ + selector: 'dmm-mini-game', + templateUrl: './mini-game.component.html', + styleUrls: ['./mini-game.component.scss'], +}) +export class MiniGameComponent { + readonly minWavelength = 300; + readonly maxWavelength = 800; + + lambda = 500; + maxAbsorption = 0.75; + standardDeviation = 20; + + rainbow: string[] = []; + LPath: string; + MPath: string; + SPath: string; + + constructor() { + const sigma = 50; + for (let l = this.minWavelength; l <= this.maxWavelength; ++l) { + const [r, g, b] = toRGB((lambda) => + Math.exp((-0.5 * (lambda - l) ** 2) / sigma ** 2), + ); + this.rainbow.push(`rgb(${r},${g},${b})`); + } + const lambdaRange: number[] = []; + for (let l = this.minWavelength; l <= this.maxWavelength; ++l) { + lambdaRange.push(l); + } + const toPath = (f: (lambda: number) => number) => { + return ( + 'M0,200' + + lambdaRange.map( + (l, i) => `L${i},${(200 * (1 - 0.5 * f(l))).toFixed(4)}`, + ) + ); + }; + this.LPath = toPath(L); + this.MPath = toPath(M); + this.SPath = toPath(S); + } + + private _dirty = true; + private _timer = -1; + private _absorbed: number[] = []; + + get absorptionSpectrumPath(): string { + if (this._dirty) { + clearTimeout(this._timer); + this._timer = setTimeout(() => { + this._absorbed.length = 0; + for (let l = this.minWavelength; l <= this.maxWavelength; ++l) { + this._absorbed.push(this.getAbsorptionAt(l)); + } + }); + } + return ( + 'M0,200' + + this._absorbed + .map((percentage, i) => `L${i},${(1 - percentage) * 200}`) + .join('') + + 'L500,200' + ); + } + + private getAbsorptionAt(lambda: number): number { + return ( + this.maxAbsorption * + Math.exp( + (-0.5 * (lambda - this.lambda) ** 2) / this.standardDeviation ** 2, + ) + ); + } + + get absorbedColor(): string { + const [r, g, b] = toRGB((l: number) => { + return this.getAbsorptionAt(l); + }); + return `rgb(${r},${g},${b})`; + } + + get perceivedColor(): string { + const [r, g, b] = toRGB((l: number) => { + return 1 - this.getAbsorptionAt(l); + }); + return `rgb(${r},${g},${b})`; + } +} diff --git a/src/app/models.ts b/src/app/models.ts index 3b21fad0..534924f5 100644 --- a/src/app/models.ts +++ b/src/app/models.ts @@ -14,6 +14,7 @@ export interface Block { export interface LookupTableEntry { key: string; + [property: string]: number | string; } @@ -35,13 +36,19 @@ export interface BlockSet { table: Record; } -export interface RigJob { - block_set_id: string; - block_ids: number[]; - molecule_name: string; - status?: string; - user_or_group?: number; -} +export const fromMoleculeDTO = + (blockSet: BlockSet) => + (moleculeDTO: MoleculeDTO): Molecule => { + return new Molecule( + new Coordinates(100, 100), + moleculeDTO.block_ids.map( + (id, index) => blockSet.blocks[index]![id - 1]!, + ), + moleculeDTO.name, + moleculeDTO.id, + moleculeDTO.created_by.id, + ); + }; export interface ChemicalPropertyDefinition { key: string; @@ -54,6 +61,7 @@ export type ChemicalPropertyDisplayStrategy = 'default' | 'chemicalFormula'; export class Coordinates { x: number; y: number; + constructor(x: number, y: number) { this.x = x; this.y = y; @@ -61,19 +69,53 @@ export class Coordinates { } export class Molecule { - position: Coordinates; - label: string; - blockList: Block[]; - constructor(position: Coordinates, blockList: Block[]) { - this.position = position; - this.blockList = blockList; - this.label = 'NewMolecule'; - } + constructor( + public position: Coordinates, + public blockList: Block[], + public label = 'NewMolecule', + public id = -1, + public userId = -1, + ) {} +} + +export interface MoleculeDTO { + id: number; + name: string; + block_set_id: string; + block_ids: number[]; + created_by: { + id: number; + name: string; + username: string; + }; + submitted_to: { + name: string; + }; } export interface User { - surveyCode: string; - // later: token(s), etc. + id: number; + name: string; + username: string; + access_token: string; + surveyCode?: string; +} + +export interface UserGroup { + id: number; + name: string; + join_code: { + code: string; + }; + block_set_id: BlockSetId; + creator: { + id: number; + name: string; + }; + members: Array<{ + id: number; + name: string; + }>; } export function getBlockSetScale(blockSet: BlockSet, target: number): number { diff --git a/src/app/molecule-detail/molecule-detail.component.html b/src/app/molecule-detail/molecule-detail.component.html new file mode 100644 index 00000000..ac52d8b5 --- /dev/null +++ b/src/app/molecule-detail/molecule-detail.component.html @@ -0,0 +1,150 @@ +
+ + +
+
+ +
+
+
+
+
+ +
+
+
+
+
+
diff --git a/src/app/molecule-detail/molecule-detail.component.scss b/src/app/molecule-detail/molecule-detail.component.scss new file mode 100644 index 00000000..407c8df9 --- /dev/null +++ b/src/app/molecule-detail/molecule-detail.component.scss @@ -0,0 +1,72 @@ +:host { + .carousel { + position: relative; + width: 100%; + height: 244px; + overflow: hidden; + + .carousel-content { + width: 100%; + height: 100%; + display: flex; + transition: all 0.2s; + + .carousel-item { + flex: none; + width: 100%; + height: 100%; + display: flex; + background: white; + align-items: center; + justify-content: center; + } + + .blocks-view { + background: #f8f8f8; + } + + .mol-container { + width: 100%; + height: 100%; + position: relative; + } + } + + #left-button, + #right-button { + position: absolute; + top: 50%; + transform: translateY(-50%); + cursor: pointer; + } + + #left-button { + left: 6px; + } + + #right-button { + right: 6px; + } + } + + .tag { + margin: 8px 0; + + .label { + font-family: "Inter", sans-serif; + font-weight: 600; + font-size: 12px; + color: #8e8e8e; + } + + .value { + margin-top: 6px; + font-family: "Inter", sans-serif; + font-weight: 600; + font-size: 16px; + white-space: nowrap; + overflow: hidden; + text-overflow: ellipsis; + } + } +} diff --git a/src/app/molecule-detail/molecule-detail.component.spec.ts b/src/app/molecule-detail/molecule-detail.component.spec.ts new file mode 100644 index 00000000..512c74ae --- /dev/null +++ b/src/app/molecule-detail/molecule-detail.component.spec.ts @@ -0,0 +1,28 @@ +import { ComponentFixture, TestBed } from '@angular/core/testing'; + +import { MoleculeDetailComponent } from './molecule-detail.component'; +import { HttpClientTestingModule } from '@angular/common/http/testing'; +import * as colorWheelBlockSet from '../../assets/blocks/10x10x10palette/data.json'; +import { BlockSet, Coordinates, Molecule } from '../models'; +import {ChemicalPropertyPipe} from "../pipes/chemical-property.pipe"; + +describe('MoleculeDetailComponent', () => { + let component: MoleculeDetailComponent; + let fixture: ComponentFixture; + + beforeEach(() => { + TestBed.configureTestingModule({ + imports: [HttpClientTestingModule], + declarations: [MoleculeDetailComponent, ChemicalPropertyPipe], + }); + fixture = TestBed.createComponent(MoleculeDetailComponent); + component = fixture.componentInstance; + component.molecule = new Molecule(new Coordinates(0, 0), []); + component.blockSet = colorWheelBlockSet as unknown as BlockSet; + fixture.detectChanges(); + }); + + it('should create', () => { + expect(component).toBeTruthy(); + }); +}); diff --git a/src/app/molecule-detail/molecule-detail.component.ts b/src/app/molecule-detail/molecule-detail.component.ts new file mode 100644 index 00000000..9e4e3049 --- /dev/null +++ b/src/app/molecule-detail/molecule-detail.component.ts @@ -0,0 +1,112 @@ +import { + Component, + ElementRef, + Input, + OnChanges, + ViewChild, +} from '@angular/core'; +import { lookupProperty } from '../lookup'; +import { + BLOCK_HEIGHT, + BLOCK_WIDTH, + BORDER_WIDTH, +} from '../block-svg/block-svg.component'; +import { BlockSet, Molecule } from '../models'; +import { BlockSetId } from '../services/block.service'; +import '3dmol/build/3Dmol-min.js'; +import {WorkspaceService} from "../services/workspace.service"; + +declare global { + const $3Dmol: any; +} + +@Component({ + selector: 'dmm-molecule-detail', + templateUrl: './molecule-detail.component.html', + styleUrls: ['./molecule-detail.component.scss'], +}) +export class MoleculeDetailComponent implements OnChanges { + @Input() + molecule!: Molecule; + + @Input() + blockSet!: BlockSet; + + carouselIndex = 1; + + get hasSvgAndMol2() { + return ( + this.blockSet.id === BlockSetId.ColorWheel && + this.molecule.blockList.length === 3 + ); + } + + viewer: any; + + @ViewChild('3dmol') set $3dmolEl(elRef: ElementRef | null) { + if (elRef) { + if (!this.viewer) { + this.viewer = $3Dmol.createViewer(elRef.nativeElement); + } + } else { + this.viewer?.stopAnimate(); + this.viewer = null; + } + } + + constructor(private workspaceService: WorkspaceService) {} + + get svgMol2Key() { + const blockList = this.molecule.blockList; + if (blockList.length < 3) return ''; + const donorId = blockList.find((b) => b.index === 0)!.id; + const bridgeId = blockList.find((b) => b.index === 1)!.id; + const acceptorId = blockList.find((b) => b.index === 2)!.id; + const donorKey = String.fromCharCode(64 + donorId); + const acceptorKey = String.fromCharCode(74 + acceptorId); + return `${donorKey}_${bridgeId}_${acceptorKey}`; + } + + get svgUrl() { + return `assets/blocks/10x10x10palette/svg/${this.svgMol2Key}.svg`; + } + + get mol2Url() { + return `assets/blocks/10x10x10palette/mol2/${this.svgMol2Key}.mol2`; + } + + ngOnChanges() { + if (this.hasSvgAndMol2) { + $3Dmol.get(this.mol2Url, (data: string) => { + if (this.viewer) { + this.viewer.addModel(data, 'mol'); + this.viewer.setStyle({}, { stick: {} }); + this.viewer.zoomTo(); + this.viewer.render(); + } + }); + } + } + + get blockSet$() { + return this.workspaceService.blockSet$; + } + + get moleculeWidth() { + return ( + (this.blockSet$.value?.moleculeSize ?? 0) * BLOCK_WIDTH + 2 * BORDER_WIDTH + ); + } + + get moleculeHeight() { + return BLOCK_HEIGHT + 2 * BORDER_WIDTH; + } + + requestFullscreen(event: MouseEvent) { + (event.currentTarget as Element) + .requestFullscreen() + .then(console.log, console.warn); + } + + protected readonly lookupProperty = lookupProperty; +} diff --git a/src/app/molecule-summary/molecule-summary.component.html b/src/app/molecule-summary/molecule-summary.component.html new file mode 100644 index 00000000..17fa73ac --- /dev/null +++ b/src/app/molecule-summary/molecule-summary.component.html @@ -0,0 +1,55 @@ +
+
+
+ {{ molecule.label }} +
+
+ +
+
+ + + +
+ +
+
+
{{ blockSet.labelProperty.label }}
+
+
+ +
+
{{ blockSet.primaryProperty.label }}
+
+
+ + + +
+
+
diff --git a/src/app/molecule-summary/molecule-summary.component.scss b/src/app/molecule-summary/molecule-summary.component.scss new file mode 100644 index 00000000..65411012 --- /dev/null +++ b/src/app/molecule-summary/molecule-summary.component.scss @@ -0,0 +1,224 @@ +/**************** panel css ******************/ + +@import "../styles/core"; + +//**************** css ****************** + +.icon_inline { + display: inline-block; + + position: relative; + top: 2px; + + width: 12px; + height: 12px; + + margin: { + left: $padding * 0.2; + } + + text: { + decoration: none; + } +} + +.molecule { + padding: $padding * 0.5; + + border: 1px solid color_variable("interface_border"); + + @include border-radius($interface_radius * 0.5); + + & + .molecule { + margin: { + top: $padding * 0.5; + } + } +} + +.molecule_content { + display: flex; + // flex-wrap: wrap; + align-items: stretch; + gap: $padding; + + &.vertical { + flex-direction: column; + } + + margin: { + top: $padding * 0.25; + } + + .preview, + .info { + flex-shrink: 1; + flex-grow: 1; + flex-basis: 50%; + } + + .button { + padding: ($padding * 0.5); + + font: { + size: 0.75rem; + } + } +} + +.preview { + position: relative; + + display: flex; + justify-content: center; + align-items: center; + + min: { + height: 5rem; + } + + margin: { + // right: -($padding * .75); + // left: -($padding * .75); + } + + background: { + color: color_variable("panel_preview_background"); + } + + @include border-radius($interface_radius * 0.5); + + .icon_3d { + display: flex; + justify-content: center; + align-items: center; + + position: absolute; + right: $padding; + bottom: $padding; + z-index: 100; + + width: 30px; + height: 30px; + + background: { + color: color_variable("panel_preview_icon"); + } + + pointer-events: none; + + @include border-radius(50%); + + svg { + width: 50%; + height: 50%; + } + } +} + +.label { + flex-grow: 1; + + color: #31509E; + + font: { + weight: bold; + } + + .placeholder { + color: color_variable("panel_text_faded"); + } +} + +inplace { + margin: { + top: $padding * 0.25; + } + padding: $padding 0px; + + .display_block { + @include border-radius($border_radius); + } + + + .icon_inline { + top: 0px; + } + + ::ng-deep .content_block { + button { + height: 2rem; + + background: { + color: color_variable("interface_faded"); + } + + @include border-left-radius(0px); + @include box-sizing(border-box); + + &:hover { + color: color_variable("background"); + background: { + color: color_variable("button_hover"); + } + } + } + } + + input { + width: 100%; + height: 2rem; + + margin: 0px; + padding: ($padding * 0.25) ($padding * 0.5); + + font: { + family: $font_family; + } + + border: 1px solid color_variable("interface_border"); + + @include border-left-radius($border_radius); + @include box-sizing(border-box); + } +} + +.info { + .label { + color: color_variable("text_faded"); + + font: { + size: 0.65rem; + } + } + + .value { + font: { + weight: bold; + } + } +} + +:host ::ng-deep .button { + display: flex; + justify-content: center; + align-items: center; + gap: $padding * 0.2; + + background: none; + + margin: { + top: $padding; + } + padding: ($padding * 0.75); + + border: 0px; + + text: { + align: initial; + } + + @include box-sizing(border-box); + @include border-radius($interface_radius * 0.5); +} + diff --git a/src/app/molecule-summary/molecule-summary.component.spec.ts b/src/app/molecule-summary/molecule-summary.component.spec.ts new file mode 100644 index 00000000..a24b7258 --- /dev/null +++ b/src/app/molecule-summary/molecule-summary.component.spec.ts @@ -0,0 +1,23 @@ +import { ComponentFixture, TestBed } from '@angular/core/testing'; + +import { MoleculeSummaryComponent } from './molecule-summary.component'; +import { Coordinates, Molecule } from '../models'; + +describe('MoleculeSummaryComponent', () => { + let component: MoleculeSummaryComponent; + let fixture: ComponentFixture; + + beforeEach(() => { + TestBed.configureTestingModule({ + declarations: [MoleculeSummaryComponent], + }); + fixture = TestBed.createComponent(MoleculeSummaryComponent); + component = fixture.componentInstance; + component.molecule = new Molecule(new Coordinates(0, 0), []); + fixture.detectChanges(); + }); + + it('should create', () => { + expect(component).toBeTruthy(); + }); +}); diff --git a/src/app/molecule-summary/molecule-summary.component.ts b/src/app/molecule-summary/molecule-summary.component.ts new file mode 100644 index 00000000..8b1cdc75 --- /dev/null +++ b/src/app/molecule-summary/molecule-summary.component.ts @@ -0,0 +1,26 @@ +import { Component, Input } from '@angular/core'; +import { BlockSet, Molecule } from '../models'; +import { lookupProperty } from '../lookup'; + +@Component({ + selector: 'dmm-molecule-summary', + templateUrl: './molecule-summary.component.html', + styleUrls: ['./molecule-summary.component.scss'], +}) +export class MoleculeSummaryComponent { + @Input() + moleculeId!: number; + + @Input() + molecule!: Molecule; + + @Input() + blockSet!: BlockSet; + + @Input() + vertical = false; + + moleculeNamePlaceholder = 'Molecule Name'; + + getPredictedProperty = lookupProperty; +} diff --git a/src/app/molecule-svg/molecule-svg.component.html b/src/app/molecule-svg/molecule-svg.component.html index 56dbb1c5..b7b15ffe 100644 --- a/src/app/molecule-svg/molecule-svg.component.html +++ b/src/app/molecule-svg/molecule-svg.component.html @@ -1,27 +1,47 @@ + + + + + + + @@ -54,14 +74,18 @@ {{ molecule.label }} - + @@ -91,31 +115,6 @@ - - - - - - - - - -
- Update -
diff --git a/src/app/molecule-svg/molecule-svg.component.scss b/src/app/molecule-svg/molecule-svg.component.scss index fcaee591..4fcd93d8 100644 --- a/src/app/molecule-svg/molecule-svg.component.scss +++ b/src/app/molecule-svg/molecule-svg.component.scss @@ -11,30 +11,13 @@ $edit_name_height: 20px; cursor: pointer; &:hover { - .outside_border { - fill: color_variable("molecule_hover_fill"); - - stroke: color_variable("molecule_hover_border"); - } - .delete_molecule_button { display: inline; } } - &.selected { - .outside_border { - fill: color_variable("molecule_selected_fill"); - - stroke: color_variable("molecule_selected_border"); - } - } - .outside_border { - fill: color_variable("molecule_background"); fill-opacity: 0.4; - - stroke: color_variable("molecule_border"); stroke-width: 1; } diff --git a/src/app/molecule-svg/molecule-svg.component.spec.ts b/src/app/molecule-svg/molecule-svg.component.spec.ts index 7e40e312..2eda3f11 100644 --- a/src/app/molecule-svg/molecule-svg.component.spec.ts +++ b/src/app/molecule-svg/molecule-svg.component.spec.ts @@ -1,6 +1,11 @@ import { ComponentFixture, TestBed } from '@angular/core/testing'; import { MoleculeSvgComponent } from './molecule-svg.component'; +import { HttpClientTestingModule } from '@angular/common/http/testing'; +import { OverlayModule } from '@angular/cdk/overlay'; + +import * as colorWheelBlockSet from '../../assets/blocks/10x10x10palette/data.json'; +import {BlockSet, Coordinates, Molecule} from '../models'; describe('MoleculeSvgComponent', () => { let component: MoleculeSvgComponent; @@ -8,6 +13,7 @@ describe('MoleculeSvgComponent', () => { beforeEach(async () => { await TestBed.configureTestingModule({ + imports: [HttpClientTestingModule, OverlayModule], declarations: [MoleculeSvgComponent], }).compileComponents(); }); @@ -15,6 +21,8 @@ describe('MoleculeSvgComponent', () => { beforeEach(() => { fixture = TestBed.createComponent(MoleculeSvgComponent); component = fixture.componentInstance; + component.blockSet = colorWheelBlockSet as unknown as BlockSet; + component.molecule = new Molecule(new Coordinates(0, 0), []); fixture.detectChanges(); }); diff --git a/src/app/molecule-svg/molecule-svg.component.ts b/src/app/molecule-svg/molecule-svg.component.ts index 0c25954a..c1084a72 100644 --- a/src/app/molecule-svg/molecule-svg.component.ts +++ b/src/app/molecule-svg/molecule-svg.component.ts @@ -12,15 +12,17 @@ import { OnChanges, AfterViewChecked, AfterViewInit, + HostListener, } from '@angular/core'; -import { Observable, Subscription } from 'rxjs'; -import { BlockSet, Molecule } from '../models'; +import { combineLatest, Observable, Subscription } from 'rxjs'; +import { Block, BlockSet, Molecule } from '../models'; import { BLOCK_HEIGHT, BLOCK_WIDTH, BORDER_WIDTH, } from '../block-svg/block-svg.component'; import { lookupProperty } from '../lookup'; +import { WorkspaceService } from '../services/workspace.service'; @Component({ selector: '[dmm-molecule-svg]', @@ -43,20 +45,34 @@ export class MoleculeSvgComponent implements OnInit { @Output() deleteBlock = new EventEmitter(); - @Output() - addToCart = new EventEmitter(); - - isInfoPanelOpen = false; isEditNamePanelOpen = false; _eventsSubscription?: Subscription; positionPairs!: ConnectionPositionPair[]; positionEditName!: ConnectionPositionPair[]; + selected = false; + selectedBlock: Block | null = null; + @Input() molecule!: Molecule; - constructor(private changeDetector: ChangeDetectorRef) {} + constructor( + private workspaceService: WorkspaceService, + private changeDetector: ChangeDetectorRef, + ) { + combineLatest([ + this.workspaceService.selectedMolecule$, + this.workspaceService.selectedBlock$, + ]).subscribe(([molecule, block]) => { + this.selected = this.molecule === molecule; + if (this.selected) { + this.selectedBlock = block; + } else { + this.selectedBlock = null; + } + }); + } get moleculeWidth() { return this.blockSet.moleculeSize * BLOCK_WIDTH + 2 * BORDER_WIDTH; @@ -66,11 +82,22 @@ export class MoleculeSvgComponent implements OnInit { return BLOCK_HEIGHT + 2 * BORDER_WIDTH; } + @HostListener('click', ['$event']) + selectMolecule(event: MouseEvent) { + event.stopPropagation(); + this.workspaceService.selectedBlock$.next(null); + this.workspaceService.selectedMolecule$.next(this.molecule); + } + + selectBlock(block: Block) { + this.workspaceService.selectedMolecule$.next(this.molecule); + this.workspaceService.selectedBlock$.next(block); + } + ngOnInit(): void { this.changeDetector.detectChanges(); if (this.closeOverlayObservable) { this._eventsSubscription = this.closeOverlayObservable.subscribe(() => { - this.isInfoPanelOpen = false; this.isEditNamePanelOpen = false; }); } @@ -102,46 +129,42 @@ export class MoleculeSvgComponent implements OnInit { if (this._eventsSubscription) this._eventsSubscription.unsubscribe(); } - onMouseEnter() { + onPointerEnter() { //todo: eventually, we will try to support hover (instead of click) to show the overlay panel. note that the molecule AND individual blocks will show slightly different information (see designs). when we make this change, the overlay panel will need to have the position adjusted so the mouse can stay on the svg the entire time (or determine if we need to adjust the template completely (simple show/hide of a div instead of the cdkOverlay since it's positioned at the base of the DOM structure) // this.isInfoPanelOpen = true; } - onMouseLeave() { + onPointerLeave() { // this.isInfoPanelOpen = false; } - private mouseInside = false; - private mouseDown = false; + private pointerInside = false; + private pointerDown = false; private dragging = false; - onMouseOver(e: MouseEvent) { - this.mouseInside = true; + onPointerOver(e: PointerEvent) { + this.pointerInside = true; } - onMouseOut(e: MouseEvent) { - this.mouseInside = false; + onPointerOut(e: PointerEvent) { + this.pointerInside = false; } - onMouseDown() { - this.mouseDown = true; + onPointerDown() { + this.pointerDown = true; } - onMouseMove() { - if (this.mouseDown) { + onPointerMove() { + if (this.pointerDown) { this.dragging = true; } } - onMouseUp() { - if (!this.dragging) { - if (this.mouseDown && this.mouseInside) { - this.isInfoPanelOpen = !this.isInfoPanelOpen; - } - } else { + onPointerUp() { + if (this.dragging) { this.dragging = false; } - this.mouseDown = false; + this.pointerDown = false; } showEditName() { @@ -158,20 +181,15 @@ export class MoleculeSvgComponent implements OnInit { onEnterInput(event: Event, newMoleculeName: string) { const keyboardEvent = event as KeyboardEvent; - if (keyboardEvent.key === 'Enter') { - this.updateMoleculeLabel(newMoleculeName); - } + // if (keyboardEvent.key === 'Enter') { + this.updateMoleculeLabel(newMoleculeName); + // } } updateMoleculeLabel(newMoleculeName: string) { - this.isEditNamePanelOpen = false; const trimmedName = newMoleculeName.trim(); if (trimmedName.length > 0) { this.molecule!.label = newMoleculeName; } } - - addMoleculeToCart() { - this.addToCart.emit(); - } } diff --git a/src/app/overlay/overlay.component.html b/src/app/overlay/overlay.component.html deleted file mode 100644 index b0a52d2e..00000000 --- a/src/app/overlay/overlay.component.html +++ /dev/null @@ -1,281 +0,0 @@ - -
-
-
-
-
-
{{ tag }}
-
- -
-
-
-
- - - - -
-
-
- -
-
-
-
-
-
- - - - - -
-
-
- - - -
- -
- - - - - Show less - More block properties -
-
-
-
-
-
- - -
-
-
-
-
-
-
-
{{ tag }}
-
- -
-
-
-
- - - - - -
-
-
-
-
-
-
-
-
- - - - - -
-
-
- - - -
- -
- - - - - Show less - More molecule properties -
-
-
-
- - -
-
-
-
diff --git a/src/app/overlay/overlay.component.scss b/src/app/overlay/overlay.component.scss deleted file mode 100644 index 91234961..00000000 --- a/src/app/overlay/overlay.component.scss +++ /dev/null @@ -1,415 +0,0 @@ -//**************** css ****************** -@import "../styles/core"; - -@mixin indicator($name) { - .indicator_#{$name} { - position: absolute; - top: -1rem; - width: 100%; - height: 4px; - background-color: color_variable(#{"block_" + $name}); - } -} - -.overlay { - width: 650px; - - &.block_overlay { - width: 250px; - } - - background: { - color: color_variable("overlay_background"); - } - - padding: $padding; - - @include shadow(15px, rgba(#000, 0.25), 0px, 0px); - @include border-radius($border_radius * 3); - @include box-sizing(border-box); - - @include indicator("start"); - @include indicator("middle"); - @include indicator("end"); - - .overlay_container { - display: flex; - // gap: $padding; - } - - .overlay_preview { - flex-shrink: 0; - - width: 170px; - - .overlay_image { - display: flex; - justify-content: center; - align-items: center; - - min: { - height: 120px; - } - - background: { - color: color_variable("overlay_image_background"); - } - - @include border-radius($border_radius); - } - } - - .overlay_content { - flex-basis: 0; - flex-grow: 1; - position: relative; - - .additional_properties { - margin: { - top: $padding; - } - - .more_button { - cursor: pointer; - - display: flex; - align-items: center; - gap: $padding * 0.5; - - &:hover { - color: color_variable("button_hover"); - } - - &.expanded { - margin-top: 10px; - - svg { - @include rotate(-90deg); - } - } - - svg { - @include rotate(90deg); - @include transition(#{transform 0.2s easing($ease-in-out-cubic)}); - } - } - - .more_properties { - overflow: hidden; - - // .properties { - // display: block; - // columns: 2; - - // gap: 0px; - - // margin: { - // top: 0px; - // } - // } - } - } - } - - .tags { - display: flex; - flex-wrap: wrap; - align-items: center; - gap: $padding * 0.5; - - margin: { - right: $padding * 2; //leave room for close_btn - } - - .tag { - background: { - color: color_variable("overlay_tag_background"); - } - - padding: ($padding * 0.2) ($padding * 0.75); - - font: { - size: 0.65rem; - } - - @include border-left-radius(2000px); - @include border-right-radius(2000px); - } - } - - ::ng-deep .overlay_footer { - display: flex; - align-items: center; - gap: $padding * 0.5; - - width: 100%; - - margin: { - top: $padding; - } - - .spacer { - flex-grow: 1; - } - - .outline { - display: flex; - justify-content: center; - gap: $padding * 0.2; - - padding: ($padding * 0.5) ($padding * 0.5); - - font: { - size: 0.8rem; - } - - border: 1px solid color_variable("overlay_outline"); - - @include border-radius($border_radius); - } - - .stat { - & + .stat { - padding: { - left: $padding * 0.5; - } - - border: { - left: 1px solid #eee; - } - } - - .label { - font: { - size: 0.65rem; - } - } - - .value { - color: color_variable("overlay_primary"); - - font: { - size: 1.1rem; - weight: bold; - } - } - } - } - - .close_btn { - cursor: pointer; - position: absolute; - right: $padding; - top: $padding; - z-index: 100; - - display: flex; - justify-content: center; - align-items: center; - - width: 1.25rem; - height: 1.25rem; - - @include border-radius(50%); - @include opacity(30); - - &:hover { - background: { - color: color_variable("overlay_tag_background"); - } - - @include opacity(100); - } - } - - .properties { - display: flex; - flex-wrap: wrap; - gap: ($padding * 0.5) ($padding * 1.5); - - margin: { - top: $padding; - } - - .property { - } - - .label { - color: color_variable("overlay_label"); - - font: { - size: 0.7rem; - } - } - - .value { - display: flex; - align-items: center; - gap: $padding * 0.2; - - font: { - weight: bold; - } - - ::ng-deep .value_label { - font: { - weight: normal; - } - } - } - } - - .extended_properties { - // display: grid; - // grid-template-columns: 1.5fr 2.5fr 1fr - } - - ::ng-deep sub { - font: { - size: 0.6rem; - } - } - - .emphasis { - font: { - weight: bold; - } - } - - ::ng-deep .button { - display: flex; - align-items: center; - gap: $padding * 0.2; - - background: none; - - padding: ($padding * 0.65) ($padding); - - border: 0px; - - text: { - align: initial; - } - - @include box-sizing(border-box); - @include border-radius($border_radius * 2); - - &.text_button { - color: color_variable("text"); - - padding: ($padding * 0.2) ($padding * 0.25); - - @include transition(#{color 0.2s easing($ease-in)}); - } - - &.outline_button { - color: color_variable("text"); - - border: 1px solid color_variable("overlay_button_border"); - - @include transition( - #{color 0.2s easing($ease-in), - border-color 0.2s easing($ease-in)} - ); - } - - &:not(.outline_button):not(.text_button) { - color: color_variable("background"); - background: { - color: color_variable("overlay_button_background"); - } - - @include transition( - #{color 0.2s easing($ease-in), - background-color 0.2s easing($ease-in)} - ); - } - - &:not([disabled]) { - cursor: pointer; - - &.text_button { - &:hover { - color: color_variable("overlay_button_hover"); - - @include transition(none); - - .info_icon { - color: color_variable("background"); - background: { - color: color_variable("overlay_button_hover"); - } - - border: { - color: color_variable("overlay_button_hover"); - } - } - } - } - - &.outline_button { - &:hover { - color: color_variable("overlay_button_hover"); - - border: { - color: color_variable("overlay_button_hover"); - } - - @include transition(none); - } - } - - &:not(.outline_button):not(.text_button) { - &:hover { - background: { - color: color_variable("overlay_button_hover"); - } - - @include transition(none); - } - } - } - - &[disabled] { - cursor: not-allowed; - - @include opacity(20); - } - - .info_icon { - display: flex; - justify-content: center; - align-items: center; - - width: 1.3rem; - height: 1.3rem; - - // color: color_variable('text'); - - background: { - color: #eee; - } - - border: 1px solid color_variable("overlay_button_border"); - - @include border-radius(50%); - } - } -} - -.main { - display: flex; - flex-direction: row; - align-items: stretch; - div { - flex: auto; - } - - .mol-container { - position: relative; - width: 200px; - height: 200px; - margin-right: 16px; - flex: none; - } -} diff --git a/src/app/overlay/overlay.component.spec.ts b/src/app/overlay/overlay.component.spec.ts deleted file mode 100644 index cd6dfdf8..00000000 --- a/src/app/overlay/overlay.component.spec.ts +++ /dev/null @@ -1,24 +0,0 @@ -import { ComponentFixture, TestBed } from '@angular/core/testing'; - -import { OverlayComponent } from './overlay.component'; - -describe('OverlayComponent', () => { - let component: OverlayComponent; - let fixture: ComponentFixture; - - beforeEach(async () => { - await TestBed.configureTestingModule({ - declarations: [OverlayComponent], - }).compileComponents(); - }); - - beforeEach(() => { - fixture = TestBed.createComponent(OverlayComponent); - component = fixture.componentInstance; - fixture.detectChanges(); - }); - - it('should create', () => { - expect(component).toBeTruthy(); - }); -}); diff --git a/src/app/overlay/overlay.component.ts b/src/app/overlay/overlay.component.ts deleted file mode 100644 index 267f74f1..00000000 --- a/src/app/overlay/overlay.component.ts +++ /dev/null @@ -1,144 +0,0 @@ -import { - Component, - ContentChild, - ElementRef, - EventEmitter, - Input, - OnChanges, - OnDestroy, - Output, - TemplateRef, - ViewChild, -} from '@angular/core'; - -import { - animate, - state, - style, - transition, - trigger, -} from '@angular/animations'; -import { Block, BlockSet, Molecule } from '../models'; -import { lookupProperty } from '../lookup'; -import { BlockSetId } from '../services/block.service'; -import '3dmol/build/3Dmol-min.js'; - -declare global { - const $3Dmol: any; -} - -@Component({ - selector: 'dmm-overlay', - templateUrl: './overlay.component.html', - styleUrls: ['./overlay.component.scss'], - animations: [ - trigger('overlayPropExpand', [ - state('collapsed', style({ height: '0px' })), - state('expanded', style({ height: '*' })), - transition( - 'expanded <=> collapsed', - animate('225ms cubic-bezier(0.4, 0.0, 0.2, 1)'), - ), - ]), - ], -}) -export class OverlayComponent implements OnChanges, OnDestroy { - @Input() - block: Block | null = null; - - @Input() - molecule: Molecule | null = null; - - @Input() - blockSet!: BlockSet; - - @Input() - tags: any[] = []; - - @Input() - isExpanded = false; - - @Input() - enableAddToCart = false; - - @Output() - close = new EventEmitter(); - - @Output() - addToCart = new EventEmitter(); - - @ContentChild('templateAdditionalProperties') - templateAdditionalProperties: TemplateRef<{ - $implicit: OverlayComponent; - }> | null = null; - - @ContentChild('templateFooter') - templateFooter: TemplateRef | null = null; - - viewer: any; - - @ViewChild('3dmol') set $3dmolEl(elRef: ElementRef | null) { - if (elRef) { - if (!this.viewer) { - this.viewer = $3Dmol.createViewer(elRef.nativeElement); - } - } else { - this.viewer?.stopAnimate(); - this.viewer = null; - } - } - - isOverlayPropExpanded = false; - - constructor() {} - - ngOnDestroy() { - this.viewer?.stopAnimate(); - this.viewer = null; - } - - ngOnChanges() { - if ( - this.blockSet.id === BlockSetId.ColorWheel && - this.molecule && - this.molecule.blockList.length === 3 - ) { - const blockList = this.molecule.blockList; - const donorId = blockList.find((b) => b.index === 0)!.id; - const bridgeId = blockList.find((b) => b.index === 1)!.id; - const acceptorId = blockList.find((b) => b.index === 2)!.id; - const donorKey = String.fromCharCode(64 + donorId); - const acceptorKey = String.fromCharCode(74 + acceptorId); - $3Dmol.get( - `assets/blocks/10x10x10palette/mol2/${donorKey}_${bridgeId}_${acceptorKey}.mol2`, - (data: string) => { - if (this.viewer) { - this.viewer.addModel(data, 'mol'); - this.viewer.setStyle({}, { stick: {} }); - this.viewer.zoomTo(); - this.viewer.render(); - // this.viewer.zoom(0.8, 2000); - } - }, - ); - } - } - - onClose(): void { - this.close.emit(); - } - - onAddToCart() { - this.addToCart.emit(); - } - - get blockType() { - return this.block!.index === 0 - ? 'start' - : this.block!.index === this.blockSet.moleculeSize - 1 - ? 'end' - : 'middle'; - } - - lookupProperty = lookupProperty; -} diff --git a/src/app/panel/panel.animations.ts b/src/app/panel/panel.animations.ts index 88fad608..0e6ea205 100644 --- a/src/app/panel/panel.animations.ts +++ b/src/app/panel/panel.animations.ts @@ -1,185 +1,75 @@ -import { - state, - style, - animate, - animation, - keyframes, -} from '@angular/animations'; +import { style, animate, animation, keyframes } from '@angular/animations'; // ========================= -// blur +// bounce // ========================= -export const blurIn = animation( - [ - animate( - '{{time}} 0ms cubic-bezier(0.785, 0.135, 0.15, 0.86)', +export const bounceIn = animation([ + style({ + transform: 'scale(.5)', + opacity: 0, + }), + animate( + '400ms cubic-bezier(0.785, 0.135, 0.15, 0.86)', + keyframes([ style({ - backgroundColor: '#f00', //'rgba(#ccc, .8)', - // backdropFilter: 'blur(4px)' + offset: 0.8, + transform: 'scale(1.2)', }), - ), - ], - { - params: { - time: '400ms', - }, - }, -); + style({ + offset: 1, + transform: 'scale(1)', + opacity: 1, + }), + ]), + ), +]); -export const blurOut = animation( - [ - animate( - '{{time}} 0ms cubic-bezier(0.785, 0.135, 0.15, 0.86)', +export const bounceOut = animation([ + style({ + transform: 'scale(1)', + opacity: 1, + }), + animate( + '400ms cubic-bezier(0.785, 0.135, 0.15, 0.86)', + keyframes([ style({ - backgroundColor: '#0f0', //rgba(#ccc, 0)', - // backdropFilter: 'blur(0px)' + offset: 0.2, + transform: 'scale(1.2)', }), - ), - ], - { - params: { - time: '400ms', - }, - }, -); + style({ + offset: 1, + transform: 'scale(.5)', + opacity: 0, + }), + ]), + ), +]); // ========================= -// bounce +// slide // ========================= -export const bounceIn = animation( - [ +export const slideIn = animation([ + style({ + transform: 'translateX(100%)', + opacity: 0, + }), + animate( + '400ms cubic-bezier(0.785, 0.135, 0.15, 0.86)', style({ - transform: 'scale(.5)', - opacity: 0, - }), - animate( - '{{time}} cubic-bezier(0.785, 0.135, 0.15, 0.86)', - keyframes([ - style({ - offset: 0.8, - transform: 'scale(1.2)', - }), - style({ - offset: 1, - transform: 'scale(1)', - opacity: 1, - }), - ]), - ), - ], - { - params: { - time: '400ms', - }, - }, -); - -export const bounceOut = animation( - [ - style({ - transform: 'scale(1)', + transform: 'translateX(0%)', opacity: 1, }), - animate( - '{{time}} cubic-bezier(0.785, 0.135, 0.15, 0.86)', - keyframes([ - style({ - offset: 0.2, - transform: 'scale(1.2)', - }), - style({ - offset: 1, - transform: 'scale(.5)', - opacity: 0, - }), - ]), - ), - ], - { - params: { - time: '400ms', - }, - }, -); + ), +]); -// ========================= -// slide -// ========================= - -export const slideIn = animation( - [ +export const slideOut = animation([ + animate( + '400ms cubic-bezier(0.785, 0.135, 0.15, 0.86)', style({ transform: 'translateX(100%)', opacity: 0, }), - animate( - '{{time}} cubic-bezier(0.785, 0.135, 0.15, 0.86)', - style({ - transform: 'translateX(0%)', - opacity: 1, - }), - ), - ], - { - params: { - time: '400ms', - }, - }, -); - -export const slideInReverse = animation( - [ - style({ - transform: 'translateX(-100%)', - opacity: 0, - }), - animate( - '{{time}} cubic-bezier(0.785, 0.135, 0.15, 0.86)', - style({ - transform: 'translateX(0%)', - opacity: 1, - }), - ), - ], - { - params: { - time: '400ms', - }, - }, -); - -export const slideOut = animation( - [ - animate( - '{{time}} cubic-bezier(0.785, 0.135, 0.15, 0.86)', - style({ - transform: 'translateX(-100%)', - opacity: 0, - }), - ), - ], - { - params: { - time: '400ms', - }, - }, -); - -export const slideOutReverse = animation( - [ - animate( - '{{time}} cubic-bezier(0.785, 0.135, 0.15, 0.86)', - style({ - transform: 'translateX(100%)', - opacity: 0, - }), - ), - ], - { - params: { - time: '400ms', - }, - }, -); + ), +]); diff --git a/src/app/panel/panel.component.html b/src/app/panel/panel.component.html index c089f247..956b5ddd 100644 --- a/src/app/panel/panel.component.html +++ b/src/app/panel/panel.component.html @@ -1,211 +1,74 @@
-
-
X
-
+
+ + + + + -
My Molecular Cart
- - -
- - {{ molecule.label }} - - - -
- - - - - -
-
-
- - - - -
- -
- -
- - - -
- -
-
-
{{ blockSet.labelProperty.label }}
-
-
- -
-
{{ blockSet.primaryProperty.label }}
-
-
- - -
- Send back to workspace -
+ + +
+ Send back to workspace
-
+
-
-
- Does everything look good? -
-
- There are no molecules in your cart. Add a molecule by connecting a - start, middle, and end block, clicking on the molecule, and then - pressing the "Add to Cart" button. -
- -
+ -
- Let's make this thing! -
-
- - - -
-
+ + +
- -
-
Success
-
Your molecule is being made!
- -
- -
-

step 3

- - -
- -
-

step 4

- - -
- -
-

step 5

- -
diff --git a/src/app/panel/panel.component.scss b/src/app/panel/panel.component.scss index 220ba10e..a05efc62 100644 --- a/src/app/panel/panel.component.scss +++ b/src/app/panel/panel.component.scss @@ -13,7 +13,7 @@ $panel_width_wide: 460px; //320px * 2; @include keyframes(blur_in) { to { background: { - color: rgba(#ccc, 0.8); + color: rgba(217, 217, 217, 0.5); } backdrop-filter: blur(4px); @@ -23,7 +23,7 @@ $panel_width_wide: 460px; //320px * 2; @include keyframes(blur_out) { from { background: { - color: rgba(#ccc, 0.8); + color: rgba(217, 217, 217, 0.5); } backdrop-filter: blur(4px); @@ -62,10 +62,6 @@ $panel_width_wide: 460px; //320px * 2; .panel { width: $panel_width_wide; } - - .close_btn { - right: $panel_width_wide; - } } .close_btn { @@ -76,29 +72,22 @@ $panel_width_wide: 460px; //320px * 2; align-items: center; position: absolute; - right: $panel_width; + right: $padding; top: $padding; - z-index: get_index(panel) + 10; - width: 24px; - height: 24px; - - margin: { - right: 70px; //offset to avoid the panels - } + width: 20px; + height: 20px; - background: { - color: color_variable("background"); + circle { + fill: #D9D9D9; } - padding: $padding; - @include border-radius(50%); @include box-sizing(border-box); &:hover { - background: { - color: color_variable("button_hover"); + circle { + fill: lighten(#D9D9D9, 10%); } } } @@ -109,7 +98,9 @@ $panel_width_wide: 460px; //320px * 2; right: 0px; top: 0px; bottom: 0px; - z-index: get_index(panel) + 10; + z-index: get_index(panel); + display: flex; + flex-direction: column; overflow: { y: auto; @@ -117,8 +108,8 @@ $panel_width_wide: 460px; //320px * 2; height: calc(100% - #{$padding * 3}); - margin: $padding * 0.5; - padding: ($padding * 0.75) ($padding * 1.5); + margin: 32px; + padding: 20px 16px; color: color_variable("panel_text"); background: { @@ -150,27 +141,21 @@ $panel_width_wide: 460px; //320px * 2; } .panel_title { - padding: ($padding * 1.5) (0px); - - font: { - family: $font_family_header; - size: 200%; - } + margin-left: 10px; + font-family: 'Inter', sans-serif; + font-weight: 700; + font-size: 24px; } .molecules { - .molecule { - padding: $padding * 0.5; - - border: 1px solid color_variable("interface_border"); - - @include border-radius($interface_radius * 0.5); + flex: 1; + overflow: scroll; + margin: { + top: 18px; + } - & + .molecule { - margin: { - top: $padding * 0.5; - } - } + .molecule { + margin: 24px 0; } .molecule_content { @@ -361,14 +346,19 @@ $panel_width_wide: 460px; //320px * 2; } &.outline_button { - color: color_variable("button_border"); + box-sizing: border-box; + width: 222px; + height: 40px; + border: 1px solid #31509E; + border-radius: 8px; + font-family: 'Inter', sans-serif; + font-weight: 600; + font-size: 16px; + color: #31509E; - border: 1px solid color_variable("button_border"); - - @include transition( - #{color 0.2s easing($ease-in), - background-color 0.2s easing($ease-in)} - ); + &:hover { + background: lighten(#31509E, 50%); + } } &:not(.outline_button) { @@ -378,30 +368,14 @@ $panel_width_wide: 460px; //320px * 2; } @include transition( - #{color 0.2s easing($ease-in), - background-color 0.2s easing($ease-in)} + #{color 0.2s easing($ease-in), + background-color 0.2s easing($ease-in)} ); } &:not([disabled]) { cursor: pointer; - &.outline_button { - &:hover { - color: color_variable("background"); - - background: { - color: color_variable("button_hover"); - } - - border: { - color: color_variable("button_hover"); - } - - @include transition(none); - } - } - &:not(.outline_button) { &:hover { background: { @@ -487,6 +461,7 @@ $panel_width_wide: 460px; //320px * 2; pointer-events: none; background-color: color_variable("interface_button"); } + /* .button_group { display: flex; @@ -576,3 +551,52 @@ $panel_width_wide: 460px; //320px * 2; } */ } + +:host { + .group-cart-buttons { + padding-top: 32px; + display: flex; + gap: 24px; + + + ::ng-deep button { + display: block; + height: 36px; + width: 100%; + border: none; + box-shadow: none; + border-radius: 8px; + font-weight: 700; + //font-size: 14px; + padding: 0; + font-family: 'Inter'; + } + + .secondary-button { + flex: 1; + + ::ng-deep button { + color: #31509E; + background: #FFFFFF; + border: 1px solid #31509E; + + &:active { + background: darken(#FFFFFF, 10%); + } + } + } + + .primary-button { + flex: 1; + + ::ng-deep button { + color: #FFFFFF; + background: #31509E; + + &:active { + background: darken(#31509E, 10%); + } + } + } + } +} diff --git a/src/app/panel/panel.component.spec.ts b/src/app/panel/panel.component.spec.ts index 54f2973c..8f2f1a62 100644 --- a/src/app/panel/panel.component.spec.ts +++ b/src/app/panel/panel.component.spec.ts @@ -2,6 +2,7 @@ import { ComponentFixture, TestBed } from '@angular/core/testing'; import { BrowserAnimationsModule } from '@angular/platform-browser/animations'; import { PanelComponent } from './panel.component'; +import {HttpClientTestingModule} from "@angular/common/http/testing"; describe('PanelComponent', () => { let component: PanelComponent; @@ -10,7 +11,7 @@ describe('PanelComponent', () => { beforeEach(async () => { await TestBed.configureTestingModule({ declarations: [PanelComponent], - imports: [BrowserAnimationsModule], + imports: [BrowserAnimationsModule, HttpClientTestingModule], }).compileComponents(); }); diff --git a/src/app/panel/panel.component.ts b/src/app/panel/panel.component.ts index c57ec625..c75c59a7 100644 --- a/src/app/panel/panel.component.ts +++ b/src/app/panel/panel.component.ts @@ -1,5 +1,4 @@ import { - ChangeDetectorRef, Component, EventEmitter, Input, @@ -7,27 +6,21 @@ import { Output, } from '@angular/core'; import { - state, trigger, transition, - style, - animate, AnimationEvent, useAnimation, } from '@angular/animations'; import { - blurIn, - blurOut, bounceIn, bounceOut, slideIn, slideOut, - slideInReverse, - slideOutReverse, } from './panel.animations'; import { BlockSet, Molecule } from '../models'; -import { lookupProperty } from '../lookup'; +import { Router } from '@angular/router'; +import { WorkspaceService } from '../services/workspace.service'; @Component({ selector: 'panel', @@ -35,34 +28,17 @@ import { lookupProperty } from '../lookup'; styleUrls: ['./panel.component.scss'], animations: [ //unable to animation rgba backgroundColor and backdropFilter using angular...moved that animation to normal css - trigger('panelAnimation', [ - state('increasing', style({})), - state('decreasing', style({})), - - transition('void => increasing', [useAnimation(slideIn)]), - transition('void => decreasing', [useAnimation(slideInReverse)]), - transition('increasing => void', [useAnimation(slideOut)]), - transition('decreasing => void', [useAnimation(slideOutReverse)]), + transition(':enter', [useAnimation(slideIn)]), + transition(':leave', [useAnimation(slideOut)]), ]), trigger('panelCloseButtonAnimation', [ transition(':enter', [useAnimation(bounceIn)]), transition(':leave', [useAnimation(bounceOut)]), ]), - /* -//example if you want to pass params... can delete here as needed - transition(':enter', [useAnimation(slideIn, { //void => * - params: { - time: '400ms', - }} - )]), -*/ ], }) export class PanelComponent implements OnInit { - @Input() - cartMoleculeList: Molecule[] = []; - @Input() blockSet?: BlockSet; @@ -70,76 +46,39 @@ export class PanelComponent implements OnInit { onClose = new EventEmitter(); @Output() - onSubmit = new EventEmitter(); - - @Output() - onSendBackToWorkspace = new EventEmitter(); + onSendBackToWorkspace = new EventEmitter(); isPanelActive = true; - isIncreasing = true; //flag to determine if the steps are increasing or decreasing - step = 0; maxSteps = 5; - moleculeNamePlaceholder = 'Molecule Name'; - //******************************************** - constructor() {} + constructor( + private workspaceService: WorkspaceService, + private router: Router, + ) {} - //******************************************** - ngOnInit(): void { - this.openFirstPanel(); + get personalCart$() { + return this.workspaceService.personalCart$; } - //******************************************** - ngAfterViewInit() {} - - //******************************************** - nextStep() { - if (this.step >= this.maxSteps) { - return; - } - - this.isIncreasing = true; - - //wrap in a timeout so is_increasing actually changes before the animation is called - setTimeout(() => { - this.step++; - }, 0); + get group$() { + return this.workspaceService.group$; } //******************************************** - previousStep() { - if (this.step <= 0) { - return; - } - - this.isIncreasing = false; - - //wrap in a timeout so is_increasing actually changes before the animation is called - setTimeout(() => { - this.step--; - }, 0); + ngOnInit(): void { + this.openPanel(); } //******************************************** - openFirstPanel() { + openPanel() { this.isPanelActive = true; - - this.step = 0; - this.nextStep(); } //******************************************** - closeAll() { + closePanel() { this.isPanelActive = false; - - this.isIncreasing = false; //to make the panels slide off the screen - - //wrap in a timeout so is_increasing actually changes before the animation is called - setTimeout(() => { - this.step = 0; - }, 0); } //******************************************** @@ -150,21 +89,18 @@ export class PanelComponent implements OnInit { } } - canSubmitMolecule(): boolean { - return true; - // const workingName = this.moleculeName?.trim() || ''; - // return workingName.length > 0; + sendBackToWorkspace(molecule: Molecule) { + this.onSendBackToWorkspace.emit(molecule); } - submitMolecules(): void { - this.onSubmit.emit(this.cartMoleculeList); - // for now, use the second panel as the success message - this.nextStep(); + viewGroupCart() { + const group = this.group$.value; + if (group) { + this.router.navigateByUrl(`/groups/${group.id}/cart`); + } } - sendBackToWorkspace(moleculeId: number) { - this.onSendBackToWorkspace.emit(moleculeId.toString()); + addToGroupCart() { + this.workspaceService.submitMolecules(this.personalCart$.value); } - - getPredictedProperty = lookupProperty; } diff --git a/src/app/pipes/chemical-property.pipe.spec.ts b/src/app/pipes/chemical-property.pipe.spec.ts index 8dda6176..77d181a0 100644 --- a/src/app/pipes/chemical-property.pipe.spec.ts +++ b/src/app/pipes/chemical-property.pipe.spec.ts @@ -1,8 +1,16 @@ import { ChemicalPropertyPipe } from './chemical-property.pipe'; +import { TestBed } from '@angular/core/testing'; +import { BrowserModule, DomSanitizer } from '@angular/platform-browser'; describe('ChemicalFormulaPipe', () => { + beforeEach(() => { + TestBed.configureTestingModule({ + imports: [BrowserModule], + }); + }); it('create an instance', () => { - const pipe = new ChemicalPropertyPipe(); + const sanitizer = TestBed.get(DomSanitizer); + const pipe = new ChemicalPropertyPipe(sanitizer); expect(pipe).toBeTruthy(); }); }); diff --git a/src/app/pipes/safe-url.pipe.spec.ts b/src/app/pipes/safe-url.pipe.spec.ts new file mode 100644 index 00000000..cdcbc03d --- /dev/null +++ b/src/app/pipes/safe-url.pipe.spec.ts @@ -0,0 +1,16 @@ +import { SafeUrlPipe } from './safe-url.pipe'; +import { TestBed } from '@angular/core/testing'; +import { BrowserModule, DomSanitizer } from '@angular/platform-browser'; + +describe('SafeUrlPipe', () => { + beforeEach(() => { + TestBed.configureTestingModule({ + imports: [BrowserModule], + }); + }); + it('create an instance', () => { + const sanitizer = TestBed.get(DomSanitizer); + const pipe = new SafeUrlPipe(sanitizer); + expect(pipe).toBeTruthy(); + }); +}); diff --git a/src/app/pipes/safe-url.pipe.ts b/src/app/pipes/safe-url.pipe.ts new file mode 100644 index 00000000..fbd228d5 --- /dev/null +++ b/src/app/pipes/safe-url.pipe.ts @@ -0,0 +1,13 @@ +import { Pipe, PipeTransform } from '@angular/core'; +import { DomSanitizer, SafeResourceUrl } from '@angular/platform-browser'; + +@Pipe({ + name: 'safeUrl', +}) +export class SafeUrlPipe implements PipeTransform { + constructor(private sanitizer: DomSanitizer) {} + + transform(value: string): SafeResourceUrl { + return this.sanitizer.bypassSecurityTrustResourceUrl(value); + } +} diff --git a/src/app/scatterplot/scatter-plot.component.spec.ts b/src/app/scatterplot/scatter-plot.component.spec.ts index 4734acfc..3444c520 100644 --- a/src/app/scatterplot/scatter-plot.component.spec.ts +++ b/src/app/scatterplot/scatter-plot.component.spec.ts @@ -1,6 +1,9 @@ import { ComponentFixture, TestBed } from '@angular/core/testing'; import { ScatterPlotComponent } from './scatter-plot.component'; +import { HttpClientTestingModule } from '@angular/common/http/testing'; +import * as colorWheelBlockSet from '../../assets/blocks/10x10x10palette/data.json'; +import {BlockSet} from "../models"; describe('ScatterplotComponent', () => { let component: ScatterPlotComponent; @@ -8,14 +11,16 @@ describe('ScatterplotComponent', () => { beforeEach(async () => { await TestBed.configureTestingModule({ - declarations: [ ScatterPlotComponent ] - }) - .compileComponents(); + imports: [HttpClientTestingModule], + declarations: [ScatterPlotComponent], + }).compileComponents(); }); beforeEach(() => { fixture = TestBed.createComponent(ScatterPlotComponent); component = fixture.componentInstance; + component.blockList = []; + component.blockSet = colorWheelBlockSet as unknown as BlockSet; fixture.detectChanges(); }); diff --git a/src/app/services/block.service.spec.ts b/src/app/services/block.service.spec.ts index 793a77e5..be675786 100644 --- a/src/app/services/block.service.spec.ts +++ b/src/app/services/block.service.spec.ts @@ -1,12 +1,15 @@ import { TestBed } from '@angular/core/testing'; import { BlockService } from './block.service'; +import { HttpClientTestingModule } from '@angular/common/http/testing'; describe('BlockService', () => { let service: BlockService; beforeEach(() => { - TestBed.configureTestingModule({}); + TestBed.configureTestingModule({ + imports: [HttpClientTestingModule], + }); service = TestBed.inject(BlockService); }); diff --git a/src/app/services/block.service.ts b/src/app/services/block.service.ts index 3d5dde7a..427139d6 100644 --- a/src/app/services/block.service.ts +++ b/src/app/services/block.service.ts @@ -1,7 +1,8 @@ -import { HttpClient, HttpHeaders } from '@angular/common/http'; +import { HttpClient } from '@angular/common/http'; import { Injectable } from '@angular/core'; -import { forkJoin, Observable } from 'rxjs'; -import { Block, BlockSet } from '../models'; +import { Observable, of } from 'rxjs'; +import { BlockSet } from '../models'; +import { tap } from 'rxjs/operators'; export enum BlockSetId { ColorWheel = 'ColorWheel_20230504', @@ -17,16 +18,17 @@ export class BlockService { [BlockSetId.OPV, 'assets/blocks/opv/data.json'], ]); + private cache = new Map(); + constructor(private http: HttpClient) {} getBlockSet(blockSetId: BlockSetId): Observable { - const httpOptions = { - headers: new HttpHeaders({ - 'Content-Type': 'application/json', - Authorization: 'my-auth-token', - }), - }; + if (this.cache.has(blockSetId)) { + return of(this.cache.get(blockSetId)!); + } - return this.http.get(this.urls.get(blockSetId)!, httpOptions); + return this.http + .get(this.urls.get(blockSetId)!) + .pipe(tap((blocksSet) => this.cache.set(blockSetId, blocksSet))); } } diff --git a/src/app/services/cart.service.spec.ts b/src/app/services/cart.service.spec.ts deleted file mode 100644 index cb4a7501..00000000 --- a/src/app/services/cart.service.spec.ts +++ /dev/null @@ -1,16 +0,0 @@ -import { TestBed } from '@angular/core/testing'; - -import { CartService } from './cart.service'; - -describe('CartService', () => { - let service: CartService; - - beforeEach(() => { - TestBed.configureTestingModule({}); - service = TestBed.inject(CartService); - }); - - it('should be created', () => { - expect(service).toBeTruthy(); - }); -}); diff --git a/src/app/services/cart.service.ts b/src/app/services/cart.service.ts deleted file mode 100644 index afc2dd56..00000000 --- a/src/app/services/cart.service.ts +++ /dev/null @@ -1,65 +0,0 @@ -import { Injectable } from '@angular/core'; -import { BehaviorSubject, Observable } from 'rxjs'; -import { filter, withLatestFrom } from 'rxjs/operators'; - -import { Molecule, User } from '../models'; -import { UserService } from './user.service'; - -@Injectable({ - providedIn: 'root', -}) -export class CartService { - moleculeList$ = new BehaviorSubject([]); - - constructor(private userService: UserService) { - this.startAutorestore(); - this.startAutosave(); - } - - updateMoleculeList(list: Molecule[]): void { - this.moleculeList$.next(list); - } - - getMoleculeList(): Observable { - return this.moleculeList$.asObservable(); - } - - private startAutorestore(): void { - this.userService - .getUser() - .pipe(filter((user) => !!user)) - .subscribe((user) => { - const restored = localStorage.getItem(this.getLocalStorageKey(user)); - if (restored) { - try { - this.updateMoleculeList(JSON.parse(restored)); - } catch (e: unknown) { - // JSON.parse throws SyntaxError - console.error('Failed to restore workspace from localStorage', e); - } - } - }); - } - - private startAutosave(): void { - this.getMoleculeList() - .pipe( - withLatestFrom(this.userService.getUser()), - filter(([moleculeList, user]) => !!user), - ) - .subscribe(([moleculeList, user]) => { - try { - localStorage.setItem( - this.getLocalStorageKey(user), - JSON.stringify(moleculeList), - ); - } catch (e: unknown) { - console.error('Failed to save workspace to localStorage', e); - } - }); - } - - private getLocalStorageKey(user: User | null): string { - return 'CART_' + user?.surveyCode; - } -} diff --git a/src/app/services/environment.service.spec.ts b/src/app/services/environment.service.spec.ts index 25893bf4..43e2f33e 100644 --- a/src/app/services/environment.service.spec.ts +++ b/src/app/services/environment.service.spec.ts @@ -1,12 +1,15 @@ import { TestBed } from '@angular/core/testing'; import { EnvironmentService } from './environment.service'; +import { HttpClientTestingModule } from '@angular/common/http/testing'; describe('EnvironmentService', () => { let service: EnvironmentService; beforeEach(() => { - TestBed.configureTestingModule({}); + TestBed.configureTestingModule({ + imports: [HttpClientTestingModule], + }); service = TestBed.inject(EnvironmentService); }); diff --git a/src/app/services/rig.service.spec.ts b/src/app/services/rig.service.spec.ts deleted file mode 100644 index 27114a71..00000000 --- a/src/app/services/rig.service.spec.ts +++ /dev/null @@ -1,19 +0,0 @@ -import { TestBed } from '@angular/core/testing'; -import { HttpClientTestingModule } from '@angular/common/http/testing'; - -import { RigService } from './rig.service'; - -describe('RigService', () => { - let service: RigService; - - beforeEach(() => { - TestBed.configureTestingModule({ - imports: [HttpClientTestingModule], - }); - service = TestBed.inject(RigService); - }); - - it('should be created', () => { - expect(service).toBeTruthy(); - }); -}); diff --git a/src/app/services/rig.service.ts b/src/app/services/rig.service.ts deleted file mode 100644 index fa63d4f0..00000000 --- a/src/app/services/rig.service.ts +++ /dev/null @@ -1,41 +0,0 @@ -import { Injectable } from '@angular/core'; -import { HttpClient, HttpHeaders } from '@angular/common/http'; - -import { Observable, of } from 'rxjs'; -import { map, timeout, catchError } from 'rxjs/operators'; - -import { RigJob } from '../models'; - -import {EnvironmentService} from "./environment.service"; - -@Injectable({ - providedIn: 'root', -}) -export class RigService { - private get RIG_URL() { - const { hostname } = this.envService.getEnvConfig(); - return `${hostname}/synthesize`; - } - - constructor(private http: HttpClient, private envService: EnvironmentService) {} - - submitReactions(rigJobs: RigJob[]): Observable { - const httpOptions = { - headers: new HttpHeaders({ - 'Content-Type': 'application/json', - Authorization: 'my-auth-token', - }), - }; - - console.log(rigJobs); - return this.http.post(this.RIG_URL, rigJobs, httpOptions).pipe( - timeout(5000), - map((resp) => resp), - catchError((e) => { - // do something on a timeout - console.log('Error during molecule synthesis:', e); - return of(null); - }), - ); - } -} diff --git a/src/app/services/tracking.service.spec.ts b/src/app/services/tracking.service.spec.ts index c002a793..808eee81 100644 --- a/src/app/services/tracking.service.spec.ts +++ b/src/app/services/tracking.service.spec.ts @@ -3,6 +3,7 @@ import { RouterTestingModule } from '@angular/router/testing'; import { NgxMatomoTrackerModule } from '@ngx-matomo/tracker'; import { TrackingService } from './tracking.service'; +import { HttpClientTestingModule } from '@angular/common/http/testing'; describe('TrackingService', () => { let service: TrackingService; @@ -11,6 +12,7 @@ describe('TrackingService', () => { TestBed.configureTestingModule({ imports: [ RouterTestingModule, + HttpClientTestingModule, NgxMatomoTrackerModule.forRoot({ siteId: 1, trackerUrl: 'https://moleculemaker.matomo.cloud/', diff --git a/src/app/services/tracking.service.ts b/src/app/services/tracking.service.ts index a307afa8..3f2bfd9a 100644 --- a/src/app/services/tracking.service.ts +++ b/src/app/services/tracking.service.ts @@ -87,9 +87,9 @@ export class TrackingService { trackCloseCart(): void {} - trackMouseEnter(): void {} + trackPointerEnter(): void {} - trackMouseLeave(): void {} + trackPointerLeave(): void {} /* trackClick(target): void { @@ -104,9 +104,9 @@ export class TrackingService { /** Prajakt's original request * All mouse activity-related frequency and coordinate-data -More specifically; +More specifically; Number of clicks - Position of clicks (if possible, tagged with the Area of Interest - e.g. + Position of clicks (if possible, tagged with the Area of Interest - e.g. workspace, Molecule/block, tab catalogue, ) Sequence of clicks (if possible, logged Area-of-interest-wise, for instance, to determine transitions across the different UI elements) Drag and drop actions diff --git a/src/app/services/user.service.spec.ts b/src/app/services/user.service.spec.ts index 6a253d3d..68ff3955 100644 --- a/src/app/services/user.service.spec.ts +++ b/src/app/services/user.service.spec.ts @@ -1,13 +1,14 @@ import { TestBed } from '@angular/core/testing'; import { UserService } from './user.service'; +import { HttpClientTestingModule } from '@angular/common/http/testing'; describe('UserService', () => { let service: UserService; beforeEach(() => { TestBed.configureTestingModule({ - imports: [], + imports: [HttpClientTestingModule], }); service = TestBed.inject(UserService); }); diff --git a/src/app/services/user.service.ts b/src/app/services/user.service.ts index 5da032da..9aaf952c 100644 --- a/src/app/services/user.service.ts +++ b/src/app/services/user.service.ts @@ -2,7 +2,13 @@ import { Injectable } from '@angular/core'; import { BehaviorSubject, Observable } from 'rxjs'; -import { User } from '../models'; +import { User, UserGroup } from '../models'; +import { Router } from '@angular/router'; +import { HttpClient } from '@angular/common/http'; +import { EnvironmentService } from './environment.service'; +import { BlockSetId } from './block.service'; + +export const GUEST_USER = 'guest'; @Injectable({ providedIn: 'root', @@ -10,13 +16,92 @@ import { User } from '../models'; export class UserService { user$ = new BehaviorSubject(null); - constructor() {} + constructor( + private http: HttpClient, + private envService: EnvironmentService, + private router: Router, + ) { + try { + this.user$.next(JSON.parse(localStorage.getItem('dmm-user') || 'null')); + } catch {} + } + + get accessToken() { + return this.user$.value?.access_token ?? ''; + } + + isLoggedIn() { + const user = this.user$.value; + if (!user) { + this.router.navigateByUrl('/login', { replaceUrl: true }); + } + return !!user; + } + + isGuest() { + return this.user$.value?.username === GUEST_USER; + } + + isAdmin() { + return this.user$.value?.id === 0; + } + + loginAsGuest() { + this.setUser({ + id: -1, + name: 'Guest', + username: GUEST_USER, + access_token: '', + }); + } + + logout() { + this.setUser(null); + location.reload(); + } setUser(user: User | null): void { this.user$.next(user); + localStorage.setItem('dmm-user', JSON.stringify(user)); } getUser(): Observable { return this.user$.asObservable(); } + + getUserGroups() { + const { hostname } = this.envService.getEnvConfig(); + return this.http.get(`${hostname}/me/groups`); + } + + getGroupInfo(groupId: number) { + const { hostname } = this.envService.getEnvConfig(); + return this.http.get(`${hostname}/groups/${groupId}`); + } + + generateCode() { + const { hostname } = this.envService.getEnvConfig(); + return this.http.post<{ + expires_in_seconds: number; + code: string; + }>(`${hostname}/groups/generate-code`, { + expires_in_seconds: 60 * 60 * 24 * 30, + }); + } + + createGroup(joinCode: string, name: string, blockSetId: BlockSetId) { + const { hostname } = this.envService.getEnvConfig(); + return this.http.post(`${hostname}/groups/`, { + name, + join_code: joinCode, + block_set_id: blockSetId, + }); + } + + joinGroup(joinCode: string) { + const { hostname } = this.envService.getEnvConfig(); + return this.http.post(`${hostname}/me/groups`, { + join_code: joinCode, + }); + } } diff --git a/src/app/services/workspace.service.spec.ts b/src/app/services/workspace.service.spec.ts index a7576d9e..79a6368d 100644 --- a/src/app/services/workspace.service.spec.ts +++ b/src/app/services/workspace.service.spec.ts @@ -1,13 +1,14 @@ import { TestBed } from '@angular/core/testing'; import { WorkspaceService } from './workspace.service'; +import {HttpClientTestingModule} from "@angular/common/http/testing"; describe('WorkspaceService', () => { let service: WorkspaceService; beforeEach(() => { TestBed.configureTestingModule({ - imports: [], + imports: [HttpClientTestingModule], }); service = TestBed.inject(WorkspaceService); }); diff --git a/src/app/services/workspace.service.ts b/src/app/services/workspace.service.ts index 2df430f6..1a89326e 100644 --- a/src/app/services/workspace.service.ts +++ b/src/app/services/workspace.service.ts @@ -1,92 +1,198 @@ import { Injectable } from '@angular/core'; -import { BehaviorSubject, Observable } from 'rxjs'; -import { filter, withLatestFrom } from 'rxjs/operators'; - -import { Molecule, User } from '../models'; +import { BehaviorSubject } from 'rxjs'; +import { + Block, + BlockSet, + fromMoleculeDTO, + Molecule, + MoleculeDTO, + UserGroup, +} from '../models'; import { UserService } from './user.service'; +import { EnvironmentService } from './environment.service'; +import { BlockService, BlockSetId } from './block.service'; +import { HttpClient } from '@angular/common/http'; +import { map } from 'rxjs/operators'; @Injectable({ providedIn: 'root', }) export class WorkspaceService { - private _functionMode = true; + blockSet$ = new BehaviorSubject(null); + group$ = new BehaviorSubject(null); - moleculeList$ = new BehaviorSubject([]); + private _functionMode = false; functionMode$ = new BehaviorSubject(this._functionMode); - constructor(private userService: UserService) { - this.startAutorestore(); - this.startAutosave(); + molecule$ = new BehaviorSubject(null); + selectedMolecule$ = new BehaviorSubject(null); + selectedBlock$ = new BehaviorSubject(null); + + personalCart$ = new BehaviorSubject([]); + groupCart$ = new BehaviorSubject([]); + + constructor( + private userService: UserService, + private envService: EnvironmentService, + private blockService: BlockService, + private http: HttpClient, + ) {} + + reset(groupId: number | null, blockSetId: BlockSetId | null) { + this.group$.next(null); + this.blockSet$.next(null); + + if (groupId) { + this.userService.getGroupInfo(groupId).subscribe((group) => { + this.blockService + .getBlockSet(group.block_set_id) + .subscribe((blockSet) => { + this.group$.next(group); + this.blockSet$.next(blockSet); + this.fetchPersonalCart(); + this.fetchGroupCart(); + }); + }); + } else if (blockSetId) { + this.blockService.getBlockSet(blockSetId).subscribe((blockSet) => { + this.blockSet$.next(blockSet); + this.fetchPersonalCart(); + }); + } + + this.functionMode$.next(false); + this.molecule$.next(null); + this.selectedBlock$.next(null); + this.selectedMolecule$.next(null); } toggle() { this.functionMode$.next((this._functionMode = !this._functionMode)); } - updateMoleculeList(list: Molecule[]): void { - this.moleculeList$.next(list); - } - - getMoleculeList(): Observable { - return this.moleculeList$.asObservable(); + updateMolecule(molecule: Molecule | null): void { + this.molecule$.next(molecule); + const blockSet = this.blockSet$.value; + if (blockSet) { + this.selectedMolecule$.next( + molecule?.blockList.length === blockSet.moleculeSize ? molecule : null, + ); + } } - removeMolecule(moleculeId: number) { - // TODO: should we use immutable data structures - const moleculesList = this.moleculeList$.value; - moleculesList.splice(moleculeId, 1); - this.moleculeList$.next(moleculesList); + clear() { + this.updateMolecule(null); } - removeBlock(moleculeId: number, blockIndex: number) { - // TODO: should we use immutable data structures - const moleculesList = this.moleculeList$.value; - const molecule = moleculesList[moleculeId]!; + removeBlock(blockIndex: number) { + const molecule = this.molecule$.value!; molecule.blockList = molecule.blockList.filter( (block) => block.index !== blockIndex, ); if (!molecule.blockList.length) { - moleculesList.splice(moleculeId, 1); + this.updateMolecule(null); + } else { + this.updateMolecule(molecule); } - this.moleculeList$.next(moleculesList); } - private startAutorestore(): void { - this.userService - .getUser() - .pipe(filter((user) => !!user)) - .subscribe((user) => { - const restored = localStorage.getItem(this.getLocalStorageKey(user)); - if (restored) { - try { - this.updateMoleculeList(JSON.parse(restored)); - } catch (e: unknown) { - // JSON.parse throws SyntaxError - console.error('Failed to restore workspace from localStorage', e); - } - } + fetchPersonalCart() { + if (this.userService.isGuest()) return; + + const blockSet = this.blockSet$.value; + if (!blockSet) return; + + const { hostname } = this.envService.getEnvConfig(); + return this.http + .get( + `${hostname}/me/molecules?block_set_id=${blockSet.id}`, + ) + .pipe(map((molecules) => molecules.map(fromMoleculeDTO(blockSet)))) + .subscribe((molecules) => { + this.personalCart$.next(molecules); }); } - private startAutosave(): void { - this.getMoleculeList() - .pipe( - withLatestFrom(this.userService.getUser()), - filter(([moleculeList, user]) => !!user), + addToPersonalCart(blockSet: BlockSet, molecule: Molecule) { + if (this.userService.isGuest()) return; + + const { hostname } = this.envService.getEnvConfig(); + const update = { + name: molecule.label, + block_set_id: blockSet.id, + block_ids: molecule.blockList + .sort((a, b) => a.index - b.index) + .map((mol) => mol.id), + }; + return this.http.post(`${hostname}/me/molecules`, update).subscribe(() => { + this.fetchPersonalCart(); + }); + } + + fetchGroupCart() { + if (this.userService.isGuest()) return; + const group = this.group$.value; + const blockSet = this.blockSet$.value; + if (!group || !blockSet) return; + + const { hostname } = this.envService.getEnvConfig(); + return this.http + .get(`${hostname}/groups/${group.id}/molecules`) + .pipe(map((molecules) => molecules.map(fromMoleculeDTO(blockSet)))) + .subscribe((molecules) => { + this.groupCart$.next(molecules); + }); + } + + removeFromPersonalCart(molecule: Molecule) { + if (this.userService.isGuest()) return; + + const blockSet = this.blockSet$.value; + if (!blockSet) return; + + const { hostname } = this.envService.getEnvConfig(); + this.http + .delete(`${hostname}/me/molecules/${molecule.id}`) + .subscribe(() => { + this.fetchPersonalCart(); + }); + } + + submitMolecules(molecules: Molecule[]) { + if (this.userService.isGuest()) return; + + const group = this.group$.value; + const blockSet = this.blockSet$.value; + if (!group || !blockSet) return; + + const { hostname } = this.envService.getEnvConfig(); + this.http + .post( + `${hostname}/groups/${group.id}/molecules/submit`, + molecules.map((molecule) => molecule.id), ) - .subscribe(([moleculeList, user]) => { - try { - localStorage.setItem( - this.getLocalStorageKey(user), - JSON.stringify(moleculeList), - ); - } catch (e: unknown) { - console.error('Failed to save workspace to localStorage', e); - } + .subscribe(() => { + this.fetchPersonalCart(); + this.fetchGroupCart(); }); } - private getLocalStorageKey(user: User | null): string { - return 'WORKSPACE_' + user?.surveyCode; + retractMolecules(molecules: Molecule[]) { + if (this.userService.isGuest()) return; + + const group = this.group$.value; + const blockSet = this.blockSet$.value; + if (!group || !blockSet) return; + + const { hostname } = this.envService.getEnvConfig(); + this.http + .post( + `${hostname}/groups/${group.id}/molecules/retract`, + molecules.map((molecule) => molecule.id), + ) + .subscribe(() => { + this.fetchPersonalCart(); + this.fetchGroupCart(); + }); } } diff --git a/src/app/splash/splash.component.html b/src/app/splash/splash.component.html index b49864fa..79a5bcf8 100644 --- a/src/app/splash/splash.component.html +++ b/src/app/splash/splash.component.html @@ -40,7 +40,7 @@
-
Get Started
+
Get Started
diff --git a/src/app/splash/splash.component.spec.ts b/src/app/splash/splash.component.spec.ts index d596538d..388d4ae2 100644 --- a/src/app/splash/splash.component.spec.ts +++ b/src/app/splash/splash.component.spec.ts @@ -2,6 +2,7 @@ import { ComponentFixture, TestBed } from '@angular/core/testing'; import { RouterTestingModule } from '@angular/router/testing'; import { SplashComponent } from './splash.component'; +import { HttpClientTestingModule } from '@angular/common/http/testing'; describe('SplashComponent', () => { let component: SplashComponent; @@ -9,7 +10,7 @@ describe('SplashComponent', () => { beforeEach(async () => { await TestBed.configureTestingModule({ - imports: [RouterTestingModule], + imports: [RouterTestingModule, HttpClientTestingModule], declarations: [SplashComponent], }).compileComponents(); }); diff --git a/src/app/splash/splash.component.ts b/src/app/splash/splash.component.ts index ce307445..b2f3c1c0 100644 --- a/src/app/splash/splash.component.ts +++ b/src/app/splash/splash.component.ts @@ -27,8 +27,8 @@ export class SplashComponent implements OnInit { @ViewChild('blueLeftEye') blueLeftEye: ElementRef | null = null; @ViewChild('blueRightEye') blueRightEye: ElementRef | null = null; - @HostListener('document:mousemove', ['$event']) onMouseMove(e: MouseEvent) { - this.mouseMove(e); + @HostListener('document:pointermove', ['$event']) onPointerMove(e: PointerEvent) { + this.pointerMove(e); } promptType$: Observable; @@ -52,18 +52,18 @@ export class SplashComponent implements OnInit { } //******************************************** - mouseMove(e: MouseEvent) { + pointerMove(e: PointerEvent) { const eyeOffset = -135; if (this.blueLeftEye) { const rect = this.blueLeftEye.nativeElement.getBoundingClientRect(); - const mouse = { + const pointer = { x: rect.left + rect.width / 2 - e.clientX, y: rect.top + rect.height / 2 - e.clientY, }; - const rotation = (Math.atan2(mouse.x, mouse.y) * 180) / Math.PI; + const rotation = (Math.atan2(pointer.x, pointer.y) * 180) / Math.PI; this.blueLeftEye.nativeElement.style.setProperty( '--deg', @@ -74,12 +74,12 @@ export class SplashComponent implements OnInit { if (this.blueRightEye) { const rect = this.blueRightEye.nativeElement.getBoundingClientRect(); - const mouse = { + const pointer = { x: rect.left + rect.width / 2 - e.clientX, y: rect.top + rect.height / 2 - e.clientY, }; - const rotation = (Math.atan2(mouse.x, mouse.y) * 180) / Math.PI; + const rotation = (Math.atan2(pointer.x, pointer.y) * 180) / Math.PI; this.blueRightEye.nativeElement.style.setProperty( '--deg', @@ -92,12 +92,12 @@ export class SplashComponent implements OnInit { onEnterCode(code: string): void { // TODO: validate code and display any error messages in template - this.userService.setUser({ surveyCode: code.trim() }); - this.navigateToBuild(true); + // this.userService.setUser({ surveyCode: code.trim() }); + this.navigateToLogin(true); } - navigateToBuild(code = false): void { - this.router.navigate(['build'], { queryParams: { code } }); + navigateToLogin(code = false): void { + this.router.navigate(['login']); } // accessor to allow using the PromptType enum in the template diff --git a/src/app/tutorial/tutorial.component.html b/src/app/tutorial/tutorial.component.html index 0e69b796..1f5bfe5a 100644 --- a/src/app/tutorial/tutorial.component.html +++ b/src/app/tutorial/tutorial.component.html @@ -18,83 +18,30 @@

Welcome to the DMM!

- - -
-

The Workspace

- This is the workspace, a sandbox where you can design - the molecules you want! -
-
- - -
-
- - - -
-

The Block Tray

- This is the block tray, an area that stores Lego-like - molecule blocks. You will use them to build your molecules. -
-
- - -
-
- - - -
-

Building a Molecule

- Now that you know where everything in the DMM is, let’s show you how to - build your first molecule! -
-
- - -
-
- - - + +
- Filter by block type using tags +
+ {{ videos[currentVideoIndex]!.title }} +
+
+ {{ videos[currentVideoIndex]!.description }} +
- - -
-
- - -
-
- - - -
-
Hover on block to view additional properties
- - -
-
- - -
-
- - - -
-
Drag and drop blocks into the workspace.
- - -
-
- - + +
+
+ +
diff --git a/src/app/tutorial/tutorial.component.ts b/src/app/tutorial/tutorial.component.ts index 95725226..76398747 100644 --- a/src/app/tutorial/tutorial.component.ts +++ b/src/app/tutorial/tutorial.component.ts @@ -1,7 +1,4 @@ import { Component, OnInit } from '@angular/core'; -import { ActivatedRoute, Router } from '@angular/router'; -import { Observable } from 'rxjs'; -import { map } from 'rxjs/operators'; @Component({ selector: 'tutorial', @@ -12,24 +9,76 @@ export class TutorialComponent implements OnInit { currentStep: any | null = null; //if null, the tutorial will not show steps: any[] = []; - //******************************************** - constructor( - private router: Router, - private route: ActivatedRoute, - ) {} + videos = [ + { + id: '1_8elni4dv', + title: 'Workspace', + description: + 'This is the workspace, a sandbox where you can design the molecules you want!', + }, + { + id: '1_gchbjezj', + title: 'Block Tray', + description: + 'This is the block tray, an area that stores Lego-like molecule blocks. You will use them to build your molecules.', + }, + { + id: '1_g2u2woll', + title: 'Structure-Function', + description: + 'You can change the block information from structure to function view at any time. Click on an individual block to switch between function and structure modes.', + }, + { + id: '1_9qo362mt', + title: 'Zoom', + description: + 'You can zoom your in-process molecule, or click to reset to default view.', + }, + { + id: '1_z7evpegt', + title: 'Filter', + description: 'Filter by block type using tags.', + }, + { + id: '1_qbzk4ge6', + title: 'Build and Properties', + description: + "Now that you know where everything in the DMM is, let’s show you how to build your first molecule! Click (or touch) and drag a molecule onto the worksapce to get started. When you complete a molecule you will see a summary of its properties on the left.", + }, + { + id: '1_m6hmfn2h', + title: 'Graph', + description: + 'When you start making block choices, the graph will update to show the molecules that are still possible.', + }, + { + id: '1_e5x2eqb2', + title: '2D 3D', + description: + 'Use the arrows to cycle to different views of your molecule, or click the image to go full screen.', + }, + { + id: '1_r966r46v', + title: 'Add to Cart', + description: + 'If you have an account, you can add a completed molecule to your cart to save it and work on another.', + }, + { + id: '1_iaztli3e', + title: 'Help', + description: + 'Click on your user icon to access shared groups, change your block set, or log out. Click "Help" to access a glossary and tips on advanced features.', + }, + ]; + + currentVideoIndex = 0; + readonly videoCount = 10; //******************************************** ngOnInit(): void { this.steps = [ { id: 'welcome', class: '' }, - { id: 'workspace', class: '' }, - { id: 'blocks', class: '' }, - - { id: 'build', class: '' }, - { id: 'build_002', class: 'wide' }, - { id: 'build_003', class: 'wide' }, - { id: 'build_004', class: 'wide' }, - + { id: 'videos', class: 'wide' }, { id: 'finish', class: '' }, ]; @@ -71,4 +120,20 @@ export class TutorialComponent implements OnInit { ? this.steps[index + 1] : this.steps[this.steps.length - 1]; } + + previousVideo() { + if (this.currentVideoIndex === 0) { + this.previousStep(); + } else { + --this.currentVideoIndex; + } + } + + nextVideo() { + if (this.currentVideoIndex === this.videoCount - 1) { + this.nextStep(); + } else { + ++this.currentVideoIndex; + } + } } diff --git a/src/assets/blocks/10x10x10palette/E1.svg b/src/assets/blocks/10x10x10palette/E1.svg deleted file mode 100644 index d56b43ca..00000000 --- a/src/assets/blocks/10x10x10palette/E1.svg +++ /dev/null @@ -1,16 +0,0 @@ - - - - - - - - - - - -NO - 2 - - - diff --git a/src/assets/blocks/10x10x10palette/E10.svg b/src/assets/blocks/10x10x10palette/E10.svg deleted file mode 100644 index 45fe8fbf..00000000 --- a/src/assets/blocks/10x10x10palette/E10.svg +++ /dev/null @@ -1,15 +0,0 @@ - - - - - - - - - - - -Me - - - diff --git a/src/assets/blocks/10x10x10palette/E2.svg b/src/assets/blocks/10x10x10palette/E2.svg deleted file mode 100644 index b647cdb4..00000000 --- a/src/assets/blocks/10x10x10palette/E2.svg +++ /dev/null @@ -1,20 +0,0 @@ - - - - - - - - - - - -N -H - - - - - - - diff --git a/src/assets/blocks/10x10x10palette/E3.svg b/src/assets/blocks/10x10x10palette/E3.svg deleted file mode 100644 index bf8d8f7d..00000000 --- a/src/assets/blocks/10x10x10palette/E3.svg +++ /dev/null @@ -1,15 +0,0 @@ - - - - - - - - - - - -CN - - - diff --git a/src/assets/blocks/10x10x10palette/E4.svg b/src/assets/blocks/10x10x10palette/E4.svg deleted file mode 100644 index 56e004c0..00000000 --- a/src/assets/blocks/10x10x10palette/E4.svg +++ /dev/null @@ -1,12 +0,0 @@ - - -S - - - - - - - - - diff --git a/src/assets/blocks/10x10x10palette/E5.svg b/src/assets/blocks/10x10x10palette/E5.svg deleted file mode 100644 index 754da9bc..00000000 --- a/src/assets/blocks/10x10x10palette/E5.svg +++ /dev/null @@ -1,14 +0,0 @@ - -N - - - - - - - - - - - - diff --git a/src/assets/blocks/10x10x10palette/E6.svg b/src/assets/blocks/10x10x10palette/E6.svg deleted file mode 100644 index 7c569817..00000000 --- a/src/assets/blocks/10x10x10palette/E6.svg +++ /dev/null @@ -1,15 +0,0 @@ - - - - - - - - - - - -OMe - - - diff --git a/src/assets/blocks/10x10x10palette/E7.svg b/src/assets/blocks/10x10x10palette/E7.svg deleted file mode 100644 index f8df5516..00000000 --- a/src/assets/blocks/10x10x10palette/E7.svg +++ /dev/null @@ -1,15 +0,0 @@ - -N -N - - - - - - - - - - - - diff --git a/src/assets/blocks/10x10x10palette/E8.svg b/src/assets/blocks/10x10x10palette/E8.svg deleted file mode 100644 index 9927e047..00000000 --- a/src/assets/blocks/10x10x10palette/E8.svg +++ /dev/null @@ -1,17 +0,0 @@ - -N - - - - - - - - - - -NO -2 - - - diff --git a/src/assets/blocks/10x10x10palette/E9.svg b/src/assets/blocks/10x10x10palette/E9.svg deleted file mode 100644 index 9a862079..00000000 --- a/src/assets/blocks/10x10x10palette/E9.svg +++ /dev/null @@ -1,19 +0,0 @@ - - - - - - - - - - - - -O - - -Me - - - diff --git a/src/assets/blocks/10x10x10palette/M1.svg b/src/assets/blocks/10x10x10palette/M1.svg deleted file mode 100644 index 861e1457..00000000 --- a/src/assets/blocks/10x10x10palette/M1.svg +++ /dev/null @@ -1,15 +0,0 @@ - - - - - - - - - - - - - - - diff --git a/src/assets/blocks/10x10x10palette/M10.svg b/src/assets/blocks/10x10x10palette/M10.svg deleted file mode 100644 index 71d953b1..00000000 --- a/src/assets/blocks/10x10x10palette/M10.svg +++ /dev/null @@ -1,17 +0,0 @@ - - - - - - - - - - - - -F - - - - diff --git a/src/assets/blocks/10x10x10palette/M2.svg b/src/assets/blocks/10x10x10palette/M2.svg deleted file mode 100644 index fd847868..00000000 --- a/src/assets/blocks/10x10x10palette/M2.svg +++ /dev/null @@ -1,15 +0,0 @@ - - - - - - - - - - - - - - - diff --git a/src/assets/blocks/10x10x10palette/M3.svg b/src/assets/blocks/10x10x10palette/M3.svg deleted file mode 100644 index 2d1cd65d..00000000 --- a/src/assets/blocks/10x10x10palette/M3.svg +++ /dev/null @@ -1,29 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/src/assets/blocks/10x10x10palette/M4.svg b/src/assets/blocks/10x10x10palette/M4.svg deleted file mode 100644 index bf82b8d4..00000000 --- a/src/assets/blocks/10x10x10palette/M4.svg +++ /dev/null @@ -1,17 +0,0 @@ - - - - - - - - - - - - -OMe - - - - diff --git a/src/assets/blocks/10x10x10palette/M5.svg b/src/assets/blocks/10x10x10palette/M5.svg deleted file mode 100644 index b76869e8..00000000 --- a/src/assets/blocks/10x10x10palette/M5.svg +++ /dev/null @@ -1,22 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - diff --git a/src/assets/blocks/10x10x10palette/M6.svg b/src/assets/blocks/10x10x10palette/M6.svg deleted file mode 100644 index f5f69e0e..00000000 --- a/src/assets/blocks/10x10x10palette/M6.svg +++ /dev/null @@ -1,22 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - diff --git a/src/assets/blocks/10x10x10palette/M7.svg b/src/assets/blocks/10x10x10palette/M7.svg deleted file mode 100644 index 146594f1..00000000 --- a/src/assets/blocks/10x10x10palette/M7.svg +++ /dev/null @@ -1,18 +0,0 @@ - - - - - - - - - - - - - - - - - - diff --git a/src/assets/blocks/10x10x10palette/M8.svg b/src/assets/blocks/10x10x10palette/M8.svg deleted file mode 100644 index 8afd20fb..00000000 --- a/src/assets/blocks/10x10x10palette/M8.svg +++ /dev/null @@ -1,23 +0,0 @@ - - - - - - - - - - -N -S -N - - - - - - - - - - diff --git a/src/assets/blocks/10x10x10palette/M9.svg b/src/assets/blocks/10x10x10palette/M9.svg deleted file mode 100644 index 74491693..00000000 --- a/src/assets/blocks/10x10x10palette/M9.svg +++ /dev/null @@ -1,15 +0,0 @@ - - - - - - - - - - - - - - - diff --git a/src/assets/blocks/10x10x10palette/S1.svg b/src/assets/blocks/10x10x10palette/S1.svg deleted file mode 100644 index 3bf4e84d..00000000 --- a/src/assets/blocks/10x10x10palette/S1.svg +++ /dev/null @@ -1,25 +0,0 @@ - - - - - - - - - - -N - - - - - - - - - - - - - - diff --git a/src/assets/blocks/10x10x10palette/S10.svg b/src/assets/blocks/10x10x10palette/S10.svg deleted file mode 100644 index 730909b2..00000000 --- a/src/assets/blocks/10x10x10palette/S10.svg +++ /dev/null @@ -1,29 +0,0 @@ - - - - - - - - - - -N - - - - - - - - - - - -Ph -N -2 - - - - diff --git a/src/assets/blocks/10x10x10palette/S2.svg b/src/assets/blocks/10x10x10palette/S2.svg deleted file mode 100644 index 9b66bebf..00000000 --- a/src/assets/blocks/10x10x10palette/S2.svg +++ /dev/null @@ -1,29 +0,0 @@ - - - - - - - - - - -N - - - - - - - - - - - -MeO - -MeO - - - - diff --git a/src/assets/blocks/10x10x10palette/S3.svg b/src/assets/blocks/10x10x10palette/S3.svg deleted file mode 100644 index 9c5920b6..00000000 --- a/src/assets/blocks/10x10x10palette/S3.svg +++ /dev/null @@ -1,29 +0,0 @@ - - - - - - - - - - -N - - - - - - - - - - - -Me - -Me - - - - diff --git a/src/assets/blocks/10x10x10palette/S4.svg b/src/assets/blocks/10x10x10palette/S4.svg deleted file mode 100644 index ec9eea89..00000000 --- a/src/assets/blocks/10x10x10palette/S4.svg +++ /dev/null @@ -1,40 +0,0 @@ - - - - - - - - - - -N - - - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/src/assets/blocks/10x10x10palette/S5.svg b/src/assets/blocks/10x10x10palette/S5.svg deleted file mode 100644 index a4bc67e5..00000000 --- a/src/assets/blocks/10x10x10palette/S5.svg +++ /dev/null @@ -1,27 +0,0 @@ - - - - - - - - - - -N - - - - - - - - - - - -MeO - - - - diff --git a/src/assets/blocks/10x10x10palette/S6.svg b/src/assets/blocks/10x10x10palette/S6.svg deleted file mode 100644 index 33854971..00000000 --- a/src/assets/blocks/10x10x10palette/S6.svg +++ /dev/null @@ -1,32 +0,0 @@ - -N - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/src/assets/blocks/10x10x10palette/S7.svg b/src/assets/blocks/10x10x10palette/S7.svg deleted file mode 100644 index 8ada9852..00000000 --- a/src/assets/blocks/10x10x10palette/S7.svg +++ /dev/null @@ -1,26 +0,0 @@ - - - - - - - - - - -N - - - - - - - - - - - - - - - diff --git a/src/assets/blocks/10x10x10palette/S8.svg b/src/assets/blocks/10x10x10palette/S8.svg deleted file mode 100644 index 122d6af9..00000000 --- a/src/assets/blocks/10x10x10palette/S8.svg +++ /dev/null @@ -1,28 +0,0 @@ - -N - - - - - - - - - - - - - - - - - - - - -S - - - - - diff --git a/src/assets/blocks/10x10x10palette/S9.svg b/src/assets/blocks/10x10x10palette/S9.svg deleted file mode 100644 index ef917eee..00000000 --- a/src/assets/blocks/10x10x10palette/S9.svg +++ /dev/null @@ -1,28 +0,0 @@ - - - - - - - - - - -N - - - - - - - - - - - -O - - - - - diff --git a/src/assets/blocks/10x10x10palette/blocks.json b/src/assets/blocks/10x10x10palette/block_set.json similarity index 79% rename from src/assets/blocks/10x10x10palette/blocks.json rename to src/assets/blocks/10x10x10palette/block_set.json index 50c6ee0e..9af336ac 100644 --- a/src/assets/blocks/10x10x10palette/blocks.json +++ b/src/assets/blocks/10x10x10palette/block_set.json @@ -36,6 +36,11 @@ } ], "secondTierProperties": [ + { + "key": "smiles", + "label": "SMILES", + "displayStrategy": "default" + }, { "key": "molecularWeight", "label": "Molecular Weight", @@ -47,7 +52,7 @@ "index": 0, "id": 1, "label": "", - "svgUrl": "assets/blocks/10x10x10palette/S1.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/S1.svg", "properties": { "chemicalFormula": "C12H10N", "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1", @@ -59,7 +64,7 @@ "index": 0, "id": 2, "label": "", - "svgUrl": "assets/blocks/10x10x10palette/S2.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/S2.svg", "properties": { "chemicalFormula": "C14H14NO2", "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1", @@ -71,7 +76,7 @@ "index": 0, "id": 3, "label": "", - "svgUrl": "assets/blocks/10x10x10palette/S3.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/S3.svg", "properties": { "chemicalFormula": "C14H14N", "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1", @@ -83,7 +88,7 @@ "index": 0, "id": 4, "label": "", - "svgUrl": "assets/blocks/10x10x10palette/S4.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/S4.svg", "properties": { "chemicalFormula": "C20H12N", "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2", @@ -95,7 +100,7 @@ "index": 0, "id": 5, "label": "", - "svgUrl": "assets/blocks/10x10x10palette/S5.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/S5.svg", "properties": { "chemicalFormula": "C13H12NO", "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1", @@ -107,7 +112,7 @@ "index": 0, "id": 6, "label": "", - "svgUrl": "assets/blocks/10x10x10palette/S6.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/S6.svg", "properties": { "chemicalFormula": "C16H12N", "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1", @@ -119,7 +124,7 @@ "index": 0, "id": 7, "label": "", - "svgUrl": "assets/blocks/10x10x10palette/S7.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/S7.svg", "properties": { "chemicalFormula": "C12H8N", "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2", @@ -131,7 +136,7 @@ "index": 0, "id": 8, "label": "", - "svgUrl": "assets/blocks/10x10x10palette/S8.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/S8.svg", "properties": { "chemicalFormula": "C12H8NS", "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2", @@ -143,7 +148,7 @@ "index": 0, "id": 9, "label": "", - "svgUrl": "assets/blocks/10x10x10palette/S9.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/S9.svg", "properties": { "chemicalFormula": "C12H8NO", "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1", @@ -155,7 +160,7 @@ "index": 0, "id": 10, "label": "", - "svgUrl": "assets/blocks/10x10x10palette/S10.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/S10.svg", "properties": { "chemicalFormula": "C5H4Br2S", "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1", @@ -167,7 +172,7 @@ "index": 1, "id": 1, "label": "", - "svgUrl": "assets/blocks/10x10x10palette/M1.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/M1.svg", "properties": { "chemicalFormula": "C6H4", "smiles": "[C+]1=CC=[C-]C=C1", @@ -179,7 +184,7 @@ "index": 1, "id": 2, "label": "", - "svgUrl": "assets/blocks/10x10x10palette/M2.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/M2.svg", "properties": { "chemicalFormula": "C6H4", "smiles": "[C+]1=CC=CC=[C-]1", @@ -191,7 +196,7 @@ "index": 1, "id": 3, "label": "", - "svgUrl": "assets/blocks/10x10x10palette/M3.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/M3.svg", "properties": { "chemicalFormula": "C14H8", "smiles": "[C+]1=CC=CC=[C-]1", @@ -203,7 +208,7 @@ "index": 1, "id": 4, "label": "", - "svgUrl": "assets/blocks/10x10x10palette/M4.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/M4.svg", "properties": { "chemicalFormula": "C7H6O", "smiles": "COC1=C[C-]=C[C+]=C1", @@ -215,7 +220,7 @@ "index": 1, "id": 5, "label": "", - "svgUrl": "assets/blocks/10x10x10palette/M5.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/M5.svg", "properties": { "chemicalFormula": "C10H6", "smiles": "C12=CC=[C+]C=C1C=[C-]C=C2", @@ -227,7 +232,7 @@ "index": 1, "id": 6, "label": "", - "svgUrl": "assets/blocks/10x10x10palette/M6.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/M6.svg", "properties": { "chemicalFormula": "C10H6", "smiles": "C1(C=CC=C2)=C2[C+]=CC=[C-]1", @@ -239,7 +244,7 @@ "index": 1, "id": 7, "label": "", - "svgUrl": "assets/blocks/10x10x10palette/M7.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/M7.svg", "properties": { "chemicalFormula": "C8H6", "smiles": "[CH-]=CC1=CC=[C+]C=C1", @@ -251,7 +256,7 @@ "index": 1, "id": 8, "label": "", - "svgUrl": "assets/blocks/10x10x10palette/M8.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/M8.svg", "properties": { "chemicalFormula": "C6H2N2S", "smiles": "C12=NSN=C1[C+]=CC=[C-]2", @@ -263,7 +268,7 @@ "index": 1, "id": 9, "label": "", - "svgUrl": "assets/blocks/10x10x10palette/M9.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/M9.svg", "properties": { "chemicalFormula": "C6H4", "smiles": "[C+]1=CC=C[C-]=C1", @@ -275,7 +280,7 @@ "index": 1, "id": 10, "label": "", - "svgUrl": "assets/blocks/10x10x10palette/M10.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/M10.svg", "properties": { "chemicalFormula": "C6H3F", "smiles": "FC1=C[C-]=C[C+]=C1", @@ -287,7 +292,7 @@ "index": 2, "id": 1, "label": "", - "svgUrl": "assets/blocks/10x10x10palette/E1.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/E1.svg", "properties": { "chemicalFormula": "C6H4NO2", "smiles": "O=[N+](C1=CC=[C+]C=C1)[O-]", @@ -299,7 +304,7 @@ "index": 2, "id": 2, "label": "", - "svgUrl": "assets/blocks/10x10x10palette/E2.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/E2.svg", "properties": { "chemicalFormula": "C8H6N", "smiles": "C12=CC=[C+]C=C1C=CN2", @@ -311,7 +316,7 @@ "index": 2, "id": 3, "label": "", - "svgUrl": "assets/blocks/10x10x10palette/E3.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/E3.svg", "properties": { "chemicalFormula": "C7H4N", "smiles": "N#CC1=CC=[C+]C=C1", @@ -323,7 +328,7 @@ "index": 2, "id": 4, "label": "", - "svgUrl": "assets/blocks/10x10x10palette/E4.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/E4.svg", "properties": { "chemicalFormula": "C4H3S", "smiles": "[C+]1=CSC=C1", @@ -335,7 +340,7 @@ "index": 2, "id": 5, "label": "", - "svgUrl": "assets/blocks/10x10x10palette/E5.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/E5.svg", "properties": { "chemicalFormula": "C5H4N", "smiles": "[C+]1=NC=CC=C1", @@ -347,7 +352,7 @@ "index": 2, "id": 6, "label": "", - "svgUrl": "assets/blocks/10x10x10palette/E6.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/E6.svg", "properties": { "chemicalFormula": "C7H7O", "smiles": "COC1=CC=[C+]C=C1", @@ -359,7 +364,7 @@ "index": 2, "id": 7, "label": "", - "svgUrl": "assets/blocks/10x10x10palette/E7.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/E7.svg", "properties": { "chemicalFormula": "C4H3N2", "smiles": "[C+]1=NC=CN=C1", @@ -371,7 +376,7 @@ "index": 2, "id": 8, "label": "", - "svgUrl": "assets/blocks/10x10x10palette/E8.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/E8.svg", "properties": { "chemicalFormula": "C5H3N2O2", "smiles": "O=[N+](C1=CN=[C+]C=C1)[O-]", @@ -383,7 +388,7 @@ "index": 2, "id": 9, "label": "", - "svgUrl": "assets/blocks/10x10x10palette/E9.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/E9.svg", "properties": { "chemicalFormula": "C8H7O", "smiles": "O=C(C)C1=CC=[C+]C=C1", @@ -395,7 +400,7 @@ "index": 2, "id": 10, "label": "", - "svgUrl": "assets/blocks/10x10x10palette/E10.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/E10.svg", "properties": { "chemicalFormula": "C7H7", "smiles": "CC1=CC=[C+]C=C1", diff --git a/src/assets/blocks/10x10x10palette/data.json b/src/assets/blocks/10x10x10palette/data.json index 0b0d4c81..486fba6a 100644 --- a/src/assets/blocks/10x10x10palette/data.json +++ b/src/assets/blocks/10x10x10palette/data.json @@ -23,8 +23,8 @@ "key": "molecularWeight", "label": "Molecular Weight", "displayStrategy": "default", - "min": 320.4, - "max": 571.6 + "min": 320.395, + "max": 529.5850000000004 } ], "firstTierProperties": [ @@ -40,6 +40,11 @@ } ], "secondTierProperties": [ + { + "key": "smiles", + "label": "SMILES", + "displayStrategy": "default" + }, { "key": "molecularWeight", "label": "Molecular Weight", @@ -51,70 +56,70 @@ { "index": 0, "id": 1, - "svgUrl": "assets/blocks/10x10x10palette/S1.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/S1.svg", "width": 124, "height": 159 }, { "index": 0, "id": 2, - "svgUrl": "assets/blocks/10x10x10palette/S2.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/S2.svg", "width": 162, "height": 225 }, { "index": 0, "id": 3, - "svgUrl": "assets/blocks/10x10x10palette/S3.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/S3.svg", "width": 148, "height": 225 }, { "index": 0, "id": 4, - "svgUrl": "assets/blocks/10x10x10palette/S4.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/S4.svg", "width": 184, "height": 172 }, { "index": 0, "id": 5, - "svgUrl": "assets/blocks/10x10x10palette/S5.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/S5.svg", "width": 159, "height": 193 }, { "index": 0, "id": 6, - "svgUrl": "assets/blocks/10x10x10palette/S6.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/S6.svg", "width": 170, "height": 185 }, { "index": 0, "id": 7, - "svgUrl": "assets/blocks/10x10x10palette/S7.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/S7.svg", "width": 135, "height": 151 }, { "index": 0, "id": 8, - "svgUrl": "assets/blocks/10x10x10palette/S8.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/S8.svg", "width": 135, "height": 160 }, { "index": 0, "id": 9, - "svgUrl": "assets/blocks/10x10x10palette/S9.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/S9.svg", "width": 133, "height": 160 }, { "index": 0, "id": 10, - "svgUrl": "assets/blocks/10x10x10palette/S10.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/S10.svg", "width": 153, "height": 197 } @@ -123,70 +128,70 @@ { "index": 1, "id": 1, - "svgUrl": "assets/blocks/10x10x10palette/M1.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/M1.svg", "width": 144, "height": 102 }, { "index": 1, "id": 2, - "svgUrl": "assets/blocks/10x10x10palette/M2.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/M2.svg", "width": 102, "height": 114 }, { "index": 1, "id": 3, - "svgUrl": "assets/blocks/10x10x10palette/M3.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/M3.svg", "width": 145, "height": 154 }, { "index": 1, "id": 4, - "svgUrl": "assets/blocks/10x10x10palette/M4.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/M4.svg", "width": 145, "height": 121 }, { "index": 1, "id": 5, - "svgUrl": "assets/blocks/10x10x10palette/M5.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/M5.svg", "width": 195, "height": 85 }, { "index": 1, "id": 6, - "svgUrl": "assets/blocks/10x10x10palette/M6.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/M6.svg", "width": 151, "height": 130 }, { "index": 1, "id": 7, - "svgUrl": "assets/blocks/10x10x10palette/M7.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/M7.svg", "width": 195, "height": 102 }, { "index": 1, "id": 8, - "svgUrl": "assets/blocks/10x10x10palette/M8.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/M8.svg", "width": 145, "height": 125 }, { "index": 1, "id": 9, - "svgUrl": "assets/blocks/10x10x10palette/M9.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/M9.svg", "width": 145, "height": 85 }, { "index": 1, "id": 10, - "svgUrl": "assets/blocks/10x10x10palette/M10.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/M10.svg", "width": 145, "height": 121 } @@ -195,70 +200,70 @@ { "index": 2, "id": 1, - "svgUrl": "assets/blocks/10x10x10palette/E1.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/E1.svg", "width": 163, "height": 100 }, { "index": 2, "id": 2, - "svgUrl": "assets/blocks/10x10x10palette/E2.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/E2.svg", "width": 156, "height": 108 }, { "index": 2, "id": 3, - "svgUrl": "assets/blocks/10x10x10palette/E3.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/E3.svg", "width": 154, "height": 97 }, { "index": 2, "id": 4, - "svgUrl": "assets/blocks/10x10x10palette/E4.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/E4.svg", "width": 106, "height": 89 }, { "index": 2, "id": 5, - "svgUrl": "assets/blocks/10x10x10palette/E5.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/E5.svg", "width": 107, "height": 89 }, { "index": 2, "id": 6, - "svgUrl": "assets/blocks/10x10x10palette/E6.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/E6.svg", "width": 170, "height": 100 }, { "index": 2, "id": 7, - "svgUrl": "assets/blocks/10x10x10palette/E7.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/E7.svg", "width": 117, "height": 92 }, { "index": 2, "id": 8, - "svgUrl": "assets/blocks/10x10x10palette/E8.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/E8.svg", "width": 166, "height": 98 }, { "index": 2, "id": 9, - "svgUrl": "assets/blocks/10x10x10palette/E9.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/E9.svg", "width": 180, "height": 124 }, { "index": 2, "id": 10, - "svgUrl": "assets/blocks/10x10x10palette/E10.svg", + "svgUrl": "assets/blocks/10x10x10palette/block_svg/E10.svg", "width": 152, "height": 97 } @@ -270,9317 +275,9317 @@ "chemicalFormula": "", "smiles": "", "lambdaMaxShift": 0, - "molecularWeight": 0 + "molecularWeight": 0.0 }, "0:0:1": { "key": "0:0:1", "chemicalFormula": "C6H4NO2", - "smiles": "O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])C1=CC=[C+]C=C1", "lambdaMaxShift": 105, - "molecularWeight": 122.1 + "molecularWeight": 122.10299999999997 }, "0:0:2": { "key": "0:0:2", "chemicalFormula": "C8H6N", - "smiles": "C12=CC=[C+]C=C1C=CN2", + "smiles": "[C+]1=CC=c2[nH]ccc2=C1", "lambdaMaxShift": 50, - "molecularWeight": 116.1 + "molecularWeight": 116.14299999999999 }, "0:0:3": { "key": "0:0:3", "chemicalFormula": "C7H4N", "smiles": "N#CC1=CC=[C+]C=C1", "lambdaMaxShift": 75, - "molecularWeight": 102.1 + "molecularWeight": 102.11599999999997 }, "0:0:4": { "key": "0:0:4", "chemicalFormula": "C4H3S", "smiles": "[C+]1=CSC=C1", "lambdaMaxShift": 30, - "molecularWeight": 83.1 + "molecularWeight": 83.13499999999998 }, "0:0:5": { "key": "0:0:5", "chemicalFormula": "C5H4N", "smiles": "[C+]1=NC=CC=C1", "lambdaMaxShift": 60, - "molecularWeight": 78.1 + "molecularWeight": 78.094 }, "0:0:6": { "key": "0:0:6", "chemicalFormula": "C7H7O", "smiles": "COC1=CC=[C+]C=C1", "lambdaMaxShift": 0, - "molecularWeight": 107.1 + "molecularWeight": 107.13199999999998 }, "0:0:7": { "key": "0:0:7", "chemicalFormula": "C4H3N2", "smiles": "[C+]1=NC=CN=C1", "lambdaMaxShift": 75, - "molecularWeight": 79.1 + "molecularWeight": 79.082 }, "0:0:8": { "key": "0:0:8", "chemicalFormula": "C5H3N2O2", - "smiles": "O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])C1=CN=[C+]C=C1", "lambdaMaxShift": 120, - "molecularWeight": 123.1 + "molecularWeight": 123.09099999999997 }, "0:0:9": { "key": "0:0:9", "chemicalFormula": "C8H7O", - "smiles": "O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)C1=CC=[C+]C=C1", "lambdaMaxShift": 80, - "molecularWeight": 119.1 + "molecularWeight": 119.14299999999996 }, "0:0:10": { "key": "0:0:10", "chemicalFormula": "C7H7", "smiles": "CC1=CC=[C+]C=C1", "lambdaMaxShift": 10, - "molecularWeight": 91.1 + "molecularWeight": 91.133 }, "0:1:0": { "key": "0:1:0", "chemicalFormula": "C6H4", "smiles": "[C+]1=CC=[C-]C=C1", "lambdaMaxShift": 50, - "molecularWeight": 76.1 + "molecularWeight": 76.098 }, "0:1:1": { "key": "0:1:1", - "chemicalFormula": "C12H8NO2", - "smiles": "[C+]1=CC=[C-]C=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 155, - "molecularWeight": 198.2 + "molecularWeight": 198.20100000000002 }, "0:1:2": { "key": "0:1:2", - "chemicalFormula": "C14H10N", - "smiles": "[C+]1=CC=[C-]C=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 100, - "molecularWeight": 192.2 + "molecularWeight": 192.241 }, "0:1:3": { "key": "0:1:3", - "chemicalFormula": "C13H8N", - "smiles": "[C+]1=CC=[C-]C=C1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 125, - "molecularWeight": 178.2 + "molecularWeight": 178.214 }, "0:1:4": { "key": "0:1:4", - "chemicalFormula": "C10H7S", - "smiles": "[C+]1=CC=[C-]C=C1[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 80, - "molecularWeight": 159.2 + "molecularWeight": 159.233 }, "0:1:5": { "key": "0:1:5", - "chemicalFormula": "C11H8N", - "smiles": "[C+]1=CC=[C-]C=C1[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 110, - "molecularWeight": 154.2 + "molecularWeight": 154.192 }, "0:1:6": { "key": "0:1:6", - "chemicalFormula": "C13H11O", - "smiles": "[C+]1=CC=[C-]C=C1COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 50, - "molecularWeight": 183.2 + "molecularWeight": 183.23000000000002 }, "0:1:7": { "key": "0:1:7", - "chemicalFormula": "C10H7N2", - "smiles": "[C+]1=CC=[C-]C=C1[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 125, - "molecularWeight": 155.2 + "molecularWeight": 155.18 }, "0:1:8": { "key": "0:1:8", - "chemicalFormula": "C11H7N2O2", - "smiles": "[C+]1=CC=[C-]C=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 170, - "molecularWeight": 199.2 + "molecularWeight": 199.18900000000002 }, "0:1:9": { "key": "0:1:9", - "chemicalFormula": "C14H11O", - "smiles": "[C+]1=CC=[C-]C=C1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 130, - "molecularWeight": 195.2 + "molecularWeight": 195.241 }, "0:1:10": { "key": "0:1:10", - "chemicalFormula": "C13H11", - "smiles": "[C+]1=CC=[C-]C=C1CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 60, - "molecularWeight": 167.2 + "molecularWeight": 167.231 }, "0:2:0": { "key": "0:2:0", "chemicalFormula": "C6H4", "smiles": "[C+]1=CC=CC=[C-]1", "lambdaMaxShift": 20, - "molecularWeight": 76.1 + "molecularWeight": 76.098 }, "0:2:1": { "key": "0:2:1", - "chemicalFormula": "C12H8NO2", - "smiles": "[C+]1=CC=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 125, - "molecularWeight": 198.2 + "molecularWeight": 198.20100000000002 }, "0:2:2": { "key": "0:2:2", - "chemicalFormula": "C14H10N", - "smiles": "[C+]1=CC=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 70, - "molecularWeight": 192.2 + "molecularWeight": 192.241 }, "0:2:3": { "key": "0:2:3", - "chemicalFormula": "C13H8N", - "smiles": "[C+]1=CC=CC=[C-]1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 95, - "molecularWeight": 178.2 + "molecularWeight": 178.214 }, "0:2:4": { "key": "0:2:4", - "chemicalFormula": "C10H7S", - "smiles": "[C+]1=CC=CC=[C-]1[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 50, - "molecularWeight": 159.2 + "molecularWeight": 159.233 }, "0:2:5": { "key": "0:2:5", - "chemicalFormula": "C11H8N", - "smiles": "[C+]1=CC=CC=[C-]1[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 80, - "molecularWeight": 154.2 + "molecularWeight": 154.192 }, "0:2:6": { "key": "0:2:6", - "chemicalFormula": "C13H11O", - "smiles": "[C+]1=CC=CC=[C-]1COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 20, - "molecularWeight": 183.2 + "molecularWeight": 183.23000000000002 }, "0:2:7": { "key": "0:2:7", - "chemicalFormula": "C10H7N2", - "smiles": "[C+]1=CC=CC=[C-]1[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 95, - "molecularWeight": 155.2 + "molecularWeight": 155.18 }, "0:2:8": { "key": "0:2:8", - "chemicalFormula": "C11H7N2O2", - "smiles": "[C+]1=CC=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 140, - "molecularWeight": 199.2 + "molecularWeight": 199.18900000000002 }, "0:2:9": { "key": "0:2:9", - "chemicalFormula": "C14H11O", - "smiles": "[C+]1=CC=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 100, - "molecularWeight": 195.2 + "molecularWeight": 195.241 }, "0:2:10": { "key": "0:2:10", - "chemicalFormula": "C13H11", - "smiles": "[C+]1=CC=CC=[C-]1CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 30, - "molecularWeight": 167.2 + "molecularWeight": 167.231 }, "0:3:0": { "key": "0:3:0", - "chemicalFormula": "C14H8", + "chemicalFormula": "C6H4", "smiles": "[C+]1=CC=CC=[C-]1", "lambdaMaxShift": 110, - "molecularWeight": 176.2 + "molecularWeight": 76.098 }, "0:3:1": { "key": "0:3:1", - "chemicalFormula": "C20H12NO2", - "smiles": "[C+]1=CC=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 215, - "molecularWeight": 298.29999999999995 + "molecularWeight": 198.20100000000002 }, "0:3:2": { "key": "0:3:2", - "chemicalFormula": "C22H14N", - "smiles": "[C+]1=CC=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 160, - "molecularWeight": 292.29999999999995 + "molecularWeight": 192.241 }, "0:3:3": { "key": "0:3:3", - "chemicalFormula": "C21H12N", - "smiles": "[C+]1=CC=CC=[C-]1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 185, - "molecularWeight": 278.29999999999995 + "molecularWeight": 178.214 }, "0:3:4": { "key": "0:3:4", - "chemicalFormula": "C18H11S", - "smiles": "[C+]1=CC=CC=[C-]1[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 140, - "molecularWeight": 259.29999999999995 + "molecularWeight": 159.233 }, "0:3:5": { "key": "0:3:5", - "chemicalFormula": "C19H12N", - "smiles": "[C+]1=CC=CC=[C-]1[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 170, - "molecularWeight": 254.29999999999998 + "molecularWeight": 154.192 }, "0:3:6": { "key": "0:3:6", - "chemicalFormula": "C21H15O", - "smiles": "[C+]1=CC=CC=[C-]1COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 110, - "molecularWeight": 283.29999999999995 + "molecularWeight": 183.23000000000002 }, "0:3:7": { "key": "0:3:7", - "chemicalFormula": "C18H11N2", - "smiles": "[C+]1=CC=CC=[C-]1[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 185, - "molecularWeight": 255.29999999999998 + "molecularWeight": 155.18 }, "0:3:8": { "key": "0:3:8", - "chemicalFormula": "C19H11N2O2", - "smiles": "[C+]1=CC=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 230, - "molecularWeight": 299.29999999999995 + "molecularWeight": 199.18900000000002 }, "0:3:9": { "key": "0:3:9", - "chemicalFormula": "C22H15O", - "smiles": "[C+]1=CC=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 190, - "molecularWeight": 295.29999999999995 + "molecularWeight": 195.241 }, "0:3:10": { "key": "0:3:10", - "chemicalFormula": "C21H15", - "smiles": "[C+]1=CC=CC=[C-]1CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 120, - "molecularWeight": 267.29999999999995 + "molecularWeight": 167.231 }, "0:4:0": { "key": "0:4:0", "chemicalFormula": "C7H6O", "smiles": "COC1=C[C-]=C[C+]=C1", "lambdaMaxShift": 20, - "molecularWeight": 106.1 + "molecularWeight": 106.12399999999998 }, "0:4:1": { "key": "0:4:1", - "chemicalFormula": "C13H10NO3", - "smiles": "COC1=C[C-]=C[C+]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 125, - "molecularWeight": 228.2 + "molecularWeight": 228.22699999999998 }, "0:4:2": { "key": "0:4:2", - "chemicalFormula": "C15H12NO", - "smiles": "COC1=C[C-]=C[C+]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 70, - "molecularWeight": 222.2 + "molecularWeight": 222.26700000000002 }, "0:4:3": { "key": "0:4:3", - "chemicalFormula": "C14H10NO", - "smiles": "COC1=C[C-]=C[C+]=C1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 95, - "molecularWeight": 208.2 + "molecularWeight": 208.24 }, "0:4:4": { "key": "0:4:4", - "chemicalFormula": "C11H9OS", - "smiles": "COC1=C[C-]=C[C+]=C1[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 50, - "molecularWeight": 189.2 + "molecularWeight": 189.25900000000001 }, "0:4:5": { "key": "0:4:5", - "chemicalFormula": "C12H10NO", - "smiles": "COC1=C[C-]=C[C+]=C1[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 80, - "molecularWeight": 184.2 + "molecularWeight": 184.218 }, "0:4:6": { "key": "0:4:6", - "chemicalFormula": "C14H13O2", - "smiles": "COC1=C[C-]=C[C+]=C1COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 20, - "molecularWeight": 213.2 + "molecularWeight": 213.256 }, "0:4:7": { "key": "0:4:7", - "chemicalFormula": "C11H9N2O", - "smiles": "COC1=C[C-]=C[C+]=C1[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 95, - "molecularWeight": 185.2 + "molecularWeight": 185.206 }, "0:4:8": { "key": "0:4:8", - "chemicalFormula": "C12H9N2O3", - "smiles": "COC1=C[C-]=C[C+]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 140, - "molecularWeight": 229.2 + "molecularWeight": 229.21499999999997 }, "0:4:9": { "key": "0:4:9", - "chemicalFormula": "C15H13O2", - "smiles": "COC1=C[C-]=C[C+]=C1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 100, - "molecularWeight": 225.2 + "molecularWeight": 225.267 }, "0:4:10": { "key": "0:4:10", - "chemicalFormula": "C14H13O", - "smiles": "COC1=C[C-]=C[C+]=C1CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 30, - "molecularWeight": 197.2 + "molecularWeight": 197.257 }, "0:5:0": { "key": "0:5:0", "chemicalFormula": "C10H6", - "smiles": "C12=CC=[C+]C=C1C=[C-]C=C2", + "smiles": "[C+]1=CC=c2cc[c-]cc2=C1", "lambdaMaxShift": 25, - "molecularWeight": 126.2 + "molecularWeight": 126.15799999999997 }, "0:5:1": { "key": "0:5:1", - "chemicalFormula": "C16H10NO2", - "smiles": "C12=CC=[C+]C=C1C=[C-]C=C2O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 130, - "molecularWeight": 248.3 + "molecularWeight": 248.261 }, "0:5:2": { "key": "0:5:2", - "chemicalFormula": "C18H12N", - "smiles": "C12=CC=[C+]C=C1C=[C-]C=C2C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 75, - "molecularWeight": 242.3 + "molecularWeight": 242.30100000000002 }, "0:5:3": { "key": "0:5:3", - "chemicalFormula": "C17H10N", - "smiles": "C12=CC=[C+]C=C1C=[C-]C=C2N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 100, - "molecularWeight": 228.3 + "molecularWeight": 228.27399999999997 }, "0:5:4": { "key": "0:5:4", - "chemicalFormula": "C14H9S", - "smiles": "C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 55, - "molecularWeight": 209.3 + "molecularWeight": 209.293 }, "0:5:5": { "key": "0:5:5", - "chemicalFormula": "C15H10N", - "smiles": "C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 85, - "molecularWeight": 204.3 + "molecularWeight": 204.252 }, "0:5:6": { "key": "0:5:6", - "chemicalFormula": "C17H13O", - "smiles": "C12=CC=[C+]C=C1C=[C-]C=C2COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 25, - "molecularWeight": 233.3 + "molecularWeight": 233.29 }, "0:5:7": { "key": "0:5:7", - "chemicalFormula": "C14H9N2", - "smiles": "C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 100, - "molecularWeight": 205.3 + "molecularWeight": 205.24 }, "0:5:8": { "key": "0:5:8", - "chemicalFormula": "C15H9N2O2", - "smiles": "C12=CC=[C+]C=C1C=[C-]C=C2O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 145, - "molecularWeight": 249.3 + "molecularWeight": 249.249 }, "0:5:9": { "key": "0:5:9", - "chemicalFormula": "C18H13O", - "smiles": "C12=CC=[C+]C=C1C=[C-]C=C2O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 105, - "molecularWeight": 245.3 + "molecularWeight": 245.301 }, "0:5:10": { "key": "0:5:10", - "chemicalFormula": "C17H13", - "smiles": "C12=CC=[C+]C=C1C=[C-]C=C2CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 35, - "molecularWeight": 217.3 + "molecularWeight": 217.291 }, "0:6:0": { "key": "0:6:0", "chemicalFormula": "C10H6", - "smiles": "C1(C=CC=C2)=C2[C+]=CC=[C-]1", + "smiles": "[C+]1=CC=[C-]c2ccccc21", "lambdaMaxShift": 80, - "molecularWeight": 126.2 + "molecularWeight": 126.15799999999997 }, "0:6:1": { "key": "0:6:1", - "chemicalFormula": "C16H10NO2", - "smiles": "C1(C=CC=C2)=C2[C+]=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 185, - "molecularWeight": 248.3 + "molecularWeight": 248.261 }, "0:6:2": { "key": "0:6:2", - "chemicalFormula": "C18H12N", - "smiles": "C1(C=CC=C2)=C2[C+]=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 130, - "molecularWeight": 242.3 + "molecularWeight": 242.30100000000002 }, "0:6:3": { "key": "0:6:3", - "chemicalFormula": "C17H10N", - "smiles": "C1(C=CC=C2)=C2[C+]=CC=[C-]1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 155, - "molecularWeight": 228.3 + "molecularWeight": 228.27399999999997 }, "0:6:4": { "key": "0:6:4", - "chemicalFormula": "C14H9S", - "smiles": "C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 110, - "molecularWeight": 209.3 + "molecularWeight": 209.293 }, "0:6:5": { "key": "0:6:5", - "chemicalFormula": "C15H10N", - "smiles": "C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 140, - "molecularWeight": 204.3 + "molecularWeight": 204.252 }, "0:6:6": { "key": "0:6:6", - "chemicalFormula": "C17H13O", - "smiles": "C1(C=CC=C2)=C2[C+]=CC=[C-]1COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 80, - "molecularWeight": 233.3 + "molecularWeight": 233.29 }, "0:6:7": { "key": "0:6:7", - "chemicalFormula": "C14H9N2", - "smiles": "C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 155, - "molecularWeight": 205.3 + "molecularWeight": 205.24 }, "0:6:8": { "key": "0:6:8", - "chemicalFormula": "C15H9N2O2", - "smiles": "C1(C=CC=C2)=C2[C+]=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 200, - "molecularWeight": 249.3 + "molecularWeight": 249.249 }, "0:6:9": { "key": "0:6:9", - "chemicalFormula": "C18H13O", - "smiles": "C1(C=CC=C2)=C2[C+]=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 160, - "molecularWeight": 245.3 + "molecularWeight": 245.301 }, "0:6:10": { "key": "0:6:10", - "chemicalFormula": "C17H13", - "smiles": "C1(C=CC=C2)=C2[C+]=CC=[C-]1CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 90, - "molecularWeight": 217.3 + "molecularWeight": 217.291 }, "0:7:0": { "key": "0:7:0", "chemicalFormula": "C8H6", "smiles": "[CH-]=CC1=CC=[C+]C=C1", "lambdaMaxShift": 70, - "molecularWeight": 102.1 + "molecularWeight": 102.13599999999997 }, "0:7:1": { "key": "0:7:1", - "chemicalFormula": "C14H10NO2", - "smiles": "[CH-]=CC1=CC=[C+]C=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 175, - "molecularWeight": 224.2 + "molecularWeight": 224.23899999999998 }, "0:7:2": { "key": "0:7:2", - "chemicalFormula": "C16H12N", - "smiles": "[CH-]=CC1=CC=[C+]C=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 120, - "molecularWeight": 218.2 + "molecularWeight": 218.279 }, "0:7:3": { "key": "0:7:3", - "chemicalFormula": "C15H10N", - "smiles": "[CH-]=CC1=CC=[C+]C=C1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 145, - "molecularWeight": 204.2 + "molecularWeight": 204.25199999999998 }, "0:7:4": { "key": "0:7:4", - "chemicalFormula": "C12H9S", - "smiles": "[CH-]=CC1=CC=[C+]C=C1[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 100, - "molecularWeight": 185.2 + "molecularWeight": 185.27099999999996 }, "0:7:5": { "key": "0:7:5", - "chemicalFormula": "C13H10N", - "smiles": "[CH-]=CC1=CC=[C+]C=C1[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 130, - "molecularWeight": 180.2 + "molecularWeight": 180.23 }, "0:7:6": { "key": "0:7:6", - "chemicalFormula": "C15H13O", - "smiles": "[CH-]=CC1=CC=[C+]C=C1COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 70, - "molecularWeight": 209.2 + "molecularWeight": 209.26799999999997 }, "0:7:7": { "key": "0:7:7", - "chemicalFormula": "C12H9N2", - "smiles": "[CH-]=CC1=CC=[C+]C=C1[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 145, - "molecularWeight": 181.2 + "molecularWeight": 181.218 }, "0:7:8": { "key": "0:7:8", - "chemicalFormula": "C13H9N2O2", - "smiles": "[CH-]=CC1=CC=[C+]C=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 190, - "molecularWeight": 225.2 + "molecularWeight": 225.22699999999998 }, "0:7:9": { "key": "0:7:9", - "chemicalFormula": "C16H13O", - "smiles": "[CH-]=CC1=CC=[C+]C=C1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 150, - "molecularWeight": 221.2 + "molecularWeight": 221.27899999999997 }, "0:7:10": { "key": "0:7:10", - "chemicalFormula": "C15H13", - "smiles": "[CH-]=CC1=CC=[C+]C=C1CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 80, - "molecularWeight": 193.2 + "molecularWeight": 193.26899999999998 }, "0:8:0": { "key": "0:8:0", "chemicalFormula": "C6H2N2S", - "smiles": "C12=NSN=C1[C+]=CC=[C-]2", + "smiles": "[C+]1=CC=[C-]c2nsnc21", "lambdaMaxShift": 120, - "molecularWeight": 134.2 + "molecularWeight": 134.16299999999998 }, "0:8:1": { "key": "0:8:1", - "chemicalFormula": "C12H6N3O2S", - "smiles": "C12=NSN=C1[C+]=CC=[C-]2O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 225, - "molecularWeight": 256.29999999999995 + "molecularWeight": 256.266 }, "0:8:2": { "key": "0:8:2", - "chemicalFormula": "C14H8N3S", - "smiles": "C12=NSN=C1[C+]=CC=[C-]2C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 170, - "molecularWeight": 250.29999999999998 + "molecularWeight": 250.306 }, "0:8:3": { "key": "0:8:3", - "chemicalFormula": "C13H6N3S", - "smiles": "C12=NSN=C1[C+]=CC=[C-]2N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 195, - "molecularWeight": 236.29999999999998 + "molecularWeight": 236.279 }, "0:8:4": { "key": "0:8:4", - "chemicalFormula": "C10H5N2S2", - "smiles": "C12=NSN=C1[C+]=CC=[C-]2[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 150, - "molecularWeight": 217.29999999999998 + "molecularWeight": 217.298 }, "0:8:5": { "key": "0:8:5", - "chemicalFormula": "C11H6N3S", - "smiles": "C12=NSN=C1[C+]=CC=[C-]2[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 180, - "molecularWeight": 212.29999999999998 + "molecularWeight": 212.257 }, "0:8:6": { "key": "0:8:6", - "chemicalFormula": "C13H9N2OS", - "smiles": "C12=NSN=C1[C+]=CC=[C-]2COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 120, - "molecularWeight": 241.29999999999998 + "molecularWeight": 241.295 }, "0:8:7": { "key": "0:8:7", - "chemicalFormula": "C10H5N4S", - "smiles": "C12=NSN=C1[C+]=CC=[C-]2[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 195, - "molecularWeight": 213.29999999999998 + "molecularWeight": 213.245 }, "0:8:8": { "key": "0:8:8", - "chemicalFormula": "C11H5N4O2S", - "smiles": "C12=NSN=C1[C+]=CC=[C-]2O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 240, - "molecularWeight": 257.29999999999995 + "molecularWeight": 257.254 }, "0:8:9": { "key": "0:8:9", - "chemicalFormula": "C14H9N2OS", - "smiles": "C12=NSN=C1[C+]=CC=[C-]2O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 200, - "molecularWeight": 253.29999999999998 + "molecularWeight": 253.30599999999998 }, "0:8:10": { "key": "0:8:10", - "chemicalFormula": "C13H9N2S", - "smiles": "C12=NSN=C1[C+]=CC=[C-]2CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 130, - "molecularWeight": 225.29999999999998 + "molecularWeight": 225.296 }, "0:9:0": { "key": "0:9:0", "chemicalFormula": "C6H4", "smiles": "[C+]1=CC=C[C-]=C1", "lambdaMaxShift": 10, - "molecularWeight": 76.1 + "molecularWeight": 76.098 }, "0:9:1": { "key": "0:9:1", - "chemicalFormula": "C12H8NO2", - "smiles": "[C+]1=CC=C[C-]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 115, - "molecularWeight": 198.2 + "molecularWeight": 198.20100000000002 }, "0:9:2": { "key": "0:9:2", - "chemicalFormula": "C14H10N", - "smiles": "[C+]1=CC=C[C-]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 60, - "molecularWeight": 192.2 + "molecularWeight": 192.241 }, "0:9:3": { "key": "0:9:3", - "chemicalFormula": "C13H8N", - "smiles": "[C+]1=CC=C[C-]=C1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 85, - "molecularWeight": 178.2 + "molecularWeight": 178.214 }, "0:9:4": { "key": "0:9:4", - "chemicalFormula": "C10H7S", - "smiles": "[C+]1=CC=C[C-]=C1[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 40, - "molecularWeight": 159.2 + "molecularWeight": 159.233 }, "0:9:5": { "key": "0:9:5", - "chemicalFormula": "C11H8N", - "smiles": "[C+]1=CC=C[C-]=C1[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 70, - "molecularWeight": 154.2 + "molecularWeight": 154.192 }, "0:9:6": { "key": "0:9:6", - "chemicalFormula": "C13H11O", - "smiles": "[C+]1=CC=C[C-]=C1COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 10, - "molecularWeight": 183.2 + "molecularWeight": 183.23000000000002 }, "0:9:7": { "key": "0:9:7", - "chemicalFormula": "C10H7N2", - "smiles": "[C+]1=CC=C[C-]=C1[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 85, - "molecularWeight": 155.2 + "molecularWeight": 155.18 }, "0:9:8": { "key": "0:9:8", - "chemicalFormula": "C11H7N2O2", - "smiles": "[C+]1=CC=C[C-]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 130, - "molecularWeight": 199.2 + "molecularWeight": 199.18900000000002 }, "0:9:9": { "key": "0:9:9", - "chemicalFormula": "C14H11O", - "smiles": "[C+]1=CC=C[C-]=C1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 90, - "molecularWeight": 195.2 + "molecularWeight": 195.241 }, "0:9:10": { "key": "0:9:10", - "chemicalFormula": "C13H11", - "smiles": "[C+]1=CC=C[C-]=C1CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 20, - "molecularWeight": 167.2 + "molecularWeight": 167.231 }, "0:10:0": { "key": "0:10:0", "chemicalFormula": "C6H3F", "smiles": "FC1=C[C-]=C[C+]=C1", "lambdaMaxShift": 0, - "molecularWeight": 94.1 + "molecularWeight": 94.08799999999998 }, "0:10:1": { "key": "0:10:1", - "chemicalFormula": "C12H7FNO2", - "smiles": "FC1=C[C-]=C[C+]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 105, - "molecularWeight": 216.2 + "molecularWeight": 216.191 }, "0:10:2": { "key": "0:10:2", - "chemicalFormula": "C14H9FN", - "smiles": "FC1=C[C-]=C[C+]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 50, - "molecularWeight": 210.2 + "molecularWeight": 210.231 }, "0:10:3": { "key": "0:10:3", - "chemicalFormula": "C13H7FN", - "smiles": "FC1=C[C-]=C[C+]=C1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 75, - "molecularWeight": 196.2 + "molecularWeight": 196.204 }, "0:10:4": { "key": "0:10:4", - "chemicalFormula": "C10H6FS", - "smiles": "FC1=C[C-]=C[C+]=C1[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 30, - "molecularWeight": 177.2 + "molecularWeight": 177.22299999999998 }, "0:10:5": { "key": "0:10:5", - "chemicalFormula": "C11H7FN", - "smiles": "FC1=C[C-]=C[C+]=C1[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 60, - "molecularWeight": 172.2 + "molecularWeight": 172.18200000000002 }, "0:10:6": { "key": "0:10:6", - "chemicalFormula": "C13H10FO", - "smiles": "FC1=C[C-]=C[C+]=C1COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 0, - "molecularWeight": 201.2 + "molecularWeight": 201.22 }, "0:10:7": { "key": "0:10:7", - "chemicalFormula": "C10H6FN2", - "smiles": "FC1=C[C-]=C[C+]=C1[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 75, - "molecularWeight": 173.2 + "molecularWeight": 173.17000000000002 }, "0:10:8": { "key": "0:10:8", - "chemicalFormula": "C11H6FN2O2", - "smiles": "FC1=C[C-]=C[C+]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 120, - "molecularWeight": 217.2 + "molecularWeight": 217.179 }, "0:10:9": { "key": "0:10:9", - "chemicalFormula": "C14H10FO", - "smiles": "FC1=C[C-]=C[C+]=C1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 80, - "molecularWeight": 213.2 + "molecularWeight": 213.231 }, "0:10:10": { "key": "0:10:10", - "chemicalFormula": "C13H10F", - "smiles": "FC1=C[C-]=C[C+]=C1CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 10, - "molecularWeight": 185.2 + "molecularWeight": 185.221 }, "1:0:0": { "key": "1:0:0", "chemicalFormula": "C12H10N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1", + "smiles": "c1ccc([N-]c2ccccc2)cc1", "lambdaMaxShift": 280, - "molecularWeight": 168.2 + "molecularWeight": 168.219 }, "1:0:1": { "key": "1:0:1", - "chemicalFormula": "C18H14N2O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 385, - "molecularWeight": 290.29999999999995 + "molecularWeight": 290.322 }, "1:0:2": { "key": "1:0:2", - "chemicalFormula": "C20H16N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 330, - "molecularWeight": 284.29999999999995 + "molecularWeight": 284.36199999999997 }, "1:0:3": { "key": "1:0:3", - "chemicalFormula": "C19H14N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 355, - "molecularWeight": 270.29999999999995 + "molecularWeight": 270.335 }, "1:0:4": { "key": "1:0:4", - "chemicalFormula": "C16H13NS", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 310, - "molecularWeight": 251.29999999999998 + "molecularWeight": 251.354 }, "1:0:5": { "key": "1:0:5", - "chemicalFormula": "C17H14N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 340, - "molecularWeight": 246.29999999999998 + "molecularWeight": 246.31300000000002 }, "1:0:6": { "key": "1:0:6", - "chemicalFormula": "C19H17NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 280, - "molecularWeight": 275.29999999999995 + "molecularWeight": 275.351 }, "1:0:7": { "key": "1:0:7", - "chemicalFormula": "C16H13N3", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 355, - "molecularWeight": 247.29999999999998 + "molecularWeight": 247.30100000000002 }, "1:0:8": { "key": "1:0:8", - "chemicalFormula": "C17H13N3O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 400, - "molecularWeight": 291.29999999999995 + "molecularWeight": 291.31 }, "1:0:9": { "key": "1:0:9", - "chemicalFormula": "C20H17NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 360, - "molecularWeight": 287.29999999999995 + "molecularWeight": 287.362 }, "1:0:10": { "key": "1:0:10", - "chemicalFormula": "C19H17N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 290, - "molecularWeight": 259.29999999999995 + "molecularWeight": 259.352 }, "1:1:0": { "key": "1:1:0", - "chemicalFormula": "C18H14N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=[C-]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 330, - "molecularWeight": 244.29999999999998 + "molecularWeight": 244.317 }, "1:1:1": { "key": "1:1:1", "chemicalFormula": "C24H18N2O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=[C-]C=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1", "lambdaMaxShift": 435, - "molecularWeight": 366.4 + "molecularWeight": 366.42000000000013 }, "1:1:2": { "key": "1:1:2", - "chemicalFormula": "C26H20N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=[C-]C=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 380, - "molecularWeight": 360.4 + "molecularWeight": 360.4600000000001 }, "1:1:3": { "key": "1:1:3", "chemicalFormula": "C25H18N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=[C-]C=C1N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1", "lambdaMaxShift": 405, - "molecularWeight": 346.4 + "molecularWeight": 346.4330000000001 }, "1:1:4": { "key": "1:1:4", "chemicalFormula": "C22H17NS", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=[C-]C=C1[C+]1=CSC=C1", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(-c3ccsc3)cc2)cc1", "lambdaMaxShift": 360, - "molecularWeight": 327.4 + "molecularWeight": 327.45200000000006 }, "1:1:5": { "key": "1:1:5", "chemicalFormula": "C23H18N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=[C-]C=C1[C+]1=NC=CC=C1", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(-c3ccccn3)cc2)cc1", "lambdaMaxShift": 390, - "molecularWeight": 322.4 + "molecularWeight": 322.41100000000006 }, "1:1:6": { "key": "1:1:6", "chemicalFormula": "C25H21NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=[C-]C=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1", "lambdaMaxShift": 330, - "molecularWeight": 351.4 + "molecularWeight": 351.4490000000001 }, "1:1:7": { "key": "1:1:7", "chemicalFormula": "C22H17N3", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=[C-]C=C1[C+]1=NC=CN=C1", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(-c3cnccn3)cc2)cc1", "lambdaMaxShift": 405, - "molecularWeight": 323.4 + "molecularWeight": 323.39900000000006 }, "1:1:8": { "key": "1:1:8", "chemicalFormula": "C23H17N3O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=[C-]C=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)nc1", "lambdaMaxShift": 450, - "molecularWeight": 367.4 + "molecularWeight": 367.40800000000013 }, "1:1:9": { "key": "1:1:9", "chemicalFormula": "C26H21NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=[C-]C=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1", "lambdaMaxShift": 410, - "molecularWeight": 363.4 + "molecularWeight": 363.46000000000015 }, "1:1:10": { "key": "1:1:10", "chemicalFormula": "C25H21N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=[C-]C=C1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1", "lambdaMaxShift": 340, - "molecularWeight": 335.4 + "molecularWeight": 335.4500000000001 }, "1:2:0": { "key": "1:2:0", - "chemicalFormula": "C18H14N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 300, - "molecularWeight": 244.29999999999998 + "molecularWeight": 244.317 }, "1:2:1": { "key": "1:2:1", "chemicalFormula": "C24H18N2O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccccc2N(c2ccccc2)c2ccccc2)cc1", "lambdaMaxShift": 405, - "molecularWeight": 366.4 + "molecularWeight": 366.42000000000013 }, "1:2:2": { "key": "1:2:2", - "chemicalFormula": "C26H20N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 350, - "molecularWeight": 360.4 + "molecularWeight": 360.4600000000001 }, "1:2:3": { "key": "1:2:3", "chemicalFormula": "C25H18N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2ccccc2N(c2ccccc2)c2ccccc2)cc1", "lambdaMaxShift": 375, - "molecularWeight": 346.4 + "molecularWeight": 346.4330000000001 }, "1:2:4": { "key": "1:2:4", "chemicalFormula": "C22H17NS", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1[C+]1=CSC=C1", + "smiles": "c1ccc(N(c2ccccc2)c2ccccc2-c2ccsc2)cc1", "lambdaMaxShift": 330, - "molecularWeight": 327.4 + "molecularWeight": 327.45200000000006 }, "1:2:5": { "key": "1:2:5", "chemicalFormula": "C23H18N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1[C+]1=NC=CC=C1", + "smiles": "c1ccc(N(c2ccccc2)c2ccccc2-c2ccccn2)cc1", "lambdaMaxShift": 360, - "molecularWeight": 322.4 + "molecularWeight": 322.41100000000006 }, "1:2:6": { "key": "1:2:6", "chemicalFormula": "C25H21NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccccc2N(c2ccccc2)c2ccccc2)cc1", "lambdaMaxShift": 300, - "molecularWeight": 351.4 + "molecularWeight": 351.4490000000001 }, "1:2:7": { "key": "1:2:7", "chemicalFormula": "C22H17N3", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1[C+]1=NC=CN=C1", + "smiles": "c1ccc(N(c2ccccc2)c2ccccc2-c2cnccn2)cc1", "lambdaMaxShift": 375, - "molecularWeight": 323.4 + "molecularWeight": 323.39900000000006 }, "1:2:8": { "key": "1:2:8", "chemicalFormula": "C23H17N3O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccccc2N(c2ccccc2)c2ccccc2)nc1", "lambdaMaxShift": 420, - "molecularWeight": 367.4 + "molecularWeight": 367.40800000000013 }, "1:2:9": { "key": "1:2:9", "chemicalFormula": "C26H21NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2ccccc2N(c2ccccc2)c2ccccc2)cc1", "lambdaMaxShift": 380, - "molecularWeight": 363.4 + "molecularWeight": 363.46000000000015 }, "1:2:10": { "key": "1:2:10", "chemicalFormula": "C25H21N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2ccccc2N(c2ccccc2)c2ccccc2)cc1", "lambdaMaxShift": 310, - "molecularWeight": 335.4 + "molecularWeight": 335.4500000000001 }, "1:3:0": { "key": "1:3:0", - "chemicalFormula": "C26H18N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 390, - "molecularWeight": 344.4 + "molecularWeight": 244.317 }, "1:3:1": { "key": "1:3:1", "chemicalFormula": "C32H22N2O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3ccccc23)cc1", "lambdaMaxShift": 495, - "molecularWeight": 466.5 + "molecularWeight": 366.42000000000013 }, "1:3:2": { "key": "1:3:2", - "chemicalFormula": "C34H24N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 440, - "molecularWeight": 460.5 + "molecularWeight": 360.4600000000001 }, "1:3:3": { "key": "1:3:3", "chemicalFormula": "C33H22N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3ccccc23)cc1", "lambdaMaxShift": 465, - "molecularWeight": 446.5 + "molecularWeight": 346.4330000000001 }, "1:3:4": { "key": "1:3:4", "chemicalFormula": "C30H21NS", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1[C+]1=CSC=C1", + "smiles": "c1ccc(N(c2ccccc2)c2c3ccccc3c(-c3ccsc3)c3ccccc23)cc1", "lambdaMaxShift": 420, - "molecularWeight": 427.5 + "molecularWeight": 327.45200000000006 }, "1:3:5": { "key": "1:3:5", "chemicalFormula": "C31H22N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1[C+]1=NC=CC=C1", + "smiles": "c1ccc(N(c2ccccc2)c2c3ccccc3c(-c3ccccn3)c3ccccc23)cc1", "lambdaMaxShift": 450, - "molecularWeight": 422.5 + "molecularWeight": 322.41100000000006 }, "1:3:6": { "key": "1:3:6", "chemicalFormula": "C33H25NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3ccccc23)cc1", "lambdaMaxShift": 390, - "molecularWeight": 451.5 + "molecularWeight": 351.4490000000001 }, "1:3:7": { "key": "1:3:7", "chemicalFormula": "C30H21N3", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1[C+]1=NC=CN=C1", + "smiles": "c1ccc(N(c2ccccc2)c2c3ccccc3c(-c3cnccn3)c3ccccc23)cc1", "lambdaMaxShift": 465, - "molecularWeight": 423.5 + "molecularWeight": 323.39900000000006 }, "1:3:8": { "key": "1:3:8", "chemicalFormula": "C31H21N3O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3ccccc23)nc1", "lambdaMaxShift": 510, - "molecularWeight": 467.5 + "molecularWeight": 367.40800000000013 }, "1:3:9": { "key": "1:3:9", "chemicalFormula": "C34H25NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3ccccc23)cc1", "lambdaMaxShift": 470, - "molecularWeight": 463.5 + "molecularWeight": 363.46000000000015 }, "1:3:10": { "key": "1:3:10", "chemicalFormula": "C33H25N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3ccccc23)cc1", "lambdaMaxShift": 400, - "molecularWeight": 435.5 + "molecularWeight": 335.4500000000001 }, "1:4:0": { "key": "1:4:0", - "chemicalFormula": "C19H16NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1COC1=C[C-]=C[C+]=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 300, - "molecularWeight": 274.29999999999995 + "molecularWeight": 274.343 }, "1:4:1": { "key": "1:4:1", "chemicalFormula": "C25H20N2O3", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1COC1=C[C-]=C[C+]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "COc1cc(-c2ccc([N+](=O)[O-])cc2)cc(N(c2ccccc2)c2ccccc2)c1", "lambdaMaxShift": 405, - "molecularWeight": 396.4 + "molecularWeight": 396.44600000000014 }, "1:4:2": { "key": "1:4:2", - "chemicalFormula": "C27H22N2O", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1COC1=C[C-]=C[C+]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 350, - "molecularWeight": 390.4 + "molecularWeight": 390.4860000000001 }, "1:4:3": { "key": "1:4:3", "chemicalFormula": "C26H20N2O", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1COC1=C[C-]=C[C+]=C1N#CC1=CC=[C+]C=C1", + "smiles": "COc1cc(-c2ccc(C#N)cc2)cc(N(c2ccccc2)c2ccccc2)c1", "lambdaMaxShift": 375, - "molecularWeight": 376.4 + "molecularWeight": 376.4590000000001 }, "1:4:4": { "key": "1:4:4", "chemicalFormula": "C23H19NOS", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1COC1=C[C-]=C[C+]=C1[C+]1=CSC=C1", + "smiles": "COc1cc(-c2ccsc2)cc(N(c2ccccc2)c2ccccc2)c1", "lambdaMaxShift": 330, - "molecularWeight": 357.4 + "molecularWeight": 357.47800000000007 }, "1:4:5": { "key": "1:4:5", "chemicalFormula": "C24H20N2O", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1COC1=C[C-]=C[C+]=C1[C+]1=NC=CC=C1", + "smiles": "COc1cc(-c2ccccn2)cc(N(c2ccccc2)c2ccccc2)c1", "lambdaMaxShift": 360, - "molecularWeight": 352.4 + "molecularWeight": 352.43700000000007 }, "1:4:6": { "key": "1:4:6", "chemicalFormula": "C26H23NO2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1COC1=C[C-]=C[C+]=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2cc(OC)cc(N(c3ccccc3)c3ccccc3)c2)cc1", "lambdaMaxShift": 300, - "molecularWeight": 381.4 + "molecularWeight": 381.47500000000014 }, "1:4:7": { "key": "1:4:7", "chemicalFormula": "C23H19N3O", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1COC1=C[C-]=C[C+]=C1[C+]1=NC=CN=C1", + "smiles": "COc1cc(-c2cnccn2)cc(N(c2ccccc2)c2ccccc2)c1", "lambdaMaxShift": 375, - "molecularWeight": 353.4 + "molecularWeight": 353.42500000000007 }, "1:4:8": { "key": "1:4:8", "chemicalFormula": "C24H19N3O3", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1COC1=C[C-]=C[C+]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "COc1cc(-c2ccc([N+](=O)[O-])cn2)cc(N(c2ccccc2)c2ccccc2)c1", "lambdaMaxShift": 420, - "molecularWeight": 397.4 + "molecularWeight": 397.43400000000014 }, "1:4:9": { "key": "1:4:9", "chemicalFormula": "C27H23NO2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1COC1=C[C-]=C[C+]=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "COc1cc(-c2ccc(C(C)=O)cc2)cc(N(c2ccccc2)c2ccccc2)c1", "lambdaMaxShift": 380, - "molecularWeight": 393.4 + "molecularWeight": 393.48600000000016 }, "1:4:10": { "key": "1:4:10", "chemicalFormula": "C26H23NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1COC1=C[C-]=C[C+]=C1CC1=CC=[C+]C=C1", + "smiles": "COc1cc(-c2ccc(C)cc2)cc(N(c2ccccc2)c2ccccc2)c1", "lambdaMaxShift": 310, - "molecularWeight": 365.4 + "molecularWeight": 365.4760000000001 }, "1:5:0": { "key": "1:5:0", - "chemicalFormula": "C22H16N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 305, - "molecularWeight": 294.4 + "molecularWeight": 294.377 }, "1:5:1": { "key": "1:5:1", "chemicalFormula": "C28H20N2O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc3ccc(N(c4ccccc4)c4ccccc4)cc3c2)cc1", "lambdaMaxShift": 410, - "molecularWeight": 416.5 + "molecularWeight": 416.48000000000013 }, "1:5:2": { "key": "1:5:2", - "chemicalFormula": "C30H22N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 355, - "molecularWeight": 410.5 + "molecularWeight": 410.5200000000001 }, "1:5:3": { "key": "1:5:3", "chemicalFormula": "C29H20N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2ccc3ccc(N(c4ccccc4)c4ccccc4)cc3c2)cc1", "lambdaMaxShift": 380, - "molecularWeight": 396.5 + "molecularWeight": 396.4930000000001 }, "1:5:4": { "key": "1:5:4", "chemicalFormula": "C26H19NS", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=CSC=C1", + "smiles": "c1ccc(N(c2ccccc2)c2ccc3ccc(-c4ccsc4)cc3c2)cc1", "lambdaMaxShift": 335, - "molecularWeight": 377.5 + "molecularWeight": 377.51200000000006 }, "1:5:5": { "key": "1:5:5", "chemicalFormula": "C27H20N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=NC=CC=C1", + "smiles": "c1ccc(N(c2ccccc2)c2ccc3ccc(-c4ccccn4)cc3c2)cc1", "lambdaMaxShift": 365, - "molecularWeight": 372.5 + "molecularWeight": 372.47100000000006 }, "1:5:6": { "key": "1:5:6", "chemicalFormula": "C29H23NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccc3ccc(N(c4ccccc4)c4ccccc4)cc3c2)cc1", "lambdaMaxShift": 305, - "molecularWeight": 401.5 + "molecularWeight": 401.5090000000001 }, "1:5:7": { "key": "1:5:7", "chemicalFormula": "C26H19N3", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=NC=CN=C1", + "smiles": "c1ccc(N(c2ccccc2)c2ccc3ccc(-c4cnccn4)cc3c2)cc1", "lambdaMaxShift": 380, - "molecularWeight": 373.5 + "molecularWeight": 373.45900000000006 }, "1:5:8": { "key": "1:5:8", "chemicalFormula": "C27H19N3O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc3ccc(N(c4ccccc4)c4ccccc4)cc3c2)nc1", "lambdaMaxShift": 425, - "molecularWeight": 417.5 + "molecularWeight": 417.46800000000013 }, "1:5:9": { "key": "1:5:9", "chemicalFormula": "C30H23NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2ccc3ccc(N(c4ccccc4)c4ccccc4)cc3c2)cc1", "lambdaMaxShift": 385, - "molecularWeight": 413.5 + "molecularWeight": 413.52000000000015 }, "1:5:10": { "key": "1:5:10", "chemicalFormula": "C29H23N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2ccc3ccc(N(c4ccccc4)c4ccccc4)cc3c2)cc1", "lambdaMaxShift": 315, - "molecularWeight": 385.5 + "molecularWeight": 385.5100000000001 }, "1:6:0": { "key": "1:6:0", - "chemicalFormula": "C22H16N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 360, - "molecularWeight": 294.4 + "molecularWeight": 294.37700000000007 }, "1:6:1": { "key": "1:6:1", "chemicalFormula": "C28H20N2O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)c3ccccc23)cc1", "lambdaMaxShift": 465, - "molecularWeight": 416.5 + "molecularWeight": 416.4800000000002 }, "1:6:2": { "key": "1:6:2", - "chemicalFormula": "C30H22N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 410, - "molecularWeight": 410.5 + "molecularWeight": 410.52000000000015 }, "1:6:3": { "key": "1:6:3", "chemicalFormula": "C29H20N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)c3ccccc23)cc1", "lambdaMaxShift": 435, - "molecularWeight": 396.5 + "molecularWeight": 396.49300000000017 }, "1:6:4": { "key": "1:6:4", "chemicalFormula": "C26H19NS", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=CSC=C1", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(-c3ccsc3)c3ccccc23)cc1", "lambdaMaxShift": 390, - "molecularWeight": 377.5 + "molecularWeight": 377.5120000000001 }, "1:6:5": { "key": "1:6:5", "chemicalFormula": "C27H20N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=NC=CC=C1", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(-c3ccccn3)c3ccccc23)cc1", "lambdaMaxShift": 420, - "molecularWeight": 372.5 + "molecularWeight": 372.4710000000001 }, "1:6:6": { "key": "1:6:6", "chemicalFormula": "C29H23NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)c3ccccc23)cc1", "lambdaMaxShift": 360, - "molecularWeight": 401.5 + "molecularWeight": 401.5090000000002 }, "1:6:7": { "key": "1:6:7", "chemicalFormula": "C26H19N3", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=NC=CN=C1", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(-c3cnccn3)c3ccccc23)cc1", "lambdaMaxShift": 435, - "molecularWeight": 373.5 + "molecularWeight": 373.4590000000001 }, "1:6:8": { "key": "1:6:8", "chemicalFormula": "C27H19N3O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)c3ccccc23)nc1", "lambdaMaxShift": 480, - "molecularWeight": 417.5 + "molecularWeight": 417.4680000000002 }, "1:6:9": { "key": "1:6:9", "chemicalFormula": "C30H23NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)c3ccccc23)cc1", "lambdaMaxShift": 440, - "molecularWeight": 413.5 + "molecularWeight": 413.5200000000002 }, "1:6:10": { "key": "1:6:10", "chemicalFormula": "C29H23N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)c3ccccc23)cc1", "lambdaMaxShift": 370, - "molecularWeight": 385.5 + "molecularWeight": 385.51000000000016 }, "1:7:0": { "key": "1:7:0", - "chemicalFormula": "C20H16N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[CH-]=CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 350, - "molecularWeight": 270.29999999999995 + "molecularWeight": 270.355 }, "1:7:1": { "key": "1:7:1", "chemicalFormula": "C26H20N2O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[CH-]=CC1=CC=[C+]C=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1", "lambdaMaxShift": 455, - "molecularWeight": 392.4 + "molecularWeight": 392.45800000000014 }, "1:7:2": { "key": "1:7:2", - "chemicalFormula": "C28H22N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[CH-]=CC1=CC=[C+]C=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 400, - "molecularWeight": 386.4 + "molecularWeight": 386.4980000000001 }, "1:7:3": { "key": "1:7:3", "chemicalFormula": "C27H20N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[CH-]=CC1=CC=[C+]C=C1N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1", "lambdaMaxShift": 425, - "molecularWeight": 372.4 + "molecularWeight": 372.4710000000001 }, "1:7:4": { "key": "1:7:4", "chemicalFormula": "C24H19NS", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[CH-]=CC1=CC=[C+]C=C1[C+]1=CSC=C1", + "smiles": "C(=C/c1ccsc1)\\c1ccc(N(c2ccccc2)c2ccccc2)cc1", "lambdaMaxShift": 380, - "molecularWeight": 353.4 + "molecularWeight": 353.49000000000007 }, "1:7:5": { "key": "1:7:5", "chemicalFormula": "C25H20N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[CH-]=CC1=CC=[C+]C=C1[C+]1=NC=CC=C1", + "smiles": "C(=C/c1ccccn1)\\c1ccc(N(c2ccccc2)c2ccccc2)cc1", "lambdaMaxShift": 410, - "molecularWeight": 348.4 + "molecularWeight": 348.44900000000007 }, "1:7:6": { "key": "1:7:6", "chemicalFormula": "C27H23NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[CH-]=CC1=CC=[C+]C=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1", "lambdaMaxShift": 350, - "molecularWeight": 377.4 + "molecularWeight": 377.48700000000014 }, "1:7:7": { "key": "1:7:7", "chemicalFormula": "C24H19N3", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[CH-]=CC1=CC=[C+]C=C1[C+]1=NC=CN=C1", + "smiles": "C(=C/c1cnccn1)\\c1ccc(N(c2ccccc2)c2ccccc2)cc1", "lambdaMaxShift": 425, - "molecularWeight": 349.4 + "molecularWeight": 349.43700000000007 }, "1:7:8": { "key": "1:7:8", "chemicalFormula": "C25H19N3O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[CH-]=CC1=CC=[C+]C=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)nc1", "lambdaMaxShift": 470, - "molecularWeight": 393.4 + "molecularWeight": 393.44600000000014 }, "1:7:9": { "key": "1:7:9", "chemicalFormula": "C28H23NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[CH-]=CC1=CC=[C+]C=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1", "lambdaMaxShift": 430, - "molecularWeight": 389.4 + "molecularWeight": 389.49800000000016 }, "1:7:10": { "key": "1:7:10", "chemicalFormula": "C27H23N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[CH-]=CC1=CC=[C+]C=C1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1", "lambdaMaxShift": 360, - "molecularWeight": 361.4 + "molecularWeight": 361.4880000000001 }, "1:8:0": { "key": "1:8:0", - "chemicalFormula": "C18H12N3S", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C12=NSN=C1[C+]=CC=[C-]2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 400, - "molecularWeight": 302.4 + "molecularWeight": 302.38200000000006 }, "1:8:1": { "key": "1:8:1", "chemicalFormula": "C24H16N4O2S", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C12=NSN=C1[C+]=CC=[C-]2O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)c3nsnc23)cc1", "lambdaMaxShift": 505, - "molecularWeight": 424.5 + "molecularWeight": 424.4850000000002 }, "1:8:2": { "key": "1:8:2", - "chemicalFormula": "C26H18N4S", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C12=NSN=C1[C+]=CC=[C-]2C12=CC=[C+]C=C1C=CN2", - "lambdaMaxShift": 450, - "molecularWeight": 418.5 + "chemicalFormula": "", + "smiles": "", + "lambdaMaxShift": 450, + "molecularWeight": 418.52500000000015 }, "1:8:3": { "key": "1:8:3", "chemicalFormula": "C25H16N4S", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C12=NSN=C1[C+]=CC=[C-]2N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)c3nsnc23)cc1", "lambdaMaxShift": 475, - "molecularWeight": 404.5 + "molecularWeight": 404.49800000000016 }, "1:8:4": { "key": "1:8:4", "chemicalFormula": "C22H15N3S2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C12=NSN=C1[C+]=CC=[C-]2[C+]1=CSC=C1", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(-c3ccsc3)c3nsnc23)cc1", "lambdaMaxShift": 430, - "molecularWeight": 385.5 + "molecularWeight": 385.5170000000001 }, "1:8:5": { "key": "1:8:5", "chemicalFormula": "C23H16N4S", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C12=NSN=C1[C+]=CC=[C-]2[C+]1=NC=CC=C1", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(-c3ccccn3)c3nsnc23)cc1", "lambdaMaxShift": 460, - "molecularWeight": 380.5 + "molecularWeight": 380.4760000000001 }, "1:8:6": { "key": "1:8:6", "chemicalFormula": "C25H19N3OS", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C12=NSN=C1[C+]=CC=[C-]2COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)c3nsnc23)cc1", "lambdaMaxShift": 400, - "molecularWeight": 409.5 + "molecularWeight": 409.5140000000002 }, "1:8:7": { "key": "1:8:7", "chemicalFormula": "C22H15N5S", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C12=NSN=C1[C+]=CC=[C-]2[C+]1=NC=CN=C1", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(-c3cnccn3)c3nsnc23)cc1", "lambdaMaxShift": 475, - "molecularWeight": 381.5 + "molecularWeight": 381.4640000000001 }, "1:8:8": { "key": "1:8:8", "chemicalFormula": "C23H15N5O2S", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C12=NSN=C1[C+]=CC=[C-]2O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)c3nsnc23)nc1", "lambdaMaxShift": 520, - "molecularWeight": 425.5 + "molecularWeight": 425.4730000000002 }, "1:8:9": { "key": "1:8:9", "chemicalFormula": "C26H19N3OS", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C12=NSN=C1[C+]=CC=[C-]2O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)c3nsnc23)cc1", "lambdaMaxShift": 480, - "molecularWeight": 421.5 + "molecularWeight": 421.5250000000002 }, "1:8:10": { "key": "1:8:10", "chemicalFormula": "C25H19N3S", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1C12=NSN=C1[C+]=CC=[C-]2CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)c3nsnc23)cc1", "lambdaMaxShift": 410, - "molecularWeight": 393.5 + "molecularWeight": 393.51500000000016 }, "1:9:0": { "key": "1:9:0", - "chemicalFormula": "C18H14N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=C[C-]=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 290, - "molecularWeight": 244.29999999999998 + "molecularWeight": 244.317 }, "1:9:1": { "key": "1:9:1", "chemicalFormula": "C24H18N2O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=C[C-]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2cccc(N(c3ccccc3)c3ccccc3)c2)cc1", "lambdaMaxShift": 395, - "molecularWeight": 366.4 + "molecularWeight": 366.42000000000013 }, "1:9:2": { "key": "1:9:2", - "chemicalFormula": "C26H20N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=C[C-]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 340, - "molecularWeight": 360.4 + "molecularWeight": 360.4600000000001 }, "1:9:3": { "key": "1:9:3", "chemicalFormula": "C25H18N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=C[C-]=C1N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2cccc(N(c3ccccc3)c3ccccc3)c2)cc1", "lambdaMaxShift": 365, - "molecularWeight": 346.4 + "molecularWeight": 346.4330000000001 }, "1:9:4": { "key": "1:9:4", "chemicalFormula": "C22H17NS", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=C[C-]=C1[C+]1=CSC=C1", + "smiles": "c1ccc(N(c2ccccc2)c2cccc(-c3ccsc3)c2)cc1", "lambdaMaxShift": 320, - "molecularWeight": 327.4 + "molecularWeight": 327.45200000000006 }, "1:9:5": { "key": "1:9:5", "chemicalFormula": "C23H18N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=C[C-]=C1[C+]1=NC=CC=C1", + "smiles": "c1ccc(N(c2ccccc2)c2cccc(-c3ccccn3)c2)cc1", "lambdaMaxShift": 350, - "molecularWeight": 322.4 + "molecularWeight": 322.41100000000006 }, "1:9:6": { "key": "1:9:6", "chemicalFormula": "C25H21NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=C[C-]=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2cccc(N(c3ccccc3)c3ccccc3)c2)cc1", "lambdaMaxShift": 290, - "molecularWeight": 351.4 + "molecularWeight": 351.4490000000001 }, "1:9:7": { "key": "1:9:7", "chemicalFormula": "C22H17N3", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=C[C-]=C1[C+]1=NC=CN=C1", + "smiles": "c1ccc(N(c2ccccc2)c2cccc(-c3cnccn3)c2)cc1", "lambdaMaxShift": 365, - "molecularWeight": 323.4 + "molecularWeight": 323.39900000000006 }, "1:9:8": { "key": "1:9:8", "chemicalFormula": "C23H17N3O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=C[C-]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2cccc(N(c3ccccc3)c3ccccc3)c2)nc1", "lambdaMaxShift": 410, - "molecularWeight": 367.4 + "molecularWeight": 367.40800000000013 }, "1:9:9": { "key": "1:9:9", "chemicalFormula": "C26H21NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=C[C-]=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2cccc(N(c3ccccc3)c3ccccc3)c2)cc1", "lambdaMaxShift": 370, - "molecularWeight": 363.4 + "molecularWeight": 363.46000000000015 }, "1:9:10": { "key": "1:9:10", "chemicalFormula": "C25H21N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1[C+]1=CC=C[C-]=C1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2cccc(N(c3ccccc3)c3ccccc3)c2)cc1", "lambdaMaxShift": 300, - "molecularWeight": 335.4 + "molecularWeight": 335.4500000000001 }, "1:10:0": { "key": "1:10:0", - "chemicalFormula": "C18H13FN", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1FC1=C[C-]=C[C+]=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 280, - "molecularWeight": 262.29999999999995 + "molecularWeight": 262.30699999999996 }, "1:10:1": { "key": "1:10:1", "chemicalFormula": "C24H17FN2O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1FC1=C[C-]=C[C+]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2cc(F)cc(N(c3ccccc3)c3ccccc3)c2)cc1", "lambdaMaxShift": 385, - "molecularWeight": 384.4 + "molecularWeight": 384.4100000000001 }, "1:10:2": { "key": "1:10:2", - "chemicalFormula": "C26H19FN2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1FC1=C[C-]=C[C+]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 330, - "molecularWeight": 378.4 + "molecularWeight": 378.45000000000005 }, "1:10:3": { "key": "1:10:3", "chemicalFormula": "C25H17FN2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1FC1=C[C-]=C[C+]=C1N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2cc(F)cc(N(c3ccccc3)c3ccccc3)c2)cc1", "lambdaMaxShift": 355, - "molecularWeight": 364.4 + "molecularWeight": 364.42300000000006 }, "1:10:4": { "key": "1:10:4", "chemicalFormula": "C22H16FNS", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1FC1=C[C-]=C[C+]=C1[C+]1=CSC=C1", + "smiles": "Fc1cc(-c2ccsc2)cc(N(c2ccccc2)c2ccccc2)c1", "lambdaMaxShift": 310, - "molecularWeight": 345.4 + "molecularWeight": 345.442 }, "1:10:5": { "key": "1:10:5", "chemicalFormula": "C23H17FN2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1FC1=C[C-]=C[C+]=C1[C+]1=NC=CC=C1", + "smiles": "Fc1cc(-c2ccccn2)cc(N(c2ccccc2)c2ccccc2)c1", "lambdaMaxShift": 340, - "molecularWeight": 340.4 + "molecularWeight": 340.401 }, "1:10:6": { "key": "1:10:6", "chemicalFormula": "C25H20FNO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1FC1=C[C-]=C[C+]=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2cc(F)cc(N(c3ccccc3)c3ccccc3)c2)cc1", "lambdaMaxShift": 280, - "molecularWeight": 369.4 + "molecularWeight": 369.4390000000001 }, "1:10:7": { "key": "1:10:7", "chemicalFormula": "C22H16FN3", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1FC1=C[C-]=C[C+]=C1[C+]1=NC=CN=C1", + "smiles": "Fc1cc(-c2cnccn2)cc(N(c2ccccc2)c2ccccc2)c1", "lambdaMaxShift": 355, - "molecularWeight": 341.4 + "molecularWeight": 341.389 }, "1:10:8": { "key": "1:10:8", "chemicalFormula": "C23H16FN3O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1FC1=C[C-]=C[C+]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2cc(F)cc(N(c3ccccc3)c3ccccc3)c2)nc1", "lambdaMaxShift": 400, - "molecularWeight": 385.4 + "molecularWeight": 385.3980000000001 }, "1:10:9": { "key": "1:10:9", "chemicalFormula": "C26H20FNO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1FC1=C[C-]=C[C+]=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2cc(F)cc(N(c3ccccc3)c3ccccc3)c2)cc1", "lambdaMaxShift": 360, - "molecularWeight": 381.4 + "molecularWeight": 381.4500000000001 }, "1:10:10": { "key": "1:10:10", "chemicalFormula": "C25H20FN", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=CC=C1FC1=C[C-]=C[C+]=C1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2cc(F)cc(N(c3ccccc3)c3ccccc3)c2)cc1", "lambdaMaxShift": 290, - "molecularWeight": 353.4 + "molecularWeight": 353.44000000000005 }, "2:0:0": { "key": "2:0:0", "chemicalFormula": "C14H14NO2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1", + "smiles": "COc1ccc([N-]c2ccc(OC)cc2)cc1", "lambdaMaxShift": 300, - "molecularWeight": 228.3 + "molecularWeight": 228.27100000000002 }, "2:0:1": { "key": "2:0:1", - "chemicalFormula": "C20H18N2O4", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 405, - "molecularWeight": 350.4 + "molecularWeight": 350.3740000000001 }, "2:0:2": { "key": "2:0:2", - "chemicalFormula": "C22H20N2O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 350, - "molecularWeight": 344.4 + "molecularWeight": 344.41400000000004 }, "2:0:3": { "key": "2:0:3", - "chemicalFormula": "C21H18N2O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 375, - "molecularWeight": 330.4 + "molecularWeight": 330.38700000000006 }, "2:0:4": { "key": "2:0:4", - "chemicalFormula": "C18H17NO2S", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 330, - "molecularWeight": 311.4 + "molecularWeight": 311.406 }, "2:0:5": { "key": "2:0:5", - "chemicalFormula": "C19H18N2O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 360, - "molecularWeight": 306.4 + "molecularWeight": 306.365 }, "2:0:6": { "key": "2:0:6", - "chemicalFormula": "C21H21NO3", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 300, - "molecularWeight": 335.4 + "molecularWeight": 335.4030000000001 }, "2:0:7": { "key": "2:0:7", - "chemicalFormula": "C18H17N3O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 375, - "molecularWeight": 307.4 + "molecularWeight": 307.353 }, "2:0:8": { "key": "2:0:8", - "chemicalFormula": "C19H17N3O4", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 420, - "molecularWeight": 351.4 + "molecularWeight": 351.3620000000001 }, "2:0:9": { "key": "2:0:9", - "chemicalFormula": "C22H21NO3", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 380, - "molecularWeight": 347.4 + "molecularWeight": 347.4140000000001 }, "2:0:10": { "key": "2:0:10", - "chemicalFormula": "C21H21NO2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 310, - "molecularWeight": 319.4 + "molecularWeight": 319.40400000000005 }, "2:1:0": { "key": "2:1:0", - "chemicalFormula": "C20H18NO2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=[C-]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 350, - "molecularWeight": 304.4 + "molecularWeight": 304.369 }, "2:1:1": { "key": "2:1:1", "chemicalFormula": "C26H22N2O4", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=[C-]C=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)cc1", "lambdaMaxShift": 455, - "molecularWeight": 426.5 + "molecularWeight": 426.47200000000015 }, "2:1:2": { "key": "2:1:2", - "chemicalFormula": "C28H24N2O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=[C-]C=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 400, - "molecularWeight": 420.5 + "molecularWeight": 420.5120000000001 }, "2:1:3": { "key": "2:1:3", "chemicalFormula": "C27H22N2O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=[C-]C=C1N#CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc(C#N)cc3)cc2)cc1", "lambdaMaxShift": 425, - "molecularWeight": 406.5 + "molecularWeight": 406.4850000000001 }, "2:1:4": { "key": "2:1:4", "chemicalFormula": "C24H21NO2S", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=[C-]C=C1[C+]1=CSC=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccsc3)cc2)cc1", "lambdaMaxShift": 380, - "molecularWeight": 387.5 + "molecularWeight": 387.5040000000001 }, "2:1:5": { "key": "2:1:5", "chemicalFormula": "C25H22N2O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=[C-]C=C1[C+]1=NC=CC=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccccn3)cc2)cc1", "lambdaMaxShift": 410, - "molecularWeight": 382.5 + "molecularWeight": 382.4630000000001 }, "2:1:6": { "key": "2:1:6", "chemicalFormula": "C27H25NO3", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=[C-]C=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)cc1", "lambdaMaxShift": 350, - "molecularWeight": 411.5 + "molecularWeight": 411.50100000000015 }, "2:1:7": { "key": "2:1:7", "chemicalFormula": "C24H21N3O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=[C-]C=C1[C+]1=NC=CN=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3cnccn3)cc2)cc1", "lambdaMaxShift": 425, - "molecularWeight": 383.5 + "molecularWeight": 383.4510000000001 }, "2:1:8": { "key": "2:1:8", "chemicalFormula": "C25H21N3O4", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=[C-]C=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc([N+](=O)[O-])cn3)cc2)cc1", "lambdaMaxShift": 470, - "molecularWeight": 427.5 + "molecularWeight": 427.46000000000015 }, "2:1:9": { "key": "2:1:9", "chemicalFormula": "C28H25NO3", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=[C-]C=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc(C(C)=O)cc3)cc2)cc1", "lambdaMaxShift": 430, - "molecularWeight": 423.5 + "molecularWeight": 423.51200000000017 }, "2:1:10": { "key": "2:1:10", "chemicalFormula": "C27H25NO2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=[C-]C=C1CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc(C)cc3)cc2)cc1", "lambdaMaxShift": 360, - "molecularWeight": 395.5 + "molecularWeight": 395.5020000000001 }, "2:2:0": { "key": "2:2:0", - "chemicalFormula": "C20H18NO2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=CC=[C-]1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 320, - "molecularWeight": 304.4 + "molecularWeight": 304.369 }, "2:2:1": { "key": "2:2:1", "chemicalFormula": "C26H22N2O4", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccccc2-c2ccc([N+](=O)[O-])cc2)cc1", "lambdaMaxShift": 425, - "molecularWeight": 426.5 + "molecularWeight": 426.47200000000015 }, "2:2:2": { "key": "2:2:2", - "chemicalFormula": "C28H24N2O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 370, - "molecularWeight": 420.5 + "molecularWeight": 420.5120000000001 }, "2:2:3": { "key": "2:2:3", "chemicalFormula": "C27H22N2O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=CC=[C-]1N#CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccccc2-c2ccc(C#N)cc2)cc1", "lambdaMaxShift": 395, - "molecularWeight": 406.5 + "molecularWeight": 406.4850000000001 }, "2:2:4": { "key": "2:2:4", "chemicalFormula": "C24H21NO2S", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=CC=[C-]1[C+]1=CSC=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccccc2-c2ccsc2)cc1", "lambdaMaxShift": 350, - "molecularWeight": 387.5 + "molecularWeight": 387.5040000000001 }, "2:2:5": { "key": "2:2:5", "chemicalFormula": "C25H22N2O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=CC=[C-]1[C+]1=NC=CC=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccccc2-c2ccccn2)cc1", "lambdaMaxShift": 380, - "molecularWeight": 382.5 + "molecularWeight": 382.4630000000001 }, "2:2:6": { "key": "2:2:6", "chemicalFormula": "C27H25NO3", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=CC=[C-]1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccccc2N(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1", "lambdaMaxShift": 320, - "molecularWeight": 411.5 + "molecularWeight": 411.50100000000015 }, "2:2:7": { "key": "2:2:7", "chemicalFormula": "C24H21N3O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=CC=[C-]1[C+]1=NC=CN=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccccc2-c2cnccn2)cc1", "lambdaMaxShift": 395, - "molecularWeight": 383.5 + "molecularWeight": 383.4510000000001 }, "2:2:8": { "key": "2:2:8", "chemicalFormula": "C25H21N3O4", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccccc2-c2ccc([N+](=O)[O-])cn2)cc1", "lambdaMaxShift": 440, - "molecularWeight": 427.5 + "molecularWeight": 427.46000000000015 }, "2:2:9": { "key": "2:2:9", "chemicalFormula": "C28H25NO3", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccccc2-c2ccc(C(C)=O)cc2)cc1", "lambdaMaxShift": 400, - "molecularWeight": 423.5 + "molecularWeight": 423.51200000000017 }, "2:2:10": { "key": "2:2:10", "chemicalFormula": "C27H25NO2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=CC=[C-]1CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccccc2-c2ccc(C)cc2)cc1", "lambdaMaxShift": 330, - "molecularWeight": 395.5 + "molecularWeight": 395.5020000000001 }, "2:3:0": { "key": "2:3:0", - "chemicalFormula": "C28H22NO2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=CC=[C-]1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 410, - "molecularWeight": 404.5 + "molecularWeight": 304.369 }, "2:3:1": { "key": "2:3:1", "chemicalFormula": "C34H26N2O4", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2c3ccccc3c(-c3ccc([N+](=O)[O-])cc3)c3ccccc23)cc1", "lambdaMaxShift": 515, - "molecularWeight": 526.6 + "molecularWeight": 426.47200000000015 }, "2:3:2": { "key": "2:3:2", - "chemicalFormula": "C36H28N2O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 460, - "molecularWeight": 520.6 + "molecularWeight": 420.5120000000001 }, "2:3:3": { "key": "2:3:3", "chemicalFormula": "C35H26N2O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=CC=[C-]1N#CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2c3ccccc3c(-c3ccc(C#N)cc3)c3ccccc23)cc1", "lambdaMaxShift": 485, - "molecularWeight": 506.6 + "molecularWeight": 406.4850000000001 }, "2:3:4": { "key": "2:3:4", "chemicalFormula": "C32H25NO2S", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=CC=[C-]1[C+]1=CSC=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2c3ccccc3c(-c3ccsc3)c3ccccc23)cc1", "lambdaMaxShift": 440, - "molecularWeight": 487.6 + "molecularWeight": 387.5040000000001 }, "2:3:5": { "key": "2:3:5", "chemicalFormula": "C33H26N2O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=CC=[C-]1[C+]1=NC=CC=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2c3ccccc3c(-c3ccccn3)c3ccccc23)cc1", "lambdaMaxShift": 470, - "molecularWeight": 482.6 + "molecularWeight": 382.4630000000001 }, "2:3:6": { "key": "2:3:6", "chemicalFormula": "C35H29NO3", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=CC=[C-]1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2c3ccccc3c(N(c3ccc(OC)cc3)c3ccc(OC)cc3)c3ccccc23)cc1", "lambdaMaxShift": 410, - "molecularWeight": 511.6 + "molecularWeight": 411.50100000000015 }, "2:3:7": { "key": "2:3:7", "chemicalFormula": "C32H25N3O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=CC=[C-]1[C+]1=NC=CN=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2c3ccccc3c(-c3cnccn3)c3ccccc23)cc1", "lambdaMaxShift": 485, - "molecularWeight": 483.6 + "molecularWeight": 383.4510000000001 }, "2:3:8": { "key": "2:3:8", "chemicalFormula": "C33H25N3O4", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2c3ccccc3c(-c3ccc([N+](=O)[O-])cn3)c3ccccc23)cc1", "lambdaMaxShift": 530, - "molecularWeight": 527.6 + "molecularWeight": 427.46000000000015 }, "2:3:9": { "key": "2:3:9", "chemicalFormula": "C36H29NO3", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2c3ccccc3c(-c3ccc(C(C)=O)cc3)c3ccccc23)cc1", "lambdaMaxShift": 490, - "molecularWeight": 523.6 + "molecularWeight": 423.51200000000017 }, "2:3:10": { "key": "2:3:10", "chemicalFormula": "C35H29NO2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=CC=[C-]1CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2c3ccccc3c(-c3ccc(C)cc3)c3ccccc23)cc1", "lambdaMaxShift": 420, - "molecularWeight": 495.6 + "molecularWeight": 395.5020000000001 }, "2:4:0": { "key": "2:4:0", - "chemicalFormula": "C21H20NO3", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1COC1=C[C-]=C[C+]=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 320, - "molecularWeight": 334.4 + "molecularWeight": 334.3950000000001 }, "2:4:1": { "key": "2:4:1", "chemicalFormula": "C27H24N2O5", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1COC1=C[C-]=C[C+]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2cc(OC)cc(-c3ccc([N+](=O)[O-])cc3)c2)cc1", "lambdaMaxShift": 425, - "molecularWeight": 456.5 + "molecularWeight": 456.4980000000002 }, "2:4:2": { "key": "2:4:2", - "chemicalFormula": "C29H26N2O3", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1COC1=C[C-]=C[C+]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 370, - "molecularWeight": 450.5 + "molecularWeight": 450.5380000000002 }, "2:4:3": { "key": "2:4:3", "chemicalFormula": "C28H24N2O3", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1COC1=C[C-]=C[C+]=C1N#CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2cc(OC)cc(-c3ccc(C#N)cc3)c2)cc1", "lambdaMaxShift": 395, - "molecularWeight": 436.5 + "molecularWeight": 436.5110000000002 }, "2:4:4": { "key": "2:4:4", "chemicalFormula": "C25H23NO3S", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1COC1=C[C-]=C[C+]=C1[C+]1=CSC=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2cc(OC)cc(-c3ccsc3)c2)cc1", "lambdaMaxShift": 350, - "molecularWeight": 417.5 + "molecularWeight": 417.53000000000014 }, "2:4:5": { "key": "2:4:5", "chemicalFormula": "C26H24N2O3", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1COC1=C[C-]=C[C+]=C1[C+]1=NC=CC=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2cc(OC)cc(-c3ccccn3)c2)cc1", "lambdaMaxShift": 380, - "molecularWeight": 412.5 + "molecularWeight": 412.48900000000015 }, "2:4:6": { "key": "2:4:6", "chemicalFormula": "C28H27NO4", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1COC1=C[C-]=C[C+]=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2cc(OC)cc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)c2)cc1", "lambdaMaxShift": 320, - "molecularWeight": 441.5 + "molecularWeight": 441.5270000000002 }, "2:4:7": { "key": "2:4:7", "chemicalFormula": "C25H23N3O3", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1COC1=C[C-]=C[C+]=C1[C+]1=NC=CN=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2cc(OC)cc(-c3cnccn3)c2)cc1", "lambdaMaxShift": 395, - "molecularWeight": 413.5 + "molecularWeight": 413.47700000000015 }, "2:4:8": { "key": "2:4:8", "chemicalFormula": "C26H23N3O5", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1COC1=C[C-]=C[C+]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2cc(OC)cc(-c3ccc([N+](=O)[O-])cn3)c2)cc1", "lambdaMaxShift": 440, - "molecularWeight": 457.5 + "molecularWeight": 457.4860000000002 }, "2:4:9": { "key": "2:4:9", "chemicalFormula": "C29H27NO4", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1COC1=C[C-]=C[C+]=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2cc(OC)cc(-c3ccc(C(C)=O)cc3)c2)cc1", "lambdaMaxShift": 400, - "molecularWeight": 453.5 + "molecularWeight": 453.53800000000024 }, "2:4:10": { "key": "2:4:10", "chemicalFormula": "C28H27NO3", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1COC1=C[C-]=C[C+]=C1CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2cc(OC)cc(-c3ccc(C)cc3)c2)cc1", "lambdaMaxShift": 330, - "molecularWeight": 425.5 + "molecularWeight": 425.5280000000002 }, "2:5:0": { "key": "2:5:0", - "chemicalFormula": "C24H20NO2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 325, - "molecularWeight": 354.5 + "molecularWeight": 354.4290000000001 }, "2:5:1": { "key": "2:5:1", "chemicalFormula": "C30H24N2O4", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc3ccc(-c4ccc([N+](=O)[O-])cc4)cc3c2)cc1", "lambdaMaxShift": 430, - "molecularWeight": 476.6 + "molecularWeight": 476.5320000000002 }, "2:5:2": { "key": "2:5:2", - "chemicalFormula": "C32H26N2O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 375, - "molecularWeight": 470.6 + "molecularWeight": 470.5720000000002 }, "2:5:3": { "key": "2:5:3", "chemicalFormula": "C31H24N2O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2N#CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc3ccc(-c4ccc(C#N)cc4)cc3c2)cc1", "lambdaMaxShift": 400, - "molecularWeight": 456.6 + "molecularWeight": 456.5450000000002 }, "2:5:4": { "key": "2:5:4", "chemicalFormula": "C28H23NO2S", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=CSC=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc3ccc(-c4ccsc4)cc3c2)cc1", "lambdaMaxShift": 355, - "molecularWeight": 437.6 + "molecularWeight": 437.56400000000014 }, "2:5:5": { "key": "2:5:5", "chemicalFormula": "C29H24N2O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=NC=CC=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc3ccc(-c4ccccn4)cc3c2)cc1", "lambdaMaxShift": 385, - "molecularWeight": 432.6 + "molecularWeight": 432.52300000000014 }, "2:5:6": { "key": "2:5:6", "chemicalFormula": "C31H27NO3", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccc3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3c2)cc1", "lambdaMaxShift": 325, - "molecularWeight": 461.6 + "molecularWeight": 461.5610000000002 }, "2:5:7": { "key": "2:5:7", "chemicalFormula": "C28H23N3O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=NC=CN=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc3ccc(-c4cnccn4)cc3c2)cc1", "lambdaMaxShift": 400, - "molecularWeight": 433.6 + "molecularWeight": 433.51100000000014 }, "2:5:8": { "key": "2:5:8", "chemicalFormula": "C29H23N3O4", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc3ccc(-c4ccc([N+](=O)[O-])cn4)cc3c2)cc1", "lambdaMaxShift": 445, - "molecularWeight": 477.6 + "molecularWeight": 477.5200000000002 }, "2:5:9": { "key": "2:5:9", "chemicalFormula": "C32H27NO3", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2O=C(C)C1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc3ccc(-c4ccc(C(C)=O)cc4)cc3c2)cc1", "lambdaMaxShift": 405, - "molecularWeight": 473.6 + "molecularWeight": 473.57200000000023 }, "2:5:10": { "key": "2:5:10", "chemicalFormula": "C31H27NO2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc3ccc(-c4ccc(C)cc4)cc3c2)cc1", "lambdaMaxShift": 335, - "molecularWeight": 445.6 + "molecularWeight": 445.5620000000002 }, "2:6:0": { "key": "2:6:0", - "chemicalFormula": "C24H20NO2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 380, - "molecularWeight": 354.5 + "molecularWeight": 354.4290000000001 }, "2:6:1": { "key": "2:6:1", "chemicalFormula": "C30H24N2O4", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc([N+](=O)[O-])cc3)c3ccccc23)cc1", "lambdaMaxShift": 485, - "molecularWeight": 476.6 + "molecularWeight": 476.5320000000002 }, "2:6:2": { "key": "2:6:2", - "chemicalFormula": "C32H26N2O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 430, - "molecularWeight": 470.6 + "molecularWeight": 470.5720000000002 }, "2:6:3": { "key": "2:6:3", "chemicalFormula": "C31H24N2O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1N#CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc(C#N)cc3)c3ccccc23)cc1", "lambdaMaxShift": 455, - "molecularWeight": 456.6 + "molecularWeight": 456.5450000000002 }, "2:6:4": { "key": "2:6:4", "chemicalFormula": "C28H23NO2S", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=CSC=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccsc3)c3ccccc23)cc1", "lambdaMaxShift": 410, - "molecularWeight": 437.6 + "molecularWeight": 437.56400000000014 }, "2:6:5": { "key": "2:6:5", "chemicalFormula": "C29H24N2O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=NC=CC=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccccn3)c3ccccc23)cc1", "lambdaMaxShift": 440, - "molecularWeight": 432.6 + "molecularWeight": 432.52300000000014 }, "2:6:6": { "key": "2:6:6", "chemicalFormula": "C31H27NO3", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)c3ccccc23)cc1", "lambdaMaxShift": 380, - "molecularWeight": 461.6 + "molecularWeight": 461.5610000000002 }, "2:6:7": { "key": "2:6:7", "chemicalFormula": "C28H23N3O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=NC=CN=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3cnccn3)c3ccccc23)cc1", "lambdaMaxShift": 455, - "molecularWeight": 433.6 + "molecularWeight": 433.51100000000014 }, "2:6:8": { "key": "2:6:8", "chemicalFormula": "C29H23N3O4", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc([N+](=O)[O-])cn3)c3ccccc23)cc1", "lambdaMaxShift": 500, - "molecularWeight": 477.6 + "molecularWeight": 477.5200000000002 }, "2:6:9": { "key": "2:6:9", "chemicalFormula": "C32H27NO3", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc(C(C)=O)cc3)c3ccccc23)cc1", "lambdaMaxShift": 460, - "molecularWeight": 473.6 + "molecularWeight": 473.57200000000023 }, "2:6:10": { "key": "2:6:10", "chemicalFormula": "C31H27NO2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc(C)cc3)c3ccccc23)cc1", "lambdaMaxShift": 390, - "molecularWeight": 445.6 + "molecularWeight": 445.5620000000002 }, "2:7:0": { "key": "2:7:0", - "chemicalFormula": "C22H20NO2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[CH-]=CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 370, - "molecularWeight": 330.4 + "molecularWeight": 330.4070000000001 }, "2:7:1": { "key": "2:7:1", "chemicalFormula": "C28H24N2O4", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[CH-]=CC1=CC=[C+]C=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccc(/C=C/c3ccc([N+](=O)[O-])cc3)cc2)c2ccc(OC)cc2)cc1", "lambdaMaxShift": 475, - "molecularWeight": 452.5 + "molecularWeight": 452.5100000000002 }, "2:7:2": { "key": "2:7:2", - "chemicalFormula": "C30H26N2O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[CH-]=CC1=CC=[C+]C=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 420, - "molecularWeight": 446.5 + "molecularWeight": 446.5500000000002 }, "2:7:3": { "key": "2:7:3", "chemicalFormula": "C29H24N2O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[CH-]=CC1=CC=[C+]C=C1N#CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccc(/C=C/c3ccc(C#N)cc3)cc2)c2ccc(OC)cc2)cc1", "lambdaMaxShift": 445, - "molecularWeight": 432.5 + "molecularWeight": 432.5230000000002 }, "2:7:4": { "key": "2:7:4", "chemicalFormula": "C26H23NO2S", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[CH-]=CC1=CC=[C+]C=C1[C+]1=CSC=C1", + "smiles": "COc1ccc(N(c2ccc(/C=C/c3ccsc3)cc2)c2ccc(OC)cc2)cc1", "lambdaMaxShift": 400, - "molecularWeight": 413.5 + "molecularWeight": 413.54200000000014 }, "2:7:5": { "key": "2:7:5", "chemicalFormula": "C27H24N2O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[CH-]=CC1=CC=[C+]C=C1[C+]1=NC=CC=C1", + "smiles": "COc1ccc(N(c2ccc(/C=C/c3ccccn3)cc2)c2ccc(OC)cc2)cc1", "lambdaMaxShift": 430, - "molecularWeight": 408.5 + "molecularWeight": 408.50100000000015 }, "2:7:6": { "key": "2:7:6", "chemicalFormula": "C29H27NO3", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[CH-]=CC1=CC=[C+]C=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(/C=C/c2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)cc1", "lambdaMaxShift": 370, - "molecularWeight": 437.5 + "molecularWeight": 437.5390000000002 }, "2:7:7": { "key": "2:7:7", "chemicalFormula": "C26H23N3O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[CH-]=CC1=CC=[C+]C=C1[C+]1=NC=CN=C1", + "smiles": "COc1ccc(N(c2ccc(/C=C/c3cnccn3)cc2)c2ccc(OC)cc2)cc1", "lambdaMaxShift": 445, - "molecularWeight": 409.5 + "molecularWeight": 409.48900000000015 }, "2:7:8": { "key": "2:7:8", "chemicalFormula": "C27H23N3O4", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[CH-]=CC1=CC=[C+]C=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccc(/C=C/c3ccc([N+](=O)[O-])cn3)cc2)c2ccc(OC)cc2)cc1", "lambdaMaxShift": 490, - "molecularWeight": 453.5 + "molecularWeight": 453.4980000000002 }, "2:7:9": { "key": "2:7:9", "chemicalFormula": "C30H27NO3", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[CH-]=CC1=CC=[C+]C=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccc(/C=C/c3ccc(C(C)=O)cc3)cc2)c2ccc(OC)cc2)cc1", "lambdaMaxShift": 450, - "molecularWeight": 449.5 + "molecularWeight": 449.55000000000024 }, "2:7:10": { "key": "2:7:10", "chemicalFormula": "C29H27NO2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[CH-]=CC1=CC=[C+]C=C1CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccc(/C=C/c3ccc(C)cc3)cc2)c2ccc(OC)cc2)cc1", "lambdaMaxShift": 380, - "molecularWeight": 421.5 + "molecularWeight": 421.5400000000002 }, "2:8:0": { "key": "2:8:0", - "chemicalFormula": "C20H16N3O2S", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 420, - "molecularWeight": 362.5 + "molecularWeight": 362.4340000000001 }, "2:8:1": { "key": "2:8:1", "chemicalFormula": "C26H20N4O4S", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc([N+](=O)[O-])cc3)c3nsnc23)cc1", "lambdaMaxShift": 525, - "molecularWeight": 484.6 + "molecularWeight": 484.5370000000002 }, "2:8:2": { "key": "2:8:2", - "chemicalFormula": "C28H22N4O2S", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 470, - "molecularWeight": 478.6 + "molecularWeight": 478.57700000000017 }, "2:8:3": { "key": "2:8:3", "chemicalFormula": "C27H20N4O2S", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2N#CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc(C#N)cc3)c3nsnc23)cc1", "lambdaMaxShift": 495, - "molecularWeight": 464.6 + "molecularWeight": 464.5500000000002 }, "2:8:4": { "key": "2:8:4", "chemicalFormula": "C24H19N3O2S2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2[C+]1=CSC=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccsc3)c3nsnc23)cc1", "lambdaMaxShift": 450, - "molecularWeight": 445.6 + "molecularWeight": 445.56900000000013 }, "2:8:5": { "key": "2:8:5", "chemicalFormula": "C25H20N4O2S", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2[C+]1=NC=CC=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccccn3)c3nsnc23)cc1", "lambdaMaxShift": 480, - "molecularWeight": 440.6 + "molecularWeight": 440.52800000000013 }, "2:8:6": { "key": "2:8:6", "chemicalFormula": "C27H23N3O3S", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)c3nsnc23)cc1", "lambdaMaxShift": 420, - "molecularWeight": 469.6 + "molecularWeight": 469.5660000000002 }, "2:8:7": { "key": "2:8:7", "chemicalFormula": "C24H19N5O2S", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2[C+]1=NC=CN=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3cnccn3)c3nsnc23)cc1", "lambdaMaxShift": 495, - "molecularWeight": 441.6 + "molecularWeight": 441.51600000000013 }, "2:8:8": { "key": "2:8:8", "chemicalFormula": "C25H19N5O4S", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc([N+](=O)[O-])cn3)c3nsnc23)cc1", "lambdaMaxShift": 540, - "molecularWeight": 485.6 + "molecularWeight": 485.5250000000002 }, "2:8:9": { "key": "2:8:9", "chemicalFormula": "C28H23N3O3S", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2O=C(C)C1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc(C(C)=O)cc3)c3nsnc23)cc1", "lambdaMaxShift": 500, - "molecularWeight": 481.6 + "molecularWeight": 481.5770000000002 }, "2:8:10": { "key": "2:8:10", "chemicalFormula": "C27H23N3O2S", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc(C)cc3)c3nsnc23)cc1", "lambdaMaxShift": 430, - "molecularWeight": 453.6 + "molecularWeight": 453.5670000000002 }, "2:9:0": { "key": "2:9:0", - "chemicalFormula": "C20H18NO2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=C[C-]=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 310, - "molecularWeight": 304.4 + "molecularWeight": 304.369 }, "2:9:1": { "key": "2:9:1", "chemicalFormula": "C26H22N2O4", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=C[C-]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2cccc(-c3ccc([N+](=O)[O-])cc3)c2)cc1", "lambdaMaxShift": 415, - "molecularWeight": 426.5 + "molecularWeight": 426.47200000000015 }, "2:9:2": { "key": "2:9:2", - "chemicalFormula": "C28H24N2O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=C[C-]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 360, - "molecularWeight": 420.5 + "molecularWeight": 420.5120000000001 }, "2:9:3": { "key": "2:9:3", "chemicalFormula": "C27H22N2O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=C[C-]=C1N#CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2cccc(-c3ccc(C#N)cc3)c2)cc1", "lambdaMaxShift": 385, - "molecularWeight": 406.5 + "molecularWeight": 406.4850000000001 }, "2:9:4": { "key": "2:9:4", "chemicalFormula": "C24H21NO2S", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=C[C-]=C1[C+]1=CSC=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2cccc(-c3ccsc3)c2)cc1", "lambdaMaxShift": 340, - "molecularWeight": 387.5 + "molecularWeight": 387.5040000000001 }, "2:9:5": { "key": "2:9:5", "chemicalFormula": "C25H22N2O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=C[C-]=C1[C+]1=NC=CC=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2cccc(-c3ccccn3)c2)cc1", "lambdaMaxShift": 370, - "molecularWeight": 382.5 + "molecularWeight": 382.4630000000001 }, "2:9:6": { "key": "2:9:6", "chemicalFormula": "C27H25NO3", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=C[C-]=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2cccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)c2)cc1", "lambdaMaxShift": 310, - "molecularWeight": 411.5 + "molecularWeight": 411.50100000000015 }, "2:9:7": { "key": "2:9:7", "chemicalFormula": "C24H21N3O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=C[C-]=C1[C+]1=NC=CN=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2cccc(-c3cnccn3)c2)cc1", "lambdaMaxShift": 385, - "molecularWeight": 383.5 + "molecularWeight": 383.4510000000001 }, "2:9:8": { "key": "2:9:8", "chemicalFormula": "C25H21N3O4", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=C[C-]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2cccc(-c3ccc([N+](=O)[O-])cn3)c2)cc1", "lambdaMaxShift": 430, - "molecularWeight": 427.5 + "molecularWeight": 427.46000000000015 }, "2:9:9": { "key": "2:9:9", "chemicalFormula": "C28H25NO3", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=C[C-]=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2cccc(-c3ccc(C(C)=O)cc3)c2)cc1", "lambdaMaxShift": 390, - "molecularWeight": 423.5 + "molecularWeight": 423.51200000000017 }, "2:9:10": { "key": "2:9:10", "chemicalFormula": "C27H25NO2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1[C+]1=CC=C[C-]=C1CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2cccc(-c3ccc(C)cc3)c2)cc1", "lambdaMaxShift": 320, - "molecularWeight": 395.5 + "molecularWeight": 395.5020000000001 }, "2:10:0": { "key": "2:10:0", - "chemicalFormula": "C20H17FNO2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1FC1=C[C-]=C[C+]=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 300, - "molecularWeight": 322.4 + "molecularWeight": 322.3590000000001 }, "2:10:1": { "key": "2:10:1", "chemicalFormula": "C26H21FN2O4", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1FC1=C[C-]=C[C+]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2cc(F)cc(-c3ccc([N+](=O)[O-])cc3)c2)cc1", "lambdaMaxShift": 405, - "molecularWeight": 444.5 + "molecularWeight": 444.4620000000002 }, "2:10:2": { "key": "2:10:2", - "chemicalFormula": "C28H23FN2O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1FC1=C[C-]=C[C+]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 350, - "molecularWeight": 438.5 + "molecularWeight": 438.5020000000002 }, "2:10:3": { "key": "2:10:3", "chemicalFormula": "C27H21FN2O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1FC1=C[C-]=C[C+]=C1N#CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2cc(F)cc(-c3ccc(C#N)cc3)c2)cc1", "lambdaMaxShift": 375, - "molecularWeight": 424.5 + "molecularWeight": 424.4750000000002 }, "2:10:4": { "key": "2:10:4", "chemicalFormula": "C24H20FNO2S", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1FC1=C[C-]=C[C+]=C1[C+]1=CSC=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2cc(F)cc(-c3ccsc3)c2)cc1", "lambdaMaxShift": 330, - "molecularWeight": 405.5 + "molecularWeight": 405.49400000000014 }, "2:10:5": { "key": "2:10:5", "chemicalFormula": "C25H21FN2O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1FC1=C[C-]=C[C+]=C1[C+]1=NC=CC=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2cc(F)cc(-c3ccccn3)c2)cc1", "lambdaMaxShift": 360, - "molecularWeight": 400.5 + "molecularWeight": 400.45300000000015 }, "2:10:6": { "key": "2:10:6", "chemicalFormula": "C27H24FNO3", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1FC1=C[C-]=C[C+]=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2cc(F)cc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)c2)cc1", "lambdaMaxShift": 300, - "molecularWeight": 429.5 + "molecularWeight": 429.4910000000002 }, "2:10:7": { "key": "2:10:7", "chemicalFormula": "C24H20FN3O2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1FC1=C[C-]=C[C+]=C1[C+]1=NC=CN=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2cc(F)cc(-c3cnccn3)c2)cc1", "lambdaMaxShift": 375, - "molecularWeight": 401.5 + "molecularWeight": 401.44100000000014 }, "2:10:8": { "key": "2:10:8", "chemicalFormula": "C25H20FN3O4", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1FC1=C[C-]=C[C+]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2cc(F)cc(-c3ccc([N+](=O)[O-])cn3)c2)cc1", "lambdaMaxShift": 420, - "molecularWeight": 445.5 + "molecularWeight": 445.4500000000002 }, "2:10:9": { "key": "2:10:9", "chemicalFormula": "C28H24FNO3", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1FC1=C[C-]=C[C+]=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2cc(F)cc(-c3ccc(C(C)=O)cc3)c2)cc1", "lambdaMaxShift": 380, - "molecularWeight": 441.5 + "molecularWeight": 441.50200000000024 }, "2:10:10": { "key": "2:10:10", "chemicalFormula": "C27H24FNO2", - "smiles": "COC1=CC=C([N-]C2=CC=C(OC)C=C2)C=C1FC1=C[C-]=C[C+]=C1CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccc(OC)cc2)c2cc(F)cc(-c3ccc(C)cc3)c2)cc1", "lambdaMaxShift": 310, - "molecularWeight": 413.5 + "molecularWeight": 413.4920000000002 }, "3:0:0": { "key": "3:0:0", "chemicalFormula": "C14H14N", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1", + "smiles": "Cc1ccc([N-]c2ccc(C)cc2)cc1", "lambdaMaxShift": 285, - "molecularWeight": 196.3 + "molecularWeight": 196.27300000000002 }, "3:0:1": { "key": "3:0:1", - "chemicalFormula": "C20H18N2O2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 390, - "molecularWeight": 318.4 + "molecularWeight": 318.3760000000001 }, "3:0:2": { "key": "3:0:2", - "chemicalFormula": "C22H20N2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 335, - "molecularWeight": 312.4 + "molecularWeight": 312.41600000000005 }, "3:0:3": { "key": "3:0:3", - "chemicalFormula": "C21H18N2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 360, - "molecularWeight": 298.4 + "molecularWeight": 298.38900000000007 }, "3:0:4": { "key": "3:0:4", - "chemicalFormula": "C18H17NS", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 315, - "molecularWeight": 279.4 + "molecularWeight": 279.408 }, "3:0:5": { "key": "3:0:5", - "chemicalFormula": "C19H18N2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 345, - "molecularWeight": 274.4 + "molecularWeight": 274.367 }, "3:0:6": { "key": "3:0:6", - "chemicalFormula": "C21H21NO", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 285, - "molecularWeight": 303.4 + "molecularWeight": 303.40500000000003 }, "3:0:7": { "key": "3:0:7", - "chemicalFormula": "C18H17N3", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 360, - "molecularWeight": 275.4 + "molecularWeight": 275.355 }, "3:0:8": { "key": "3:0:8", - "chemicalFormula": "C19H17N3O2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 405, - "molecularWeight": 319.4 + "molecularWeight": 319.3640000000001 }, "3:0:9": { "key": "3:0:9", - "chemicalFormula": "C22H21NO", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 365, - "molecularWeight": 315.4 + "molecularWeight": 315.41600000000005 }, "3:0:10": { "key": "3:0:10", - "chemicalFormula": "C21H21N", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 295, - "molecularWeight": 287.4 + "molecularWeight": 287.40600000000006 }, "3:1:0": { "key": "3:1:0", - "chemicalFormula": "C20H18N", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=[C-]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 335, - "molecularWeight": 272.4 + "molecularWeight": 272.37100000000004 }, "3:1:1": { "key": "3:1:1", "chemicalFormula": "C26H22N2O2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=[C-]C=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)cc1", "lambdaMaxShift": 440, - "molecularWeight": 394.5 + "molecularWeight": 394.47400000000016 }, "3:1:2": { "key": "3:1:2", - "chemicalFormula": "C28H24N2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=[C-]C=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 385, - "molecularWeight": 388.5 + "molecularWeight": 388.5140000000001 }, "3:1:3": { "key": "3:1:3", "chemicalFormula": "C27H22N2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=[C-]C=C1N#CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(C#N)cc3)cc2)cc1", "lambdaMaxShift": 410, - "molecularWeight": 374.5 + "molecularWeight": 374.48700000000014 }, "3:1:4": { "key": "3:1:4", "chemicalFormula": "C24H21NS", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=[C-]C=C1[C+]1=CSC=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccsc3)cc2)cc1", "lambdaMaxShift": 365, - "molecularWeight": 355.5 + "molecularWeight": 355.5060000000001 }, "3:1:5": { "key": "3:1:5", "chemicalFormula": "C25H22N2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=[C-]C=C1[C+]1=NC=CC=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccccn3)cc2)cc1", "lambdaMaxShift": 395, - "molecularWeight": 350.5 + "molecularWeight": 350.4650000000001 }, "3:1:6": { "key": "3:1:6", "chemicalFormula": "C27H25NO", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=[C-]C=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc1", "lambdaMaxShift": 335, - "molecularWeight": 379.5 + "molecularWeight": 379.50300000000016 }, "3:1:7": { "key": "3:1:7", "chemicalFormula": "C24H21N3", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=[C-]C=C1[C+]1=NC=CN=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnccn3)cc2)cc1", "lambdaMaxShift": 410, - "molecularWeight": 351.5 + "molecularWeight": 351.4530000000001 }, "3:1:8": { "key": "3:1:8", "chemicalFormula": "C25H21N3O2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=[C-]C=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc([N+](=O)[O-])cn3)cc2)cc1", "lambdaMaxShift": 455, - "molecularWeight": 395.5 + "molecularWeight": 395.46200000000016 }, "3:1:9": { "key": "3:1:9", "chemicalFormula": "C28H25NO", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=[C-]C=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc1", "lambdaMaxShift": 415, - "molecularWeight": 391.5 + "molecularWeight": 391.5140000000002 }, "3:1:10": { "key": "3:1:10", "chemicalFormula": "C27H25N", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=[C-]C=C1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc1", "lambdaMaxShift": 345, - "molecularWeight": 363.5 + "molecularWeight": 363.50400000000013 }, "3:2:0": { "key": "3:2:0", - "chemicalFormula": "C20H18N", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=CC=[C-]1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 305, - "molecularWeight": 272.4 + "molecularWeight": 272.37100000000004 }, "3:2:1": { "key": "3:2:1", "chemicalFormula": "C26H22N2O2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccccc2-c2ccc([N+](=O)[O-])cc2)cc1", "lambdaMaxShift": 410, - "molecularWeight": 394.5 + "molecularWeight": 394.47400000000016 }, "3:2:2": { "key": "3:2:2", - "chemicalFormula": "C28H24N2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 355, - "molecularWeight": 388.5 + "molecularWeight": 388.5140000000001 }, "3:2:3": { "key": "3:2:3", "chemicalFormula": "C27H22N2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=CC=[C-]1N#CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccccc2-c2ccc(C#N)cc2)cc1", "lambdaMaxShift": 380, - "molecularWeight": 374.5 + "molecularWeight": 374.48700000000014 }, "3:2:4": { "key": "3:2:4", "chemicalFormula": "C24H21NS", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=CC=[C-]1[C+]1=CSC=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccccc2-c2ccsc2)cc1", "lambdaMaxShift": 335, - "molecularWeight": 355.5 + "molecularWeight": 355.5060000000001 }, "3:2:5": { "key": "3:2:5", "chemicalFormula": "C25H22N2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=CC=[C-]1[C+]1=NC=CC=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccccc2-c2ccccn2)cc1", "lambdaMaxShift": 365, - "molecularWeight": 350.5 + "molecularWeight": 350.4650000000001 }, "3:2:6": { "key": "3:2:6", "chemicalFormula": "C27H25NO", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=CC=[C-]1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccccc2N(c2ccc(C)cc2)c2ccc(C)cc2)cc1", "lambdaMaxShift": 305, - "molecularWeight": 379.5 + "molecularWeight": 379.50300000000016 }, "3:2:7": { "key": "3:2:7", "chemicalFormula": "C24H21N3", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=CC=[C-]1[C+]1=NC=CN=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccccc2-c2cnccn2)cc1", "lambdaMaxShift": 380, - "molecularWeight": 351.5 + "molecularWeight": 351.4530000000001 }, "3:2:8": { "key": "3:2:8", "chemicalFormula": "C25H21N3O2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccccc2-c2ccc([N+](=O)[O-])cn2)cc1", "lambdaMaxShift": 425, - "molecularWeight": 395.5 + "molecularWeight": 395.46200000000016 }, "3:2:9": { "key": "3:2:9", "chemicalFormula": "C28H25NO", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2ccccc2N(c2ccc(C)cc2)c2ccc(C)cc2)cc1", "lambdaMaxShift": 385, - "molecularWeight": 391.5 + "molecularWeight": 391.5140000000002 }, "3:2:10": { "key": "3:2:10", "chemicalFormula": "C27H25N", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=CC=[C-]1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2ccccc2N(c2ccc(C)cc2)c2ccc(C)cc2)cc1", "lambdaMaxShift": 315, - "molecularWeight": 363.5 + "molecularWeight": 363.50400000000013 }, "3:3:0": { "key": "3:3:0", - "chemicalFormula": "C28H22N", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=CC=[C-]1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 395, - "molecularWeight": 372.5 + "molecularWeight": 272.37100000000004 }, "3:3:1": { "key": "3:3:1", "chemicalFormula": "C34H26N2O2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(-c3ccc([N+](=O)[O-])cc3)c3ccccc23)cc1", "lambdaMaxShift": 500, - "molecularWeight": 494.6 + "molecularWeight": 394.47400000000016 }, "3:3:2": { "key": "3:3:2", - "chemicalFormula": "C36H28N2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 445, - "molecularWeight": 488.6 + "molecularWeight": 388.5140000000001 }, "3:3:3": { "key": "3:3:3", "chemicalFormula": "C35H26N2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=CC=[C-]1N#CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(-c3ccc(C#N)cc3)c3ccccc23)cc1", "lambdaMaxShift": 470, - "molecularWeight": 474.6 + "molecularWeight": 374.48700000000014 }, "3:3:4": { "key": "3:3:4", "chemicalFormula": "C32H25NS", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=CC=[C-]1[C+]1=CSC=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(-c3ccsc3)c3ccccc23)cc1", "lambdaMaxShift": 425, - "molecularWeight": 455.6 + "molecularWeight": 355.5060000000001 }, "3:3:5": { "key": "3:3:5", "chemicalFormula": "C33H26N2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=CC=[C-]1[C+]1=NC=CC=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(-c3ccccn3)c3ccccc23)cc1", "lambdaMaxShift": 455, - "molecularWeight": 450.6 + "molecularWeight": 350.4650000000001 }, "3:3:6": { "key": "3:3:6", "chemicalFormula": "C35H29NO", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=CC=[C-]1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2c3ccccc3c(N(c3ccc(C)cc3)c3ccc(C)cc3)c3ccccc23)cc1", "lambdaMaxShift": 395, - "molecularWeight": 479.6 + "molecularWeight": 379.50300000000016 }, "3:3:7": { "key": "3:3:7", "chemicalFormula": "C32H25N3", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=CC=[C-]1[C+]1=NC=CN=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(-c3cnccn3)c3ccccc23)cc1", "lambdaMaxShift": 470, - "molecularWeight": 451.6 + "molecularWeight": 351.4530000000001 }, "3:3:8": { "key": "3:3:8", "chemicalFormula": "C33H25N3O2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(-c3ccc([N+](=O)[O-])cn3)c3ccccc23)cc1", "lambdaMaxShift": 515, - "molecularWeight": 495.6 + "molecularWeight": 395.46200000000016 }, "3:3:9": { "key": "3:3:9", "chemicalFormula": "C36H29NO", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2c3ccccc3c(N(c3ccc(C)cc3)c3ccc(C)cc3)c3ccccc23)cc1", "lambdaMaxShift": 475, - "molecularWeight": 491.6 + "molecularWeight": 391.5140000000002 }, "3:3:10": { "key": "3:3:10", "chemicalFormula": "C35H29N", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=CC=[C-]1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2c3ccccc3c(N(c3ccc(C)cc3)c3ccc(C)cc3)c3ccccc23)cc1", "lambdaMaxShift": 405, - "molecularWeight": 463.6 + "molecularWeight": 363.50400000000013 }, "3:4:0": { "key": "3:4:0", - "chemicalFormula": "C21H20NO", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1COC1=C[C-]=C[C+]=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 305, - "molecularWeight": 302.4 + "molecularWeight": 302.39700000000005 }, "3:4:1": { "key": "3:4:1", "chemicalFormula": "C27H24N2O3", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1COC1=C[C-]=C[C+]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "COc1cc(-c2ccc([N+](=O)[O-])cc2)cc(N(c2ccc(C)cc2)c2ccc(C)cc2)c1", "lambdaMaxShift": 410, - "molecularWeight": 424.5 + "molecularWeight": 424.50000000000017 }, "3:4:2": { "key": "3:4:2", - "chemicalFormula": "C29H26N2O", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1COC1=C[C-]=C[C+]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 355, - "molecularWeight": 418.5 + "molecularWeight": 418.54000000000013 }, "3:4:3": { "key": "3:4:3", "chemicalFormula": "C28H24N2O", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1COC1=C[C-]=C[C+]=C1N#CC1=CC=[C+]C=C1", + "smiles": "COc1cc(-c2ccc(C#N)cc2)cc(N(c2ccc(C)cc2)c2ccc(C)cc2)c1", "lambdaMaxShift": 380, - "molecularWeight": 404.5 + "molecularWeight": 404.51300000000015 }, "3:4:4": { "key": "3:4:4", "chemicalFormula": "C25H23NOS", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1COC1=C[C-]=C[C+]=C1[C+]1=CSC=C1", + "smiles": "COc1cc(-c2ccsc2)cc(N(c2ccc(C)cc2)c2ccc(C)cc2)c1", "lambdaMaxShift": 335, - "molecularWeight": 385.5 + "molecularWeight": 385.5320000000001 }, "3:4:5": { "key": "3:4:5", "chemicalFormula": "C26H24N2O", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1COC1=C[C-]=C[C+]=C1[C+]1=NC=CC=C1", + "smiles": "COc1cc(-c2ccccn2)cc(N(c2ccc(C)cc2)c2ccc(C)cc2)c1", "lambdaMaxShift": 365, - "molecularWeight": 380.5 + "molecularWeight": 380.4910000000001 }, "3:4:6": { "key": "3:4:6", "chemicalFormula": "C28H27NO2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1COC1=C[C-]=C[C+]=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2cc(OC)cc(N(c3ccc(C)cc3)c3ccc(C)cc3)c2)cc1", "lambdaMaxShift": 305, - "molecularWeight": 409.5 + "molecularWeight": 409.52900000000017 }, "3:4:7": { "key": "3:4:7", "chemicalFormula": "C25H23N3O", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1COC1=C[C-]=C[C+]=C1[C+]1=NC=CN=C1", + "smiles": "COc1cc(-c2cnccn2)cc(N(c2ccc(C)cc2)c2ccc(C)cc2)c1", "lambdaMaxShift": 380, - "molecularWeight": 381.5 + "molecularWeight": 381.4790000000001 }, "3:4:8": { "key": "3:4:8", "chemicalFormula": "C26H23N3O3", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1COC1=C[C-]=C[C+]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "COc1cc(-c2ccc([N+](=O)[O-])cn2)cc(N(c2ccc(C)cc2)c2ccc(C)cc2)c1", "lambdaMaxShift": 425, - "molecularWeight": 425.5 + "molecularWeight": 425.48800000000017 }, "3:4:9": { "key": "3:4:9", "chemicalFormula": "C29H27NO2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1COC1=C[C-]=C[C+]=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "COc1cc(-c2ccc(C(C)=O)cc2)cc(N(c2ccc(C)cc2)c2ccc(C)cc2)c1", "lambdaMaxShift": 385, - "molecularWeight": 421.5 + "molecularWeight": 421.5400000000002 }, "3:4:10": { "key": "3:4:10", "chemicalFormula": "C28H27NO", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1COC1=C[C-]=C[C+]=C1CC1=CC=[C+]C=C1", + "smiles": "COc1cc(-c2ccc(C)cc2)cc(N(c2ccc(C)cc2)c2ccc(C)cc2)c1", "lambdaMaxShift": 315, - "molecularWeight": 393.5 + "molecularWeight": 393.53000000000014 }, "3:5:0": { "key": "3:5:0", - "chemicalFormula": "C24H20N", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 310, - "molecularWeight": 322.5 + "molecularWeight": 322.4310000000001 }, "3:5:1": { "key": "3:5:1", "chemicalFormula": "C30H24N2O2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccc3ccc(-c4ccc([N+](=O)[O-])cc4)cc3c2)cc1", "lambdaMaxShift": 415, - "molecularWeight": 444.6 + "molecularWeight": 444.5340000000002 }, "3:5:2": { "key": "3:5:2", - "chemicalFormula": "C32H26N2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 360, - "molecularWeight": 438.6 + "molecularWeight": 438.5740000000002 }, "3:5:3": { "key": "3:5:3", "chemicalFormula": "C31H24N2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2N#CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccc3ccc(-c4ccc(C#N)cc4)cc3c2)cc1", "lambdaMaxShift": 385, - "molecularWeight": 424.6 + "molecularWeight": 424.5470000000002 }, "3:5:4": { "key": "3:5:4", "chemicalFormula": "C28H23NS", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=CSC=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccc3ccc(-c4ccsc4)cc3c2)cc1", "lambdaMaxShift": 340, - "molecularWeight": 405.6 + "molecularWeight": 405.56600000000014 }, "3:5:5": { "key": "3:5:5", "chemicalFormula": "C29H24N2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=NC=CC=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccc3ccc(-c4ccccn4)cc3c2)cc1", "lambdaMaxShift": 370, - "molecularWeight": 400.6 + "molecularWeight": 400.52500000000015 }, "3:5:6": { "key": "3:5:6", "chemicalFormula": "C31H27NO", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccc3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3c2)cc1", "lambdaMaxShift": 310, - "molecularWeight": 429.6 + "molecularWeight": 429.5630000000002 }, "3:5:7": { "key": "3:5:7", "chemicalFormula": "C28H23N3", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=NC=CN=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccc3ccc(-c4cnccn4)cc3c2)cc1", "lambdaMaxShift": 385, - "molecularWeight": 401.6 + "molecularWeight": 401.51300000000015 }, "3:5:8": { "key": "3:5:8", "chemicalFormula": "C29H23N3O2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccc3ccc(-c4ccc([N+](=O)[O-])cn4)cc3c2)cc1", "lambdaMaxShift": 430, - "molecularWeight": 445.6 + "molecularWeight": 445.5220000000002 }, "3:5:9": { "key": "3:5:9", "chemicalFormula": "C32H27NO", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2ccc3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3c2)cc1", "lambdaMaxShift": 390, - "molecularWeight": 441.6 + "molecularWeight": 441.57400000000024 }, "3:5:10": { "key": "3:5:10", "chemicalFormula": "C31H27N", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2ccc3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3c2)cc1", "lambdaMaxShift": 320, - "molecularWeight": 413.6 + "molecularWeight": 413.5640000000002 }, "3:6:0": { "key": "3:6:0", - "chemicalFormula": "C24H20N", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 365, - "molecularWeight": 322.5 + "molecularWeight": 322.4310000000001 }, "3:6:1": { "key": "3:6:1", "chemicalFormula": "C30H24N2O2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc([N+](=O)[O-])cc3)c3ccccc23)cc1", "lambdaMaxShift": 470, - "molecularWeight": 444.6 + "molecularWeight": 444.5340000000002 }, "3:6:2": { "key": "3:6:2", - "chemicalFormula": "C32H26N2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 415, - "molecularWeight": 438.6 + "molecularWeight": 438.5740000000002 }, "3:6:3": { "key": "3:6:3", "chemicalFormula": "C31H24N2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1N#CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(C#N)cc3)c3ccccc23)cc1", "lambdaMaxShift": 440, - "molecularWeight": 424.6 + "molecularWeight": 424.5470000000002 }, "3:6:4": { "key": "3:6:4", "chemicalFormula": "C28H23NS", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=CSC=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccsc3)c3ccccc23)cc1", "lambdaMaxShift": 395, - "molecularWeight": 405.6 + "molecularWeight": 405.56600000000014 }, "3:6:5": { "key": "3:6:5", "chemicalFormula": "C29H24N2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=NC=CC=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccccn3)c3ccccc23)cc1", "lambdaMaxShift": 425, - "molecularWeight": 400.6 + "molecularWeight": 400.52500000000015 }, "3:6:6": { "key": "3:6:6", "chemicalFormula": "C31H27NO", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)c3ccccc23)cc1", "lambdaMaxShift": 365, - "molecularWeight": 429.6 + "molecularWeight": 429.5630000000002 }, "3:6:7": { "key": "3:6:7", "chemicalFormula": "C28H23N3", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=NC=CN=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnccn3)c3ccccc23)cc1", "lambdaMaxShift": 440, - "molecularWeight": 401.6 + "molecularWeight": 401.51300000000015 }, "3:6:8": { "key": "3:6:8", "chemicalFormula": "C29H23N3O2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc([N+](=O)[O-])cn3)c3ccccc23)cc1", "lambdaMaxShift": 485, - "molecularWeight": 445.6 + "molecularWeight": 445.5220000000002 }, "3:6:9": { "key": "3:6:9", "chemicalFormula": "C32H27NO", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)c3ccccc23)cc1", "lambdaMaxShift": 445, - "molecularWeight": 441.6 + "molecularWeight": 441.57400000000024 }, "3:6:10": { "key": "3:6:10", "chemicalFormula": "C31H27N", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)c3ccccc23)cc1", "lambdaMaxShift": 375, - "molecularWeight": 413.6 + "molecularWeight": 413.5640000000002 }, "3:7:0": { "key": "3:7:0", - "chemicalFormula": "C22H20N", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[CH-]=CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 355, - "molecularWeight": 298.4 + "molecularWeight": 298.40900000000005 }, "3:7:1": { "key": "3:7:1", "chemicalFormula": "C28H24N2O2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[CH-]=CC1=CC=[C+]C=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C/c3ccc([N+](=O)[O-])cc3)cc2)cc1", "lambdaMaxShift": 460, - "molecularWeight": 420.5 + "molecularWeight": 420.51200000000017 }, "3:7:2": { "key": "3:7:2", - "chemicalFormula": "C30H26N2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[CH-]=CC1=CC=[C+]C=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 405, - "molecularWeight": 414.5 + "molecularWeight": 414.55200000000013 }, "3:7:3": { "key": "3:7:3", "chemicalFormula": "C29H24N2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[CH-]=CC1=CC=[C+]C=C1N#CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C/c3ccc(C#N)cc3)cc2)cc1", "lambdaMaxShift": 430, - "molecularWeight": 400.5 + "molecularWeight": 400.52500000000015 }, "3:7:4": { "key": "3:7:4", "chemicalFormula": "C26H23NS", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[CH-]=CC1=CC=[C+]C=C1[C+]1=CSC=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C/c3ccsc3)cc2)cc1", "lambdaMaxShift": 385, - "molecularWeight": 381.5 + "molecularWeight": 381.5440000000001 }, "3:7:5": { "key": "3:7:5", "chemicalFormula": "C27H24N2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[CH-]=CC1=CC=[C+]C=C1[C+]1=NC=CC=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C/c3ccccn3)cc2)cc1", "lambdaMaxShift": 415, - "molecularWeight": 376.5 + "molecularWeight": 376.5030000000001 }, "3:7:6": { "key": "3:7:6", "chemicalFormula": "C29H27NO", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[CH-]=CC1=CC=[C+]C=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(/C=C/c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc1", "lambdaMaxShift": 355, - "molecularWeight": 405.5 + "molecularWeight": 405.54100000000017 }, "3:7:7": { "key": "3:7:7", "chemicalFormula": "C26H23N3", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[CH-]=CC1=CC=[C+]C=C1[C+]1=NC=CN=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C/c3cnccn3)cc2)cc1", "lambdaMaxShift": 430, - "molecularWeight": 377.5 + "molecularWeight": 377.4910000000001 }, "3:7:8": { "key": "3:7:8", "chemicalFormula": "C27H23N3O2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[CH-]=CC1=CC=[C+]C=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C/c3ccc([N+](=O)[O-])cn3)cc2)cc1", "lambdaMaxShift": 475, - "molecularWeight": 421.5 + "molecularWeight": 421.50000000000017 }, "3:7:9": { "key": "3:7:9", "chemicalFormula": "C30H27NO", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[CH-]=CC1=CC=[C+]C=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(/C=C/c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc1", "lambdaMaxShift": 435, - "molecularWeight": 417.5 + "molecularWeight": 417.5520000000002 }, "3:7:10": { "key": "3:7:10", "chemicalFormula": "C29H27N", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[CH-]=CC1=CC=[C+]C=C1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(/C=C/c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc1", "lambdaMaxShift": 365, - "molecularWeight": 389.5 + "molecularWeight": 389.54200000000014 }, "3:8:0": { "key": "3:8:0", - "chemicalFormula": "C20H16N3S", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 405, - "molecularWeight": 330.5 + "molecularWeight": 330.4360000000001 }, "3:8:1": { "key": "3:8:1", "chemicalFormula": "C26H20N4O2S", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc([N+](=O)[O-])cc3)c3nsnc23)cc1", "lambdaMaxShift": 510, - "molecularWeight": 452.6 + "molecularWeight": 452.5390000000002 }, "3:8:2": { "key": "3:8:2", - "chemicalFormula": "C28H22N4S", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 455, - "molecularWeight": 446.6 + "molecularWeight": 446.5790000000002 }, "3:8:3": { "key": "3:8:3", "chemicalFormula": "C27H20N4S", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2N#CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(C#N)cc3)c3nsnc23)cc1", "lambdaMaxShift": 480, - "molecularWeight": 432.6 + "molecularWeight": 432.5520000000002 }, "3:8:4": { "key": "3:8:4", "chemicalFormula": "C24H19N3S2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2[C+]1=CSC=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccsc3)c3nsnc23)cc1", "lambdaMaxShift": 435, - "molecularWeight": 413.6 + "molecularWeight": 413.57100000000014 }, "3:8:5": { "key": "3:8:5", "chemicalFormula": "C25H20N4S", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2[C+]1=NC=CC=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccccn3)c3nsnc23)cc1", "lambdaMaxShift": 465, - "molecularWeight": 408.6 + "molecularWeight": 408.53000000000014 }, "3:8:6": { "key": "3:8:6", "chemicalFormula": "C27H23N3OS", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)c3nsnc23)cc1", "lambdaMaxShift": 405, - "molecularWeight": 437.6 + "molecularWeight": 437.5680000000002 }, "3:8:7": { "key": "3:8:7", "chemicalFormula": "C24H19N5S", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2[C+]1=NC=CN=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cnccn3)c3nsnc23)cc1", "lambdaMaxShift": 480, - "molecularWeight": 409.6 + "molecularWeight": 409.51800000000014 }, "3:8:8": { "key": "3:8:8", "chemicalFormula": "C25H19N5O2S", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc([N+](=O)[O-])cn3)c3nsnc23)cc1", "lambdaMaxShift": 525, - "molecularWeight": 453.6 + "molecularWeight": 453.5270000000002 }, "3:8:9": { "key": "3:8:9", "chemicalFormula": "C28H23N3OS", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)c3nsnc23)cc1", "lambdaMaxShift": 485, - "molecularWeight": 449.6 + "molecularWeight": 449.57900000000024 }, "3:8:10": { "key": "3:8:10", "chemicalFormula": "C27H23N3S", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)c3nsnc23)cc1", "lambdaMaxShift": 415, - "molecularWeight": 421.6 + "molecularWeight": 421.5690000000002 }, "3:9:0": { "key": "3:9:0", - "chemicalFormula": "C20H18N", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=C[C-]=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 295, - "molecularWeight": 272.4 + "molecularWeight": 272.37100000000004 }, "3:9:1": { "key": "3:9:1", "chemicalFormula": "C26H22N2O2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=C[C-]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2cccc(-c3ccc([N+](=O)[O-])cc3)c2)cc1", "lambdaMaxShift": 400, - "molecularWeight": 394.5 + "molecularWeight": 394.47400000000016 }, "3:9:2": { "key": "3:9:2", - "chemicalFormula": "C28H24N2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=C[C-]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 345, - "molecularWeight": 388.5 + "molecularWeight": 388.5140000000001 }, "3:9:3": { "key": "3:9:3", "chemicalFormula": "C27H22N2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=C[C-]=C1N#CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2cccc(-c3ccc(C#N)cc3)c2)cc1", "lambdaMaxShift": 370, - "molecularWeight": 374.5 + "molecularWeight": 374.48700000000014 }, "3:9:4": { "key": "3:9:4", "chemicalFormula": "C24H21NS", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=C[C-]=C1[C+]1=CSC=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2cccc(-c3ccsc3)c2)cc1", "lambdaMaxShift": 325, - "molecularWeight": 355.5 + "molecularWeight": 355.5060000000001 }, "3:9:5": { "key": "3:9:5", "chemicalFormula": "C25H22N2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=C[C-]=C1[C+]1=NC=CC=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2cccc(-c3ccccn3)c2)cc1", "lambdaMaxShift": 355, - "molecularWeight": 350.5 + "molecularWeight": 350.4650000000001 }, "3:9:6": { "key": "3:9:6", "chemicalFormula": "C27H25NO", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=C[C-]=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2cccc(N(c3ccc(C)cc3)c3ccc(C)cc3)c2)cc1", "lambdaMaxShift": 295, - "molecularWeight": 379.5 + "molecularWeight": 379.50300000000016 }, "3:9:7": { "key": "3:9:7", "chemicalFormula": "C24H21N3", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=C[C-]=C1[C+]1=NC=CN=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2cccc(-c3cnccn3)c2)cc1", "lambdaMaxShift": 370, - "molecularWeight": 351.5 + "molecularWeight": 351.4530000000001 }, "3:9:8": { "key": "3:9:8", "chemicalFormula": "C25H21N3O2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=C[C-]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2cccc(-c3ccc([N+](=O)[O-])cn3)c2)cc1", "lambdaMaxShift": 415, - "molecularWeight": 395.5 + "molecularWeight": 395.46200000000016 }, "3:9:9": { "key": "3:9:9", "chemicalFormula": "C28H25NO", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=C[C-]=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2cccc(N(c3ccc(C)cc3)c3ccc(C)cc3)c2)cc1", "lambdaMaxShift": 375, - "molecularWeight": 391.5 + "molecularWeight": 391.5140000000002 }, "3:9:10": { "key": "3:9:10", "chemicalFormula": "C27H25N", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1[C+]1=CC=C[C-]=C1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2cccc(N(c3ccc(C)cc3)c3ccc(C)cc3)c2)cc1", "lambdaMaxShift": 305, - "molecularWeight": 363.5 + "molecularWeight": 363.50400000000013 }, "3:10:0": { "key": "3:10:0", - "chemicalFormula": "C20H17FN", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1FC1=C[C-]=C[C+]=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 285, - "molecularWeight": 290.4 + "molecularWeight": 290.36100000000005 }, "3:10:1": { "key": "3:10:1", "chemicalFormula": "C26H21FN2O2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1FC1=C[C-]=C[C+]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2cc(F)cc(-c3ccc([N+](=O)[O-])cc3)c2)cc1", "lambdaMaxShift": 390, - "molecularWeight": 412.5 + "molecularWeight": 412.46400000000017 }, "3:10:2": { "key": "3:10:2", - "chemicalFormula": "C28H23FN2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1FC1=C[C-]=C[C+]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 335, - "molecularWeight": 406.5 + "molecularWeight": 406.50400000000013 }, "3:10:3": { "key": "3:10:3", "chemicalFormula": "C27H21FN2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1FC1=C[C-]=C[C+]=C1N#CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2cc(F)cc(-c3ccc(C#N)cc3)c2)cc1", "lambdaMaxShift": 360, - "molecularWeight": 392.5 + "molecularWeight": 392.47700000000015 }, "3:10:4": { "key": "3:10:4", "chemicalFormula": "C24H20FNS", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1FC1=C[C-]=C[C+]=C1[C+]1=CSC=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2cc(F)cc(-c3ccsc3)c2)cc1", "lambdaMaxShift": 315, - "molecularWeight": 373.5 + "molecularWeight": 373.4960000000001 }, "3:10:5": { "key": "3:10:5", "chemicalFormula": "C25H21FN2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1FC1=C[C-]=C[C+]=C1[C+]1=NC=CC=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2cc(F)cc(-c3ccccn3)c2)cc1", "lambdaMaxShift": 345, - "molecularWeight": 368.5 + "molecularWeight": 368.4550000000001 }, "3:10:6": { "key": "3:10:6", "chemicalFormula": "C27H24FNO", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1FC1=C[C-]=C[C+]=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2cc(F)cc(N(c3ccc(C)cc3)c3ccc(C)cc3)c2)cc1", "lambdaMaxShift": 285, - "molecularWeight": 397.5 + "molecularWeight": 397.49300000000017 }, "3:10:7": { "key": "3:10:7", "chemicalFormula": "C24H20FN3", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1FC1=C[C-]=C[C+]=C1[C+]1=NC=CN=C1", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2cc(F)cc(-c3cnccn3)c2)cc1", "lambdaMaxShift": 360, - "molecularWeight": 369.5 + "molecularWeight": 369.4430000000001 }, "3:10:8": { "key": "3:10:8", "chemicalFormula": "C25H20FN3O2", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1FC1=C[C-]=C[C+]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "Cc1ccc(N(c2ccc(C)cc2)c2cc(F)cc(-c3ccc([N+](=O)[O-])cn3)c2)cc1", "lambdaMaxShift": 405, - "molecularWeight": 413.5 + "molecularWeight": 413.45200000000017 }, "3:10:9": { "key": "3:10:9", "chemicalFormula": "C28H24FNO", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1FC1=C[C-]=C[C+]=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2cc(F)cc(N(c3ccc(C)cc3)c3ccc(C)cc3)c2)cc1", "lambdaMaxShift": 365, - "molecularWeight": 409.5 + "molecularWeight": 409.5040000000002 }, "3:10:10": { "key": "3:10:10", "chemicalFormula": "C27H24FN", - "smiles": "CC1=CC=C([N-]C2=CC=C(C)C=C2)C=C1FC1=C[C-]=C[C+]=C1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2cc(F)cc(N(c3ccc(C)cc3)c3ccc(C)cc3)c2)cc1", "lambdaMaxShift": 295, - "molecularWeight": 381.5 + "molecularWeight": 381.49400000000014 }, "4:0:0": { "key": "4:0:0", "chemicalFormula": "C20H12N", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2", + "smiles": "c1ccc2c(c1)ccc1[n-]c3ccc4ccccc4c3c12", "lambdaMaxShift": 270, - "molecularWeight": 266.3 + "molecularWeight": 266.323 }, "4:0:1": { "key": "4:0:1", - "chemicalFormula": "C26H16N2O2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 375, - "molecularWeight": 388.4 + "molecularWeight": 388.4260000000001 }, "4:0:2": { "key": "4:0:2", - "chemicalFormula": "C28H18N2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 320, - "molecularWeight": 382.4 + "molecularWeight": 382.46600000000007 }, "4:0:3": { "key": "4:0:3", - "chemicalFormula": "C27H16N2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 345, - "molecularWeight": 368.4 + "molecularWeight": 368.4390000000001 }, "4:0:4": { "key": "4:0:4", - "chemicalFormula": "C24H15NS", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 300, - "molecularWeight": 349.4 + "molecularWeight": 349.458 }, "4:0:5": { "key": "4:0:5", - "chemicalFormula": "C25H16N2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 330, - "molecularWeight": 344.4 + "molecularWeight": 344.41700000000003 }, "4:0:6": { "key": "4:0:6", - "chemicalFormula": "C27H19NO", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 270, - "molecularWeight": 373.4 + "molecularWeight": 373.4550000000001 }, "4:0:7": { "key": "4:0:7", - "chemicalFormula": "C24H15N3", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 345, - "molecularWeight": 345.4 + "molecularWeight": 345.40500000000003 }, "4:0:8": { "key": "4:0:8", - "chemicalFormula": "C25H15N3O2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 390, - "molecularWeight": 389.4 + "molecularWeight": 389.4140000000001 }, "4:0:9": { "key": "4:0:9", - "chemicalFormula": "C28H19NO", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 350, - "molecularWeight": 385.4 + "molecularWeight": 385.4660000000001 }, "4:0:10": { "key": "4:0:10", - "chemicalFormula": "C27H19N", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 280, - "molecularWeight": 357.4 + "molecularWeight": 357.4560000000001 }, "4:1:0": { "key": "4:1:0", - "chemicalFormula": "C26H16N", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=[C-]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 320, - "molecularWeight": 342.4 + "molecularWeight": 342.42100000000005 }, "4:1:1": { "key": "4:1:1", - "chemicalFormula": "C32H20N2O2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=[C-]C=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 425, - "molecularWeight": 464.5 + "molecularWeight": 464.52400000000017 }, "4:1:2": { "key": "4:1:2", - "chemicalFormula": "C34H22N2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=[C-]C=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 370, - "molecularWeight": 458.5 + "molecularWeight": 458.56400000000014 }, "4:1:3": { "key": "4:1:3", - "chemicalFormula": "C33H20N2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=[C-]C=C1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 395, - "molecularWeight": 444.5 + "molecularWeight": 444.53700000000015 }, "4:1:4": { "key": "4:1:4", - "chemicalFormula": "C30H19NS", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=[C-]C=C1[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 350, - "molecularWeight": 425.5 + "molecularWeight": 425.5560000000001 }, "4:1:5": { "key": "4:1:5", - "chemicalFormula": "C31H20N2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=[C-]C=C1[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 380, - "molecularWeight": 420.5 + "molecularWeight": 420.5150000000001 }, "4:1:6": { "key": "4:1:6", - "chemicalFormula": "C33H23NO", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=[C-]C=C1COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 320, - "molecularWeight": 449.5 + "molecularWeight": 449.55300000000017 }, "4:1:7": { "key": "4:1:7", - "chemicalFormula": "C30H19N3", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=[C-]C=C1[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 395, - "molecularWeight": 421.5 + "molecularWeight": 421.5030000000001 }, "4:1:8": { "key": "4:1:8", - "chemicalFormula": "C31H19N3O2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=[C-]C=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 440, - "molecularWeight": 465.5 + "molecularWeight": 465.51200000000017 }, "4:1:9": { "key": "4:1:9", - "chemicalFormula": "C34H23NO", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=[C-]C=C1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 400, - "molecularWeight": 461.5 + "molecularWeight": 461.5640000000002 }, "4:1:10": { "key": "4:1:10", - "chemicalFormula": "C33H23N", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=[C-]C=C1CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 330, - "molecularWeight": 433.5 + "molecularWeight": 433.55400000000014 }, "4:2:0": { "key": "4:2:0", - "chemicalFormula": "C26H16N", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=CC=[C-]1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 290, - "molecularWeight": 342.4 + "molecularWeight": 342.42100000000005 }, "4:2:1": { "key": "4:2:1", - "chemicalFormula": "C32H20N2O2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 395, - "molecularWeight": 464.5 + "molecularWeight": 464.52400000000017 }, "4:2:2": { "key": "4:2:2", - "chemicalFormula": "C34H22N2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 340, - "molecularWeight": 458.5 + "molecularWeight": 458.56400000000014 }, "4:2:3": { "key": "4:2:3", - "chemicalFormula": "C33H20N2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=CC=[C-]1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 365, - "molecularWeight": 444.5 + "molecularWeight": 444.53700000000015 }, "4:2:4": { "key": "4:2:4", - "chemicalFormula": "C30H19NS", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=CC=[C-]1[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 320, - "molecularWeight": 425.5 + "molecularWeight": 425.5560000000001 }, "4:2:5": { "key": "4:2:5", - "chemicalFormula": "C31H20N2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=CC=[C-]1[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 350, - "molecularWeight": 420.5 + "molecularWeight": 420.5150000000001 }, "4:2:6": { "key": "4:2:6", - "chemicalFormula": "C33H23NO", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=CC=[C-]1COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 290, - "molecularWeight": 449.5 + "molecularWeight": 449.55300000000017 }, "4:2:7": { "key": "4:2:7", - "chemicalFormula": "C30H19N3", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=CC=[C-]1[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 365, - "molecularWeight": 421.5 + "molecularWeight": 421.5030000000001 }, "4:2:8": { "key": "4:2:8", - "chemicalFormula": "C31H19N3O2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 410, - "molecularWeight": 465.5 + "molecularWeight": 465.51200000000017 }, "4:2:9": { "key": "4:2:9", - "chemicalFormula": "C34H23NO", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 370, - "molecularWeight": 461.5 + "molecularWeight": 461.5640000000002 }, "4:2:10": { "key": "4:2:10", - "chemicalFormula": "C33H23N", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=CC=[C-]1CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 300, - "molecularWeight": 433.5 + "molecularWeight": 433.55400000000014 }, "4:3:0": { "key": "4:3:0", - "chemicalFormula": "C34H20N", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=CC=[C-]1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 380, - "molecularWeight": 442.5 + "molecularWeight": 342.42100000000005 }, "4:3:1": { "key": "4:3:1", - "chemicalFormula": "C40H24N2O2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 485, - "molecularWeight": 564.6 + "molecularWeight": 464.52400000000017 }, "4:3:2": { "key": "4:3:2", - "chemicalFormula": "C42H26N2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 430, - "molecularWeight": 558.6 + "molecularWeight": 458.56400000000014 }, "4:3:3": { "key": "4:3:3", - "chemicalFormula": "C41H24N2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=CC=[C-]1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 455, - "molecularWeight": 544.6 + "molecularWeight": 444.53700000000015 }, "4:3:4": { "key": "4:3:4", - "chemicalFormula": "C38H23NS", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=CC=[C-]1[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 410, - "molecularWeight": 525.6 + "molecularWeight": 425.5560000000001 }, "4:3:5": { "key": "4:3:5", - "chemicalFormula": "C39H24N2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=CC=[C-]1[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 440, - "molecularWeight": 520.6 + "molecularWeight": 420.5150000000001 }, "4:3:6": { "key": "4:3:6", - "chemicalFormula": "C41H27NO", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=CC=[C-]1COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 380, - "molecularWeight": 549.6 + "molecularWeight": 449.55300000000017 }, "4:3:7": { "key": "4:3:7", - "chemicalFormula": "C38H23N3", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=CC=[C-]1[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 455, - "molecularWeight": 521.6 + "molecularWeight": 421.5030000000001 }, "4:3:8": { "key": "4:3:8", - "chemicalFormula": "C39H23N3O2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 500, - "molecularWeight": 565.6 + "molecularWeight": 465.51200000000017 }, "4:3:9": { "key": "4:3:9", - "chemicalFormula": "C42H27NO", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 460, - "molecularWeight": 561.6 + "molecularWeight": 461.5640000000002 }, "4:3:10": { "key": "4:3:10", - "chemicalFormula": "C41H27N", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=CC=[C-]1CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 390, - "molecularWeight": 533.6 + "molecularWeight": 433.55400000000014 }, "4:4:0": { "key": "4:4:0", - "chemicalFormula": "C27H18NO", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2COC1=C[C-]=C[C+]=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 290, - "molecularWeight": 372.4 + "molecularWeight": 372.4470000000001 }, "4:4:1": { "key": "4:4:1", - "chemicalFormula": "C33H22N2O3", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2COC1=C[C-]=C[C+]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 395, - "molecularWeight": 494.5 + "molecularWeight": 494.55000000000024 }, "4:4:2": { "key": "4:4:2", - "chemicalFormula": "C35H24N2O", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2COC1=C[C-]=C[C+]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 340, - "molecularWeight": 488.5 + "molecularWeight": 488.5900000000002 }, "4:4:3": { "key": "4:4:3", - "chemicalFormula": "C34H22N2O", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2COC1=C[C-]=C[C+]=C1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 365, - "molecularWeight": 474.5 + "molecularWeight": 474.5630000000002 }, "4:4:4": { "key": "4:4:4", - "chemicalFormula": "C31H21NOS", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2COC1=C[C-]=C[C+]=C1[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 320, - "molecularWeight": 455.5 + "molecularWeight": 455.58200000000016 }, "4:4:5": { "key": "4:4:5", - "chemicalFormula": "C32H22N2O", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2COC1=C[C-]=C[C+]=C1[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 350, - "molecularWeight": 450.5 + "molecularWeight": 450.54100000000017 }, "4:4:6": { "key": "4:4:6", - "chemicalFormula": "C34H25NO2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2COC1=C[C-]=C[C+]=C1COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 290, - "molecularWeight": 479.5 + "molecularWeight": 479.57900000000024 }, "4:4:7": { "key": "4:4:7", - "chemicalFormula": "C31H21N3O", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2COC1=C[C-]=C[C+]=C1[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 365, - "molecularWeight": 451.5 + "molecularWeight": 451.52900000000017 }, "4:4:8": { "key": "4:4:8", - "chemicalFormula": "C32H21N3O3", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2COC1=C[C-]=C[C+]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 410, - "molecularWeight": 495.5 + "molecularWeight": 495.53800000000024 }, "4:4:9": { "key": "4:4:9", - "chemicalFormula": "C35H25NO2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2COC1=C[C-]=C[C+]=C1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 370, - "molecularWeight": 491.5 + "molecularWeight": 491.59000000000026 }, "4:4:10": { "key": "4:4:10", - "chemicalFormula": "C34H25NO", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2COC1=C[C-]=C[C+]=C1CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 300, - "molecularWeight": 463.5 + "molecularWeight": 463.5800000000002 }, "4:5:0": { "key": "4:5:0", - "chemicalFormula": "C30H18N", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C12=CC=[C+]C=C1C=[C-]C=C2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 295, - "molecularWeight": 392.5 + "molecularWeight": 392.4810000000001 }, "4:5:1": { "key": "4:5:1", - "chemicalFormula": "C36H22N2O2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C12=CC=[C+]C=C1C=[C-]C=C2O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 400, - "molecularWeight": 514.6 + "molecularWeight": 514.5840000000002 }, "4:5:2": { "key": "4:5:2", - "chemicalFormula": "C38H24N2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C12=CC=[C+]C=C1C=[C-]C=C2C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 345, - "molecularWeight": 508.6 + "molecularWeight": 508.6240000000002 }, "4:5:3": { "key": "4:5:3", - "chemicalFormula": "C37H22N2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C12=CC=[C+]C=C1C=[C-]C=C2N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 370, - "molecularWeight": 494.6 + "molecularWeight": 494.5970000000002 }, "4:5:4": { "key": "4:5:4", - "chemicalFormula": "C34H21NS", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 325, - "molecularWeight": 475.6 + "molecularWeight": 475.61600000000016 }, "4:5:5": { "key": "4:5:5", - "chemicalFormula": "C35H22N2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 355, - "molecularWeight": 470.6 + "molecularWeight": 470.57500000000016 }, "4:5:6": { "key": "4:5:6", - "chemicalFormula": "C37H25NO", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C12=CC=[C+]C=C1C=[C-]C=C2COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 295, - "molecularWeight": 499.6 + "molecularWeight": 499.6130000000002 }, "4:5:7": { "key": "4:5:7", - "chemicalFormula": "C34H21N3", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 370, - "molecularWeight": 471.6 + "molecularWeight": 471.56300000000016 }, "4:5:8": { "key": "4:5:8", - "chemicalFormula": "C35H21N3O2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C12=CC=[C+]C=C1C=[C-]C=C2O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 415, - "molecularWeight": 515.6 + "molecularWeight": 515.5720000000002 }, "4:5:9": { "key": "4:5:9", - "chemicalFormula": "C38H25NO", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C12=CC=[C+]C=C1C=[C-]C=C2O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 375, - "molecularWeight": 511.6 + "molecularWeight": 511.62400000000025 }, "4:5:10": { "key": "4:5:10", - "chemicalFormula": "C37H25N", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C12=CC=[C+]C=C1C=[C-]C=C2CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 305, - "molecularWeight": 483.6 + "molecularWeight": 483.6140000000002 }, "4:6:0": { "key": "4:6:0", - "chemicalFormula": "C30H18N", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C1(C=CC=C2)=C2[C+]=CC=[C-]1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 350, - "molecularWeight": 392.5 + "molecularWeight": 392.4810000000001 }, "4:6:1": { "key": "4:6:1", - "chemicalFormula": "C36H22N2O2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C1(C=CC=C2)=C2[C+]=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 455, - "molecularWeight": 514.6 + "molecularWeight": 514.5840000000002 }, "4:6:2": { "key": "4:6:2", - "chemicalFormula": "C38H24N2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C1(C=CC=C2)=C2[C+]=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 400, - "molecularWeight": 508.6 + "molecularWeight": 508.6240000000002 }, "4:6:3": { "key": "4:6:3", - "chemicalFormula": "C37H22N2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C1(C=CC=C2)=C2[C+]=CC=[C-]1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 425, - "molecularWeight": 494.6 + "molecularWeight": 494.5970000000002 }, "4:6:4": { "key": "4:6:4", - "chemicalFormula": "C34H21NS", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 380, - "molecularWeight": 475.6 + "molecularWeight": 475.61600000000016 }, "4:6:5": { "key": "4:6:5", - "chemicalFormula": "C35H22N2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 410, - "molecularWeight": 470.6 + "molecularWeight": 470.57500000000016 }, "4:6:6": { "key": "4:6:6", - "chemicalFormula": "C37H25NO", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C1(C=CC=C2)=C2[C+]=CC=[C-]1COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 350, - "molecularWeight": 499.6 + "molecularWeight": 499.6130000000002 }, "4:6:7": { "key": "4:6:7", - "chemicalFormula": "C34H21N3", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 425, - "molecularWeight": 471.6 + "molecularWeight": 471.56300000000016 }, "4:6:8": { "key": "4:6:8", - "chemicalFormula": "C35H21N3O2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C1(C=CC=C2)=C2[C+]=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 470, - "molecularWeight": 515.6 + "molecularWeight": 515.5720000000002 }, "4:6:9": { "key": "4:6:9", - "chemicalFormula": "C38H25NO", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C1(C=CC=C2)=C2[C+]=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 430, - "molecularWeight": 511.6 + "molecularWeight": 511.62400000000025 }, "4:6:10": { "key": "4:6:10", - "chemicalFormula": "C37H25N", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C1(C=CC=C2)=C2[C+]=CC=[C-]1CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 360, - "molecularWeight": 483.6 + "molecularWeight": 483.6140000000002 }, "4:7:0": { "key": "4:7:0", - "chemicalFormula": "C28H18N", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[CH-]=CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 340, - "molecularWeight": 368.4 + "molecularWeight": 368.45900000000006 }, "4:7:1": { "key": "4:7:1", - "chemicalFormula": "C34H22N2O2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[CH-]=CC1=CC=[C+]C=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 445, - "molecularWeight": 490.5 + "molecularWeight": 490.5620000000002 }, "4:7:2": { "key": "4:7:2", - "chemicalFormula": "C36H24N2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[CH-]=CC1=CC=[C+]C=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 390, - "molecularWeight": 484.5 + "molecularWeight": 484.60200000000015 }, "4:7:3": { "key": "4:7:3", - "chemicalFormula": "C35H22N2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[CH-]=CC1=CC=[C+]C=C1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 415, - "molecularWeight": 470.5 + "molecularWeight": 470.57500000000016 }, "4:7:4": { "key": "4:7:4", - "chemicalFormula": "C32H21NS", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[CH-]=CC1=CC=[C+]C=C1[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 370, - "molecularWeight": 451.5 + "molecularWeight": 451.5940000000001 }, "4:7:5": { "key": "4:7:5", - "chemicalFormula": "C33H22N2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[CH-]=CC1=CC=[C+]C=C1[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 400, - "molecularWeight": 446.5 + "molecularWeight": 446.5530000000001 }, "4:7:6": { "key": "4:7:6", - "chemicalFormula": "C35H25NO", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[CH-]=CC1=CC=[C+]C=C1COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 340, - "molecularWeight": 475.5 + "molecularWeight": 475.5910000000002 }, "4:7:7": { "key": "4:7:7", - "chemicalFormula": "C32H21N3", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[CH-]=CC1=CC=[C+]C=C1[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 415, - "molecularWeight": 447.5 + "molecularWeight": 447.5410000000001 }, "4:7:8": { "key": "4:7:8", - "chemicalFormula": "C33H21N3O2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[CH-]=CC1=CC=[C+]C=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 460, - "molecularWeight": 491.5 + "molecularWeight": 491.5500000000002 }, "4:7:9": { "key": "4:7:9", - "chemicalFormula": "C36H25NO", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[CH-]=CC1=CC=[C+]C=C1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 420, - "molecularWeight": 487.5 + "molecularWeight": 487.6020000000002 }, "4:7:10": { "key": "4:7:10", - "chemicalFormula": "C35H25N", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[CH-]=CC1=CC=[C+]C=C1CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 350, - "molecularWeight": 459.5 + "molecularWeight": 459.59200000000016 }, "4:8:0": { "key": "4:8:0", - "chemicalFormula": "C26H14N3S", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C12=NSN=C1[C+]=CC=[C-]2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 390, - "molecularWeight": 400.5 + "molecularWeight": 400.4860000000001 }, "4:8:1": { "key": "4:8:1", - "chemicalFormula": "C32H18N4O2S", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C12=NSN=C1[C+]=CC=[C-]2O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 495, - "molecularWeight": 522.6 + "molecularWeight": 522.5890000000002 }, "4:8:2": { "key": "4:8:2", - "chemicalFormula": "C34H20N4S", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C12=NSN=C1[C+]=CC=[C-]2C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 440, - "molecularWeight": 516.6 + "molecularWeight": 516.6290000000002 }, "4:8:3": { "key": "4:8:3", - "chemicalFormula": "C33H18N4S", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C12=NSN=C1[C+]=CC=[C-]2N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 465, - "molecularWeight": 502.6 + "molecularWeight": 502.6020000000002 }, "4:8:4": { "key": "4:8:4", - "chemicalFormula": "C30H17N3S2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C12=NSN=C1[C+]=CC=[C-]2[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 420, - "molecularWeight": 483.6 + "molecularWeight": 483.62100000000015 }, "4:8:5": { "key": "4:8:5", - "chemicalFormula": "C31H18N4S", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C12=NSN=C1[C+]=CC=[C-]2[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 450, - "molecularWeight": 478.6 + "molecularWeight": 478.58000000000015 }, "4:8:6": { "key": "4:8:6", - "chemicalFormula": "C33H21N3OS", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C12=NSN=C1[C+]=CC=[C-]2COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 390, - "molecularWeight": 507.6 + "molecularWeight": 507.6180000000002 }, "4:8:7": { "key": "4:8:7", - "chemicalFormula": "C30H17N5S", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C12=NSN=C1[C+]=CC=[C-]2[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 465, - "molecularWeight": 479.6 + "molecularWeight": 479.56800000000015 }, "4:8:8": { "key": "4:8:8", - "chemicalFormula": "C31H17N5O2S", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C12=NSN=C1[C+]=CC=[C-]2O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 510, - "molecularWeight": 523.6 + "molecularWeight": 523.5770000000002 }, "4:8:9": { "key": "4:8:9", - "chemicalFormula": "C34H21N3OS", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C12=NSN=C1[C+]=CC=[C-]2O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 470, - "molecularWeight": 519.6 + "molecularWeight": 519.6290000000002 }, "4:8:10": { "key": "4:8:10", - "chemicalFormula": "C33H21N3S", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2C12=NSN=C1[C+]=CC=[C-]2CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 400, - "molecularWeight": 491.6 + "molecularWeight": 491.6190000000002 }, "4:9:0": { "key": "4:9:0", - "chemicalFormula": "C26H16N", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=C[C-]=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 280, - "molecularWeight": 342.4 + "molecularWeight": 342.42100000000005 }, "4:9:1": { "key": "4:9:1", - "chemicalFormula": "C32H20N2O2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=C[C-]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 385, - "molecularWeight": 464.5 + "molecularWeight": 464.52400000000017 }, "4:9:2": { "key": "4:9:2", - "chemicalFormula": "C34H22N2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=C[C-]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 330, - "molecularWeight": 458.5 + "molecularWeight": 458.56400000000014 }, "4:9:3": { "key": "4:9:3", - "chemicalFormula": "C33H20N2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=C[C-]=C1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 355, - "molecularWeight": 444.5 + "molecularWeight": 444.53700000000015 }, "4:9:4": { "key": "4:9:4", - "chemicalFormula": "C30H19NS", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=C[C-]=C1[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 310, - "molecularWeight": 425.5 + "molecularWeight": 425.5560000000001 }, "4:9:5": { "key": "4:9:5", - "chemicalFormula": "C31H20N2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=C[C-]=C1[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 340, - "molecularWeight": 420.5 + "molecularWeight": 420.5150000000001 }, "4:9:6": { "key": "4:9:6", - "chemicalFormula": "C33H23NO", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=C[C-]=C1COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 280, - "molecularWeight": 449.5 + "molecularWeight": 449.55300000000017 }, "4:9:7": { "key": "4:9:7", - "chemicalFormula": "C30H19N3", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=C[C-]=C1[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 355, - "molecularWeight": 421.5 + "molecularWeight": 421.5030000000001 }, "4:9:8": { "key": "4:9:8", - "chemicalFormula": "C31H19N3O2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=C[C-]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 400, - "molecularWeight": 465.5 + "molecularWeight": 465.51200000000017 }, "4:9:9": { "key": "4:9:9", - "chemicalFormula": "C34H23NO", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=C[C-]=C1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 360, - "molecularWeight": 461.5 + "molecularWeight": 461.5640000000002 }, "4:9:10": { "key": "4:9:10", - "chemicalFormula": "C33H23N", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2[C+]1=CC=C[C-]=C1CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 290, - "molecularWeight": 433.5 + "molecularWeight": 433.55400000000014 }, "4:10:0": { "key": "4:10:0", - "chemicalFormula": "C26H15FN", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2FC1=C[C-]=C[C+]=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 270, - "molecularWeight": 360.4 + "molecularWeight": 360.41100000000006 }, "4:10:1": { "key": "4:10:1", - "chemicalFormula": "C32H19FN2O2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2FC1=C[C-]=C[C+]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 375, - "molecularWeight": 482.5 + "molecularWeight": 482.5140000000002 }, "4:10:2": { "key": "4:10:2", - "chemicalFormula": "C34H21FN2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2FC1=C[C-]=C[C+]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 320, - "molecularWeight": 476.5 + "molecularWeight": 476.55400000000014 }, "4:10:3": { "key": "4:10:3", - "chemicalFormula": "C33H19FN2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2FC1=C[C-]=C[C+]=C1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 345, - "molecularWeight": 462.5 + "molecularWeight": 462.52700000000016 }, "4:10:4": { "key": "4:10:4", - "chemicalFormula": "C30H18FNS", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2FC1=C[C-]=C[C+]=C1[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 300, - "molecularWeight": 443.5 + "molecularWeight": 443.5460000000001 }, "4:10:5": { "key": "4:10:5", - "chemicalFormula": "C31H19FN2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2FC1=C[C-]=C[C+]=C1[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 330, - "molecularWeight": 438.5 + "molecularWeight": 438.5050000000001 }, "4:10:6": { "key": "4:10:6", - "chemicalFormula": "C33H22FNO", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2FC1=C[C-]=C[C+]=C1COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 270, - "molecularWeight": 467.5 + "molecularWeight": 467.5430000000002 }, "4:10:7": { "key": "4:10:7", - "chemicalFormula": "C30H18FN3", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2FC1=C[C-]=C[C+]=C1[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 345, - "molecularWeight": 439.5 + "molecularWeight": 439.4930000000001 }, "4:10:8": { "key": "4:10:8", - "chemicalFormula": "C31H18FN3O2", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2FC1=C[C-]=C[C+]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 390, - "molecularWeight": 483.5 + "molecularWeight": 483.5020000000002 }, "4:10:9": { "key": "4:10:9", - "chemicalFormula": "C34H22FNO", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2FC1=C[C-]=C[C+]=C1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 350, - "molecularWeight": 479.5 + "molecularWeight": 479.5540000000002 }, "4:10:10": { "key": "4:10:10", - "chemicalFormula": "C33H22FN", - "smiles": "C12=CC=C([N-]C3=CC=C4C(C=CC=C4)=C35)C5=C1C=CC=C2FC1=C[C-]=C[C+]=C1CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 280, - "molecularWeight": 451.5 + "molecularWeight": 451.54400000000015 }, "5:0:0": { "key": "5:0:0", "chemicalFormula": "C13H12NO", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1", + "smiles": "COc1ccc([N-]c2ccccc2)cc1", "lambdaMaxShift": 290, - "molecularWeight": 198.3 + "molecularWeight": 198.24500000000003 }, "5:0:1": { "key": "5:0:1", - "chemicalFormula": "C19H16N2O3", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 395, - "molecularWeight": 320.4 + "molecularWeight": 320.34800000000007 }, "5:0:2": { "key": "5:0:2", - "chemicalFormula": "C21H18N2O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 340, - "molecularWeight": 314.4 + "molecularWeight": 314.38800000000003 }, "5:0:3": { "key": "5:0:3", - "chemicalFormula": "C20H16N2O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 365, - "molecularWeight": 300.4 + "molecularWeight": 300.36100000000005 }, "5:0:4": { "key": "5:0:4", - "chemicalFormula": "C17H15NOS", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 320, - "molecularWeight": 281.4 + "molecularWeight": 281.38000000000005 }, "5:0:5": { "key": "5:0:5", - "chemicalFormula": "C18H16N2O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 350, - "molecularWeight": 276.4 + "molecularWeight": 276.33900000000006 }, "5:0:6": { "key": "5:0:6", - "chemicalFormula": "C20H19NO2", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 290, - "molecularWeight": 305.4 + "molecularWeight": 305.37700000000007 }, "5:0:7": { "key": "5:0:7", - "chemicalFormula": "C17H15N3O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 365, - "molecularWeight": 277.4 + "molecularWeight": 277.32700000000006 }, "5:0:8": { "key": "5:0:8", - "chemicalFormula": "C18H15N3O3", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 410, - "molecularWeight": 321.4 + "molecularWeight": 321.33600000000007 }, "5:0:9": { "key": "5:0:9", - "chemicalFormula": "C21H19NO2", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 370, - "molecularWeight": 317.4 + "molecularWeight": 317.38800000000003 }, "5:0:10": { "key": "5:0:10", - "chemicalFormula": "C20H19NO", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 300, - "molecularWeight": 289.4 + "molecularWeight": 289.37800000000004 }, "5:1:0": { "key": "5:1:0", - "chemicalFormula": "C19H16NO", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=[C-]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 340, - "molecularWeight": 274.4 + "molecularWeight": 274.343 }, "5:1:1": { "key": "5:1:1", "chemicalFormula": "C25H20N2O3", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=[C-]C=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)cc1", "lambdaMaxShift": 445, - "molecularWeight": 396.5 + "molecularWeight": 396.44600000000014 }, "5:1:2": { "key": "5:1:2", - "chemicalFormula": "C27H22N2O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=[C-]C=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 390, - "molecularWeight": 390.5 + "molecularWeight": 390.4860000000001 }, "5:1:3": { "key": "5:1:3", "chemicalFormula": "C26H20N2O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=[C-]C=C1N#CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(-c3ccc(C#N)cc3)cc2)cc1", "lambdaMaxShift": 415, - "molecularWeight": 376.5 + "molecularWeight": 376.4590000000001 }, "5:1:4": { "key": "5:1:4", "chemicalFormula": "C23H19NOS", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=[C-]C=C1[C+]1=CSC=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(-c3ccsc3)cc2)cc1", "lambdaMaxShift": 370, - "molecularWeight": 357.5 + "molecularWeight": 357.47800000000007 }, "5:1:5": { "key": "5:1:5", "chemicalFormula": "C24H20N2O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=[C-]C=C1[C+]1=NC=CC=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(-c3ccccn3)cc2)cc1", "lambdaMaxShift": 400, - "molecularWeight": 352.5 + "molecularWeight": 352.43700000000007 }, "5:1:6": { "key": "5:1:6", "chemicalFormula": "C26H23NO2", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=[C-]C=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccc(N(c3ccccc3)c3ccc(OC)cc3)cc2)cc1", "lambdaMaxShift": 340, - "molecularWeight": 381.5 + "molecularWeight": 381.47500000000014 }, "5:1:7": { "key": "5:1:7", "chemicalFormula": "C23H19N3O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=[C-]C=C1[C+]1=NC=CN=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(-c3cnccn3)cc2)cc1", "lambdaMaxShift": 415, - "molecularWeight": 353.5 + "molecularWeight": 353.42500000000007 }, "5:1:8": { "key": "5:1:8", "chemicalFormula": "C24H19N3O3", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=[C-]C=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(-c3ccc([N+](=O)[O-])cn3)cc2)cc1", "lambdaMaxShift": 460, - "molecularWeight": 397.5 + "molecularWeight": 397.43400000000014 }, "5:1:9": { "key": "5:1:9", "chemicalFormula": "C27H23NO2", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=[C-]C=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(-c3ccc(C(C)=O)cc3)cc2)cc1", "lambdaMaxShift": 420, - "molecularWeight": 393.5 + "molecularWeight": 393.48600000000016 }, "5:1:10": { "key": "5:1:10", "chemicalFormula": "C26H23NO", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=[C-]C=C1CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(-c3ccc(C)cc3)cc2)cc1", "lambdaMaxShift": 350, - "molecularWeight": 365.5 + "molecularWeight": 365.4760000000001 }, "5:2:0": { "key": "5:2:0", - "chemicalFormula": "C19H16NO", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=CC=[C-]1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 310, - "molecularWeight": 274.4 + "molecularWeight": 274.3430000000001 }, "5:2:1": { "key": "5:2:1", "chemicalFormula": "C25H20N2O3", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccccc2)c2ccccc2-c2ccc([N+](=O)[O-])cc2)cc1", "lambdaMaxShift": 415, - "molecularWeight": 396.5 + "molecularWeight": 396.4460000000002 }, "5:2:2": { "key": "5:2:2", - "chemicalFormula": "C27H22N2O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 360, - "molecularWeight": 390.5 + "molecularWeight": 390.48600000000016 }, "5:2:3": { "key": "5:2:3", "chemicalFormula": "C26H20N2O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=CC=[C-]1N#CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccccc2-c2ccc(C#N)cc2)cc1", "lambdaMaxShift": 385, - "molecularWeight": 376.5 + "molecularWeight": 376.4590000000002 }, "5:2:4": { "key": "5:2:4", "chemicalFormula": "C23H19NOS", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=CC=[C-]1[C+]1=CSC=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccccc2-c2ccsc2)cc1", "lambdaMaxShift": 340, - "molecularWeight": 357.5 + "molecularWeight": 357.4780000000001 }, "5:2:5": { "key": "5:2:5", "chemicalFormula": "C24H20N2O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=CC=[C-]1[C+]1=NC=CC=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccccc2-c2ccccn2)cc1", "lambdaMaxShift": 370, - "molecularWeight": 352.5 + "molecularWeight": 352.4370000000001 }, "5:2:6": { "key": "5:2:6", "chemicalFormula": "C26H23NO2", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=CC=[C-]1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccccc2N(c2ccccc2)c2ccc(OC)cc2)cc1", "lambdaMaxShift": 310, - "molecularWeight": 381.5 + "molecularWeight": 381.4750000000002 }, "5:2:7": { "key": "5:2:7", "chemicalFormula": "C23H19N3O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=CC=[C-]1[C+]1=NC=CN=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccccc2-c2cnccn2)cc1", "lambdaMaxShift": 385, - "molecularWeight": 353.5 + "molecularWeight": 353.4250000000001 }, "5:2:8": { "key": "5:2:8", "chemicalFormula": "C24H19N3O3", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccccc2)c2ccccc2-c2ccc([N+](=O)[O-])cn2)cc1", "lambdaMaxShift": 430, - "molecularWeight": 397.5 + "molecularWeight": 397.4340000000002 }, "5:2:9": { "key": "5:2:9", "chemicalFormula": "C27H23NO2", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccccc2-c2ccc(C(C)=O)cc2)cc1", "lambdaMaxShift": 390, - "molecularWeight": 393.5 + "molecularWeight": 393.4860000000002 }, "5:2:10": { "key": "5:2:10", "chemicalFormula": "C26H23NO", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=CC=[C-]1CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccccc2-c2ccc(C)cc2)cc1", "lambdaMaxShift": 320, - "molecularWeight": 365.5 + "molecularWeight": 365.47600000000017 }, "5:3:0": { "key": "5:3:0", - "chemicalFormula": "C27H20NO", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=CC=[C-]1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 400, - "molecularWeight": 374.5 + "molecularWeight": 274.3430000000001 }, "5:3:1": { "key": "5:3:1", "chemicalFormula": "C33H24N2O3", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccccc2)c2c3ccccc3c(-c3ccc([N+](=O)[O-])cc3)c3ccccc23)cc1", "lambdaMaxShift": 505, - "molecularWeight": 496.6 + "molecularWeight": 396.4460000000002 }, "5:3:2": { "key": "5:3:2", - "chemicalFormula": "C35H26N2O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 450, - "molecularWeight": 490.6 + "molecularWeight": 390.48600000000016 }, "5:3:3": { "key": "5:3:3", "chemicalFormula": "C34H24N2O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=CC=[C-]1N#CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2c3ccccc3c(-c3ccc(C#N)cc3)c3ccccc23)cc1", "lambdaMaxShift": 475, - "molecularWeight": 476.6 + "molecularWeight": 376.4590000000002 }, "5:3:4": { "key": "5:3:4", "chemicalFormula": "C31H23NOS", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=CC=[C-]1[C+]1=CSC=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2c3ccccc3c(-c3ccsc3)c3ccccc23)cc1", "lambdaMaxShift": 430, - "molecularWeight": 457.6 + "molecularWeight": 357.4780000000001 }, "5:3:5": { "key": "5:3:5", "chemicalFormula": "C32H24N2O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=CC=[C-]1[C+]1=NC=CC=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2c3ccccc3c(-c3ccccn3)c3ccccc23)cc1", "lambdaMaxShift": 460, - "molecularWeight": 452.6 + "molecularWeight": 352.4370000000001 }, "5:3:6": { "key": "5:3:6", "chemicalFormula": "C34H27NO2", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=CC=[C-]1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2c3ccccc3c(N(c3ccccc3)c3ccc(OC)cc3)c3ccccc23)cc1", "lambdaMaxShift": 400, - "molecularWeight": 481.6 + "molecularWeight": 381.4750000000002 }, "5:3:7": { "key": "5:3:7", "chemicalFormula": "C31H23N3O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=CC=[C-]1[C+]1=NC=CN=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2c3ccccc3c(-c3cnccn3)c3ccccc23)cc1", "lambdaMaxShift": 475, - "molecularWeight": 453.6 + "molecularWeight": 353.4250000000001 }, "5:3:8": { "key": "5:3:8", "chemicalFormula": "C32H23N3O3", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccccc2)c2c3ccccc3c(-c3ccc([N+](=O)[O-])cn3)c3ccccc23)cc1", "lambdaMaxShift": 520, - "molecularWeight": 497.6 + "molecularWeight": 397.4340000000002 }, "5:3:9": { "key": "5:3:9", "chemicalFormula": "C35H27NO2", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2c3ccccc3c(-c3ccc(C(C)=O)cc3)c3ccccc23)cc1", "lambdaMaxShift": 480, - "molecularWeight": 493.6 + "molecularWeight": 393.4860000000002 }, "5:3:10": { "key": "5:3:10", "chemicalFormula": "C34H27NO", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=CC=[C-]1CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2c3ccccc3c(-c3ccc(C)cc3)c3ccccc23)cc1", "lambdaMaxShift": 410, - "molecularWeight": 465.6 + "molecularWeight": 365.47600000000017 }, "5:4:0": { "key": "5:4:0", - "chemicalFormula": "C20H18NO2", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1COC1=C[C-]=C[C+]=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 310, - "molecularWeight": 304.4 + "molecularWeight": 304.3690000000001 }, "5:4:1": { "key": "5:4:1", "chemicalFormula": "C26H22N2O4", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1COC1=C[C-]=C[C+]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccccc2)c2cc(OC)cc(-c3ccc([N+](=O)[O-])cc3)c2)cc1", "lambdaMaxShift": 415, - "molecularWeight": 426.5 + "molecularWeight": 426.4720000000002 }, "5:4:2": { "key": "5:4:2", - "chemicalFormula": "C28H24N2O2", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1COC1=C[C-]=C[C+]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 360, - "molecularWeight": 420.5 + "molecularWeight": 420.51200000000017 }, "5:4:3": { "key": "5:4:3", "chemicalFormula": "C27H22N2O2", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1COC1=C[C-]=C[C+]=C1N#CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2cc(OC)cc(-c3ccc(C#N)cc3)c2)cc1", "lambdaMaxShift": 385, - "molecularWeight": 406.5 + "molecularWeight": 406.4850000000002 }, "5:4:4": { "key": "5:4:4", "chemicalFormula": "C24H21NO2S", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1COC1=C[C-]=C[C+]=C1[C+]1=CSC=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2cc(OC)cc(-c3ccsc3)c2)cc1", "lambdaMaxShift": 340, - "molecularWeight": 387.5 + "molecularWeight": 387.50400000000013 }, "5:4:5": { "key": "5:4:5", "chemicalFormula": "C25H22N2O2", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1COC1=C[C-]=C[C+]=C1[C+]1=NC=CC=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2cc(OC)cc(-c3ccccn3)c2)cc1", "lambdaMaxShift": 370, - "molecularWeight": 382.5 + "molecularWeight": 382.46300000000014 }, "5:4:6": { "key": "5:4:6", "chemicalFormula": "C27H25NO3", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1COC1=C[C-]=C[C+]=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2cc(OC)cc(N(c3ccccc3)c3ccc(OC)cc3)c2)cc1", "lambdaMaxShift": 310, - "molecularWeight": 411.5 + "molecularWeight": 411.5010000000002 }, "5:4:7": { "key": "5:4:7", "chemicalFormula": "C24H21N3O2", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1COC1=C[C-]=C[C+]=C1[C+]1=NC=CN=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2cc(OC)cc(-c3cnccn3)c2)cc1", "lambdaMaxShift": 385, - "molecularWeight": 383.5 + "molecularWeight": 383.45100000000014 }, "5:4:8": { "key": "5:4:8", "chemicalFormula": "C25H21N3O4", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1COC1=C[C-]=C[C+]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccccc2)c2cc(OC)cc(-c3ccc([N+](=O)[O-])cn3)c2)cc1", "lambdaMaxShift": 430, - "molecularWeight": 427.5 + "molecularWeight": 427.4600000000002 }, "5:4:9": { "key": "5:4:9", "chemicalFormula": "C28H25NO3", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1COC1=C[C-]=C[C+]=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2cc(OC)cc(-c3ccc(C(C)=O)cc3)c2)cc1", "lambdaMaxShift": 390, - "molecularWeight": 423.5 + "molecularWeight": 423.5120000000002 }, "5:4:10": { "key": "5:4:10", "chemicalFormula": "C27H25NO2", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1COC1=C[C-]=C[C+]=C1CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2cc(OC)cc(-c3ccc(C)cc3)c2)cc1", "lambdaMaxShift": 320, - "molecularWeight": 395.5 + "molecularWeight": 395.5020000000002 }, "5:5:0": { "key": "5:5:0", - "chemicalFormula": "C23H18NO", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 315, - "molecularWeight": 324.5 + "molecularWeight": 324.4030000000001 }, "5:5:1": { "key": "5:5:1", "chemicalFormula": "C29H22N2O3", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc3ccc(-c4ccc([N+](=O)[O-])cc4)cc3c2)cc1", "lambdaMaxShift": 420, - "molecularWeight": 446.6 + "molecularWeight": 446.5060000000002 }, "5:5:2": { "key": "5:5:2", - "chemicalFormula": "C31H24N2O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 365, - "molecularWeight": 440.6 + "molecularWeight": 440.54600000000016 }, "5:5:3": { "key": "5:5:3", "chemicalFormula": "C30H22N2O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2N#CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc3ccc(-c4ccc(C#N)cc4)cc3c2)cc1", "lambdaMaxShift": 390, - "molecularWeight": 426.6 + "molecularWeight": 426.5190000000002 }, "5:5:4": { "key": "5:5:4", "chemicalFormula": "C27H21NOS", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=CSC=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc3ccc(-c4ccsc4)cc3c2)cc1", "lambdaMaxShift": 345, - "molecularWeight": 407.6 + "molecularWeight": 407.5380000000001 }, "5:5:5": { "key": "5:5:5", "chemicalFormula": "C28H22N2O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=NC=CC=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc3ccc(-c4ccccn4)cc3c2)cc1", "lambdaMaxShift": 375, - "molecularWeight": 402.6 + "molecularWeight": 402.4970000000001 }, "5:5:6": { "key": "5:5:6", "chemicalFormula": "C30H25NO2", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccc3ccc(N(c4ccccc4)c4ccc(OC)cc4)cc3c2)cc1", "lambdaMaxShift": 315, - "molecularWeight": 431.6 + "molecularWeight": 431.5350000000002 }, "5:5:7": { "key": "5:5:7", "chemicalFormula": "C27H21N3O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=NC=CN=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc3ccc(-c4cnccn4)cc3c2)cc1", "lambdaMaxShift": 390, - "molecularWeight": 403.6 + "molecularWeight": 403.4850000000001 }, "5:5:8": { "key": "5:5:8", "chemicalFormula": "C28H21N3O3", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc3ccc(-c4ccc([N+](=O)[O-])cn4)cc3c2)cc1", "lambdaMaxShift": 435, - "molecularWeight": 447.6 + "molecularWeight": 447.4940000000002 }, "5:5:9": { "key": "5:5:9", "chemicalFormula": "C31H25NO2", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2O=C(C)C1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc3ccc(-c4ccc(C(C)=O)cc4)cc3c2)cc1", "lambdaMaxShift": 395, - "molecularWeight": 443.6 + "molecularWeight": 443.5460000000002 }, "5:5:10": { "key": "5:5:10", "chemicalFormula": "C30H25NO", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C12=CC=[C+]C=C1C=[C-]C=C2CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc3ccc(-c4ccc(C)cc4)cc3c2)cc1", "lambdaMaxShift": 325, - "molecularWeight": 415.6 + "molecularWeight": 415.5360000000002 }, "5:6:0": { "key": "5:6:0", - "chemicalFormula": "C23H18NO", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 370, - "molecularWeight": 324.5 + "molecularWeight": 324.40300000000013 }, "5:6:1": { "key": "5:6:1", "chemicalFormula": "C29H22N2O3", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(-c3ccc([N+](=O)[O-])cc3)c3ccccc23)cc1", "lambdaMaxShift": 475, - "molecularWeight": 446.6 + "molecularWeight": 446.50600000000026 }, "5:6:2": { "key": "5:6:2", - "chemicalFormula": "C31H24N2O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 420, - "molecularWeight": 440.6 + "molecularWeight": 440.5460000000002 }, "5:6:3": { "key": "5:6:3", "chemicalFormula": "C30H22N2O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1N#CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(-c3ccc(C#N)cc3)c3ccccc23)cc1", "lambdaMaxShift": 445, - "molecularWeight": 426.6 + "molecularWeight": 426.51900000000023 }, "5:6:4": { "key": "5:6:4", "chemicalFormula": "C27H21NOS", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=CSC=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(-c3ccsc3)c3ccccc23)cc1", "lambdaMaxShift": 400, - "molecularWeight": 407.6 + "molecularWeight": 407.5380000000002 }, "5:6:5": { "key": "5:6:5", "chemicalFormula": "C28H22N2O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=NC=CC=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(-c3ccccn3)c3ccccc23)cc1", "lambdaMaxShift": 430, - "molecularWeight": 402.6 + "molecularWeight": 402.4970000000002 }, "5:6:6": { "key": "5:6:6", "chemicalFormula": "C30H25NO2", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccc(N(c3ccccc3)c3ccc(OC)cc3)c3ccccc23)cc1", "lambdaMaxShift": 370, - "molecularWeight": 431.6 + "molecularWeight": 431.53500000000025 }, "5:6:7": { "key": "5:6:7", "chemicalFormula": "C27H21N3O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=NC=CN=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(-c3cnccn3)c3ccccc23)cc1", "lambdaMaxShift": 445, - "molecularWeight": 403.6 + "molecularWeight": 403.4850000000002 }, "5:6:8": { "key": "5:6:8", "chemicalFormula": "C28H21N3O3", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(-c3ccc([N+](=O)[O-])cn3)c3ccccc23)cc1", "lambdaMaxShift": 490, - "molecularWeight": 447.6 + "molecularWeight": 447.49400000000026 }, "5:6:9": { "key": "5:6:9", "chemicalFormula": "C31H25NO2", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(-c3ccc(C(C)=O)cc3)c3ccccc23)cc1", "lambdaMaxShift": 450, - "molecularWeight": 443.6 + "molecularWeight": 443.5460000000003 }, "5:6:10": { "key": "5:6:10", "chemicalFormula": "C30H25NO", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(-c3ccc(C)cc3)c3ccccc23)cc1", "lambdaMaxShift": 380, - "molecularWeight": 415.6 + "molecularWeight": 415.53600000000023 }, "5:7:0": { "key": "5:7:0", - "chemicalFormula": "C21H18NO", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[CH-]=CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 360, - "molecularWeight": 300.4 + "molecularWeight": 300.3810000000001 }, "5:7:1": { "key": "5:7:1", "chemicalFormula": "C27H22N2O3", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[CH-]=CC1=CC=[C+]C=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(/C=C/c3ccc([N+](=O)[O-])cc3)cc2)cc1", "lambdaMaxShift": 465, - "molecularWeight": 422.5 + "molecularWeight": 422.4840000000002 }, "5:7:2": { "key": "5:7:2", - "chemicalFormula": "C29H24N2O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[CH-]=CC1=CC=[C+]C=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 410, - "molecularWeight": 416.5 + "molecularWeight": 416.52400000000017 }, "5:7:3": { "key": "5:7:3", "chemicalFormula": "C28H22N2O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[CH-]=CC1=CC=[C+]C=C1N#CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(/C=C/c3ccc(C#N)cc3)cc2)cc1", "lambdaMaxShift": 435, - "molecularWeight": 402.5 + "molecularWeight": 402.4970000000002 }, "5:7:4": { "key": "5:7:4", "chemicalFormula": "C25H21NOS", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[CH-]=CC1=CC=[C+]C=C1[C+]1=CSC=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(/C=C/c3ccsc3)cc2)cc1", "lambdaMaxShift": 390, - "molecularWeight": 383.5 + "molecularWeight": 383.51600000000013 }, "5:7:5": { "key": "5:7:5", "chemicalFormula": "C26H22N2O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[CH-]=CC1=CC=[C+]C=C1[C+]1=NC=CC=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(/C=C/c3ccccn3)cc2)cc1", "lambdaMaxShift": 420, - "molecularWeight": 378.5 + "molecularWeight": 378.47500000000014 }, "5:7:6": { "key": "5:7:6", "chemicalFormula": "C28H25NO2", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[CH-]=CC1=CC=[C+]C=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccc(OC)cc3)cc2)cc1", "lambdaMaxShift": 360, - "molecularWeight": 407.5 + "molecularWeight": 407.5130000000002 }, "5:7:7": { "key": "5:7:7", "chemicalFormula": "C25H21N3O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[CH-]=CC1=CC=[C+]C=C1[C+]1=NC=CN=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(/C=C/c3cnccn3)cc2)cc1", "lambdaMaxShift": 435, - "molecularWeight": 379.5 + "molecularWeight": 379.46300000000014 }, "5:7:8": { "key": "5:7:8", "chemicalFormula": "C26H21N3O3", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[CH-]=CC1=CC=[C+]C=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(/C=C/c3ccc([N+](=O)[O-])cn3)cc2)cc1", "lambdaMaxShift": 480, - "molecularWeight": 423.5 + "molecularWeight": 423.4720000000002 }, "5:7:9": { "key": "5:7:9", "chemicalFormula": "C29H25NO2", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[CH-]=CC1=CC=[C+]C=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(/C=C/c3ccc(C(C)=O)cc3)cc2)cc1", "lambdaMaxShift": 440, - "molecularWeight": 419.5 + "molecularWeight": 419.5240000000002 }, "5:7:10": { "key": "5:7:10", "chemicalFormula": "C28H25NO", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[CH-]=CC1=CC=[C+]C=C1CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(/C=C/c3ccc(C)cc3)cc2)cc1", "lambdaMaxShift": 370, - "molecularWeight": 391.5 + "molecularWeight": 391.5140000000002 }, "5:8:0": { "key": "5:8:0", - "chemicalFormula": "C19H14N3OS", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 410, - "molecularWeight": 332.5 + "molecularWeight": 332.40800000000013 }, "5:8:1": { "key": "5:8:1", "chemicalFormula": "C25H18N4O3S", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(-c3ccc([N+](=O)[O-])cc3)c3nsnc23)cc1", "lambdaMaxShift": 515, - "molecularWeight": 454.6 + "molecularWeight": 454.51100000000025 }, "5:8:2": { "key": "5:8:2", - "chemicalFormula": "C27H20N4OS", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 460, - "molecularWeight": 448.6 + "molecularWeight": 448.5510000000002 }, "5:8:3": { "key": "5:8:3", "chemicalFormula": "C26H18N4OS", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2N#CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(-c3ccc(C#N)cc3)c3nsnc23)cc1", "lambdaMaxShift": 485, - "molecularWeight": 434.6 + "molecularWeight": 434.5240000000002 }, "5:8:4": { "key": "5:8:4", "chemicalFormula": "C23H17N3OS2", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2[C+]1=CSC=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(-c3ccsc3)c3nsnc23)cc1", "lambdaMaxShift": 440, - "molecularWeight": 415.6 + "molecularWeight": 415.5430000000002 }, "5:8:5": { "key": "5:8:5", "chemicalFormula": "C24H18N4OS", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2[C+]1=NC=CC=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(-c3ccccn3)c3nsnc23)cc1", "lambdaMaxShift": 470, - "molecularWeight": 410.6 + "molecularWeight": 410.5020000000002 }, "5:8:6": { "key": "5:8:6", "chemicalFormula": "C26H21N3O2S", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccc(N(c3ccccc3)c3ccc(OC)cc3)c3nsnc23)cc1", "lambdaMaxShift": 410, - "molecularWeight": 439.6 + "molecularWeight": 439.54000000000025 }, "5:8:7": { "key": "5:8:7", "chemicalFormula": "C23H17N5OS", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2[C+]1=NC=CN=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(-c3cnccn3)c3nsnc23)cc1", "lambdaMaxShift": 485, - "molecularWeight": 411.6 + "molecularWeight": 411.4900000000002 }, "5:8:8": { "key": "5:8:8", "chemicalFormula": "C24H17N5O3S", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(-c3ccc([N+](=O)[O-])cn3)c3nsnc23)cc1", "lambdaMaxShift": 530, - "molecularWeight": 455.6 + "molecularWeight": 455.49900000000025 }, "5:8:9": { "key": "5:8:9", "chemicalFormula": "C27H21N3O2S", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2O=C(C)C1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(-c3ccc(C(C)=O)cc3)c3nsnc23)cc1", "lambdaMaxShift": 490, - "molecularWeight": 451.6 + "molecularWeight": 451.5510000000003 }, "5:8:10": { "key": "5:8:10", "chemicalFormula": "C26H21N3OS", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1C12=NSN=C1[C+]=CC=[C-]2CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2ccc(-c3ccc(C)cc3)c3nsnc23)cc1", "lambdaMaxShift": 420, - "molecularWeight": 423.6 + "molecularWeight": 423.5410000000002 }, "5:9:0": { "key": "5:9:0", - "chemicalFormula": "C19H16NO", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=C[C-]=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 300, - "molecularWeight": 274.4 + "molecularWeight": 274.3430000000001 }, "5:9:1": { "key": "5:9:1", "chemicalFormula": "C25H20N2O3", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=C[C-]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccccc2)c2cccc(-c3ccc([N+](=O)[O-])cc3)c2)cc1", "lambdaMaxShift": 405, - "molecularWeight": 396.5 + "molecularWeight": 396.4460000000002 }, "5:9:2": { "key": "5:9:2", - "chemicalFormula": "C27H22N2O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=C[C-]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 350, - "molecularWeight": 390.5 + "molecularWeight": 390.48600000000016 }, "5:9:3": { "key": "5:9:3", "chemicalFormula": "C26H20N2O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=C[C-]=C1N#CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2cccc(-c3ccc(C#N)cc3)c2)cc1", "lambdaMaxShift": 375, - "molecularWeight": 376.5 + "molecularWeight": 376.4590000000002 }, "5:9:4": { "key": "5:9:4", "chemicalFormula": "C23H19NOS", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=C[C-]=C1[C+]1=CSC=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2cccc(-c3ccsc3)c2)cc1", "lambdaMaxShift": 330, - "molecularWeight": 357.5 + "molecularWeight": 357.4780000000001 }, "5:9:5": { "key": "5:9:5", "chemicalFormula": "C24H20N2O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=C[C-]=C1[C+]1=NC=CC=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2cccc(-c3ccccn3)c2)cc1", "lambdaMaxShift": 360, - "molecularWeight": 352.5 + "molecularWeight": 352.4370000000001 }, "5:9:6": { "key": "5:9:6", "chemicalFormula": "C26H23NO2", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=C[C-]=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2cccc(N(c3ccccc3)c3ccc(OC)cc3)c2)cc1", "lambdaMaxShift": 300, - "molecularWeight": 381.5 + "molecularWeight": 381.4750000000002 }, "5:9:7": { "key": "5:9:7", "chemicalFormula": "C23H19N3O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=C[C-]=C1[C+]1=NC=CN=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2cccc(-c3cnccn3)c2)cc1", "lambdaMaxShift": 375, - "molecularWeight": 353.5 + "molecularWeight": 353.4250000000001 }, "5:9:8": { "key": "5:9:8", "chemicalFormula": "C24H19N3O3", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=C[C-]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccccc2)c2cccc(-c3ccc([N+](=O)[O-])cn3)c2)cc1", "lambdaMaxShift": 420, - "molecularWeight": 397.5 + "molecularWeight": 397.4340000000002 }, "5:9:9": { "key": "5:9:9", "chemicalFormula": "C27H23NO2", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=C[C-]=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2cccc(-c3ccc(C(C)=O)cc3)c2)cc1", "lambdaMaxShift": 380, - "molecularWeight": 393.5 + "molecularWeight": 393.4860000000002 }, "5:9:10": { "key": "5:9:10", "chemicalFormula": "C26H23NO", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1[C+]1=CC=C[C-]=C1CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2cccc(-c3ccc(C)cc3)c2)cc1", "lambdaMaxShift": 310, - "molecularWeight": 365.5 + "molecularWeight": 365.47600000000017 }, "5:10:0": { "key": "5:10:0", - "chemicalFormula": "C19H15FNO", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1FC1=C[C-]=C[C+]=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 290, - "molecularWeight": 292.4 + "molecularWeight": 292.333 }, "5:10:1": { "key": "5:10:1", "chemicalFormula": "C25H19FN2O3", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1FC1=C[C-]=C[C+]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccccc2)c2cc(F)cc(-c3ccc([N+](=O)[O-])cc3)c2)cc1", "lambdaMaxShift": 395, - "molecularWeight": 414.5 + "molecularWeight": 414.43600000000015 }, "5:10:2": { "key": "5:10:2", - "chemicalFormula": "C27H21FN2O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1FC1=C[C-]=C[C+]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 340, - "molecularWeight": 408.5 + "molecularWeight": 408.4760000000001 }, "5:10:3": { "key": "5:10:3", "chemicalFormula": "C26H19FN2O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1FC1=C[C-]=C[C+]=C1N#CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2cc(F)cc(-c3ccc(C#N)cc3)c2)cc1", "lambdaMaxShift": 365, - "molecularWeight": 394.5 + "molecularWeight": 394.4490000000001 }, "5:10:4": { "key": "5:10:4", "chemicalFormula": "C23H18FNOS", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1FC1=C[C-]=C[C+]=C1[C+]1=CSC=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2cc(F)cc(-c3ccsc3)c2)cc1", "lambdaMaxShift": 320, - "molecularWeight": 375.5 + "molecularWeight": 375.4680000000001 }, "5:10:5": { "key": "5:10:5", "chemicalFormula": "C24H19FN2O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1FC1=C[C-]=C[C+]=C1[C+]1=NC=CC=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2cc(F)cc(-c3ccccn3)c2)cc1", "lambdaMaxShift": 350, - "molecularWeight": 370.5 + "molecularWeight": 370.4270000000001 }, "5:10:6": { "key": "5:10:6", "chemicalFormula": "C26H22FNO2", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1FC1=C[C-]=C[C+]=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2cc(F)cc(N(c3ccccc3)c3ccc(OC)cc3)c2)cc1", "lambdaMaxShift": 290, - "molecularWeight": 399.5 + "molecularWeight": 399.46500000000015 }, "5:10:7": { "key": "5:10:7", "chemicalFormula": "C23H18FN3O", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1FC1=C[C-]=C[C+]=C1[C+]1=NC=CN=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2cc(F)cc(-c3cnccn3)c2)cc1", "lambdaMaxShift": 365, - "molecularWeight": 371.5 + "molecularWeight": 371.4150000000001 }, "5:10:8": { "key": "5:10:8", "chemicalFormula": "C24H18FN3O3", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1FC1=C[C-]=C[C+]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "COc1ccc(N(c2ccccc2)c2cc(F)cc(-c3ccc([N+](=O)[O-])cn3)c2)cc1", "lambdaMaxShift": 410, - "molecularWeight": 415.5 + "molecularWeight": 415.42400000000015 }, "5:10:9": { "key": "5:10:9", "chemicalFormula": "C27H22FNO2", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1FC1=C[C-]=C[C+]=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2cc(F)cc(-c3ccc(C(C)=O)cc3)c2)cc1", "lambdaMaxShift": 370, - "molecularWeight": 411.5 + "molecularWeight": 411.47600000000017 }, "5:10:10": { "key": "5:10:10", "chemicalFormula": "C26H22FNO", - "smiles": "COC1=CC=C([N-]C2=CC=CC=C2)C=C1FC1=C[C-]=C[C+]=C1CC1=CC=[C+]C=C1", + "smiles": "COc1ccc(N(c2ccccc2)c2cc(F)cc(-c3ccc(C)cc3)c2)cc1", "lambdaMaxShift": 300, - "molecularWeight": 383.5 + "molecularWeight": 383.4660000000001 }, "6:0:0": { "key": "6:0:0", "chemicalFormula": "C16H12N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1", + "smiles": "c1ccc([N-]c2ccc3ccccc3c2)cc1", "lambdaMaxShift": 290, - "molecularWeight": 218.3 + "molecularWeight": 218.279 }, "6:0:1": { "key": "6:0:1", - "chemicalFormula": "C22H16N2O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 395, - "molecularWeight": 340.4 + "molecularWeight": 340.38200000000006 }, "6:0:2": { "key": "6:0:2", - "chemicalFormula": "C24H18N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 340, - "molecularWeight": 334.4 + "molecularWeight": 334.422 }, "6:0:3": { "key": "6:0:3", - "chemicalFormula": "C23H16N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 365, - "molecularWeight": 320.4 + "molecularWeight": 320.39500000000004 }, "6:0:4": { "key": "6:0:4", - "chemicalFormula": "C20H15NS", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 320, - "molecularWeight": 301.4 + "molecularWeight": 301.414 }, "6:0:5": { "key": "6:0:5", - "chemicalFormula": "C21H16N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 350, - "molecularWeight": 296.4 + "molecularWeight": 296.373 }, "6:0:6": { "key": "6:0:6", - "chemicalFormula": "C23H19NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 290, - "molecularWeight": 325.4 + "molecularWeight": 325.41100000000006 }, "6:0:7": { "key": "6:0:7", - "chemicalFormula": "C20H15N3", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 365, - "molecularWeight": 297.4 + "molecularWeight": 297.361 }, "6:0:8": { "key": "6:0:8", - "chemicalFormula": "C21H15N3O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 410, - "molecularWeight": 341.4 + "molecularWeight": 341.37000000000006 }, "6:0:9": { "key": "6:0:9", - "chemicalFormula": "C24H19NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 370, - "molecularWeight": 337.4 + "molecularWeight": 337.4220000000001 }, "6:0:10": { "key": "6:0:10", - "chemicalFormula": "C23H19N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 300, - "molecularWeight": 309.4 + "molecularWeight": 309.41200000000003 }, "6:1:0": { "key": "6:1:0", - "chemicalFormula": "C22H16N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=[C-]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 340, - "molecularWeight": 294.4 + "molecularWeight": 294.377 }, "6:1:1": { "key": "6:1:1", "chemicalFormula": "C28H20N2O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=[C-]C=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)cc2)cc1", "lambdaMaxShift": 445, - "molecularWeight": 416.5 + "molecularWeight": 416.48000000000013 }, "6:1:2": { "key": "6:1:2", - "chemicalFormula": "C30H22N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=[C-]C=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 390, - "molecularWeight": 410.5 + "molecularWeight": 410.5200000000001 }, "6:1:3": { "key": "6:1:3", "chemicalFormula": "C29H20N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=[C-]C=C1N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)cc2)cc1", "lambdaMaxShift": 415, - "molecularWeight": 396.5 + "molecularWeight": 396.4930000000001 }, "6:1:4": { "key": "6:1:4", "chemicalFormula": "C26H19NS", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=[C-]C=C1[C+]1=CSC=C1", + "smiles": "c1ccc(N(c2ccc(-c3ccsc3)cc2)c2ccc3ccccc3c2)cc1", "lambdaMaxShift": 370, - "molecularWeight": 377.5 + "molecularWeight": 377.51200000000006 }, "6:1:5": { "key": "6:1:5", "chemicalFormula": "C27H20N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=[C-]C=C1[C+]1=NC=CC=C1", + "smiles": "c1ccc(N(c2ccc(-c3ccccn3)cc2)c2ccc3ccccc3c2)cc1", "lambdaMaxShift": 400, - "molecularWeight": 372.5 + "molecularWeight": 372.47100000000006 }, "6:1:6": { "key": "6:1:6", "chemicalFormula": "C29H23NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=[C-]C=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)cc2)cc1", "lambdaMaxShift": 340, - "molecularWeight": 401.5 + "molecularWeight": 401.5090000000001 }, "6:1:7": { "key": "6:1:7", "chemicalFormula": "C26H19N3", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=[C-]C=C1[C+]1=NC=CN=C1", + "smiles": "c1ccc(N(c2ccc(-c3cnccn3)cc2)c2ccc3ccccc3c2)cc1", "lambdaMaxShift": 415, - "molecularWeight": 373.5 + "molecularWeight": 373.45900000000006 }, "6:1:8": { "key": "6:1:8", "chemicalFormula": "C27H19N3O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=[C-]C=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)cc2)nc1", "lambdaMaxShift": 460, - "molecularWeight": 417.5 + "molecularWeight": 417.46800000000013 }, "6:1:9": { "key": "6:1:9", "chemicalFormula": "C30H23NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=[C-]C=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)cc2)cc1", "lambdaMaxShift": 420, - "molecularWeight": 413.5 + "molecularWeight": 413.52000000000015 }, "6:1:10": { "key": "6:1:10", "chemicalFormula": "C29H23N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=[C-]C=C1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)cc2)cc1", "lambdaMaxShift": 350, - "molecularWeight": 385.5 + "molecularWeight": 385.5100000000001 }, "6:2:0": { "key": "6:2:0", - "chemicalFormula": "C22H16N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=CC=[C-]1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 310, - "molecularWeight": 294.4 + "molecularWeight": 294.377 }, "6:2:1": { "key": "6:2:1", "chemicalFormula": "C28H20N2O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccccc2N(c2ccccc2)c2ccc3ccccc3c2)cc1", "lambdaMaxShift": 415, - "molecularWeight": 416.5 + "molecularWeight": 416.48000000000013 }, "6:2:2": { "key": "6:2:2", - "chemicalFormula": "C30H22N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 360, - "molecularWeight": 410.5 + "molecularWeight": 410.5200000000001 }, "6:2:3": { "key": "6:2:3", "chemicalFormula": "C29H20N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=CC=[C-]1N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2ccccc2N(c2ccccc2)c2ccc3ccccc3c2)cc1", "lambdaMaxShift": 385, - "molecularWeight": 396.5 + "molecularWeight": 396.4930000000001 }, "6:2:4": { "key": "6:2:4", "chemicalFormula": "C26H19NS", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=CC=[C-]1[C+]1=CSC=C1", + "smiles": "c1ccc(N(c2ccc3ccccc3c2)c2ccccc2-c2ccsc2)cc1", "lambdaMaxShift": 340, - "molecularWeight": 377.5 + "molecularWeight": 377.51200000000006 }, "6:2:5": { "key": "6:2:5", "chemicalFormula": "C27H20N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=CC=[C-]1[C+]1=NC=CC=C1", + "smiles": "c1ccc(N(c2ccc3ccccc3c2)c2ccccc2-c2ccccn2)cc1", "lambdaMaxShift": 370, - "molecularWeight": 372.5 + "molecularWeight": 372.47100000000006 }, "6:2:6": { "key": "6:2:6", "chemicalFormula": "C29H23NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=CC=[C-]1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccccc2N(c2ccccc2)c2ccc3ccccc3c2)cc1", "lambdaMaxShift": 310, - "molecularWeight": 401.5 + "molecularWeight": 401.5090000000001 }, "6:2:7": { "key": "6:2:7", "chemicalFormula": "C26H19N3", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=CC=[C-]1[C+]1=NC=CN=C1", + "smiles": "c1ccc(N(c2ccc3ccccc3c2)c2ccccc2-c2cnccn2)cc1", "lambdaMaxShift": 385, - "molecularWeight": 373.5 + "molecularWeight": 373.45900000000006 }, "6:2:8": { "key": "6:2:8", "chemicalFormula": "C27H19N3O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccccc2N(c2ccccc2)c2ccc3ccccc3c2)nc1", "lambdaMaxShift": 430, - "molecularWeight": 417.5 + "molecularWeight": 417.46800000000013 }, "6:2:9": { "key": "6:2:9", "chemicalFormula": "C30H23NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2ccccc2N(c2ccccc2)c2ccc3ccccc3c2)cc1", "lambdaMaxShift": 390, - "molecularWeight": 413.5 + "molecularWeight": 413.52000000000015 }, "6:2:10": { "key": "6:2:10", "chemicalFormula": "C29H23N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=CC=[C-]1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2ccccc2N(c2ccccc2)c2ccc3ccccc3c2)cc1", "lambdaMaxShift": 320, - "molecularWeight": 385.5 + "molecularWeight": 385.5100000000001 }, "6:3:0": { "key": "6:3:0", - "chemicalFormula": "C30H20N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=CC=[C-]1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 400, - "molecularWeight": 394.5 + "molecularWeight": 294.377 }, "6:3:1": { "key": "6:3:1", "chemicalFormula": "C36H24N2O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2c3ccccc3c(N(c3ccccc3)c3ccc4ccccc4c3)c3ccccc23)cc1", "lambdaMaxShift": 505, - "molecularWeight": 516.6 + "molecularWeight": 416.48000000000013 }, "6:3:2": { "key": "6:3:2", - "chemicalFormula": "C38H26N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 450, - "molecularWeight": 510.6 + "molecularWeight": 410.5200000000001 }, "6:3:3": { "key": "6:3:3", "chemicalFormula": "C37H24N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=CC=[C-]1N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2c3ccccc3c(N(c3ccccc3)c3ccc4ccccc4c3)c3ccccc23)cc1", "lambdaMaxShift": 475, - "molecularWeight": 496.6 + "molecularWeight": 396.4930000000001 }, "6:3:4": { "key": "6:3:4", "chemicalFormula": "C34H23NS", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=CC=[C-]1[C+]1=CSC=C1", + "smiles": "c1ccc(N(c2ccc3ccccc3c2)c2c3ccccc3c(-c3ccsc3)c3ccccc23)cc1", "lambdaMaxShift": 430, - "molecularWeight": 477.6 + "molecularWeight": 377.51200000000006 }, "6:3:5": { "key": "6:3:5", "chemicalFormula": "C35H24N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=CC=[C-]1[C+]1=NC=CC=C1", + "smiles": "c1ccc(N(c2ccc3ccccc3c2)c2c3ccccc3c(-c3ccccn3)c3ccccc23)cc1", "lambdaMaxShift": 460, - "molecularWeight": 472.6 + "molecularWeight": 372.47100000000006 }, "6:3:6": { "key": "6:3:6", "chemicalFormula": "C37H27NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=CC=[C-]1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2c3ccccc3c(N(c3ccccc3)c3ccc4ccccc4c3)c3ccccc23)cc1", "lambdaMaxShift": 400, - "molecularWeight": 501.6 + "molecularWeight": 401.5090000000001 }, "6:3:7": { "key": "6:3:7", "chemicalFormula": "C34H23N3", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=CC=[C-]1[C+]1=NC=CN=C1", + "smiles": "c1ccc(N(c2ccc3ccccc3c2)c2c3ccccc3c(-c3cnccn3)c3ccccc23)cc1", "lambdaMaxShift": 475, - "molecularWeight": 473.6 + "molecularWeight": 373.45900000000006 }, "6:3:8": { "key": "6:3:8", "chemicalFormula": "C35H23N3O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2c3ccccc3c(N(c3ccccc3)c3ccc4ccccc4c3)c3ccccc23)nc1", "lambdaMaxShift": 520, - "molecularWeight": 517.6 + "molecularWeight": 417.46800000000013 }, "6:3:9": { "key": "6:3:9", "chemicalFormula": "C38H27NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2c3ccccc3c(N(c3ccccc3)c3ccc4ccccc4c3)c3ccccc23)cc1", "lambdaMaxShift": 480, - "molecularWeight": 513.6 + "molecularWeight": 413.52000000000015 }, "6:3:10": { "key": "6:3:10", "chemicalFormula": "C37H27N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=CC=[C-]1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2c3ccccc3c(N(c3ccccc3)c3ccc4ccccc4c3)c3ccccc23)cc1", "lambdaMaxShift": 410, - "molecularWeight": 485.6 + "molecularWeight": 385.5100000000001 }, "6:4:0": { "key": "6:4:0", - "chemicalFormula": "C23H18NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1COC1=C[C-]=C[C+]=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 310, - "molecularWeight": 324.4 + "molecularWeight": 324.4030000000001 }, "6:4:1": { "key": "6:4:1", "chemicalFormula": "C29H22N2O3", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1COC1=C[C-]=C[C+]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "COc1cc(-c2ccc([N+](=O)[O-])cc2)cc(N(c2ccccc2)c2ccc3ccccc3c2)c1", "lambdaMaxShift": 415, - "molecularWeight": 446.5 + "molecularWeight": 446.5060000000002 }, "6:4:2": { "key": "6:4:2", - "chemicalFormula": "C31H24N2O", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1COC1=C[C-]=C[C+]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 360, - "molecularWeight": 440.5 + "molecularWeight": 440.54600000000016 }, "6:4:3": { "key": "6:4:3", "chemicalFormula": "C30H22N2O", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1COC1=C[C-]=C[C+]=C1N#CC1=CC=[C+]C=C1", + "smiles": "COc1cc(-c2ccc(C#N)cc2)cc(N(c2ccccc2)c2ccc3ccccc3c2)c1", "lambdaMaxShift": 385, - "molecularWeight": 426.5 + "molecularWeight": 426.5190000000002 }, "6:4:4": { "key": "6:4:4", "chemicalFormula": "C27H21NOS", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1COC1=C[C-]=C[C+]=C1[C+]1=CSC=C1", + "smiles": "COc1cc(-c2ccsc2)cc(N(c2ccccc2)c2ccc3ccccc3c2)c1", "lambdaMaxShift": 340, - "molecularWeight": 407.5 + "molecularWeight": 407.5380000000001 }, "6:4:5": { "key": "6:4:5", "chemicalFormula": "C28H22N2O", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1COC1=C[C-]=C[C+]=C1[C+]1=NC=CC=C1", + "smiles": "COc1cc(-c2ccccn2)cc(N(c2ccccc2)c2ccc3ccccc3c2)c1", "lambdaMaxShift": 370, - "molecularWeight": 402.5 + "molecularWeight": 402.4970000000001 }, "6:4:6": { "key": "6:4:6", "chemicalFormula": "C30H25NO2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1COC1=C[C-]=C[C+]=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2cc(OC)cc(N(c3ccccc3)c3ccc4ccccc4c3)c2)cc1", "lambdaMaxShift": 310, - "molecularWeight": 431.5 + "molecularWeight": 431.5350000000002 }, "6:4:7": { "key": "6:4:7", "chemicalFormula": "C27H21N3O", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1COC1=C[C-]=C[C+]=C1[C+]1=NC=CN=C1", + "smiles": "COc1cc(-c2cnccn2)cc(N(c2ccccc2)c2ccc3ccccc3c2)c1", "lambdaMaxShift": 385, - "molecularWeight": 403.5 + "molecularWeight": 403.4850000000001 }, "6:4:8": { "key": "6:4:8", "chemicalFormula": "C28H21N3O3", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1COC1=C[C-]=C[C+]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "COc1cc(-c2ccc([N+](=O)[O-])cn2)cc(N(c2ccccc2)c2ccc3ccccc3c2)c1", "lambdaMaxShift": 430, - "molecularWeight": 447.5 + "molecularWeight": 447.4940000000002 }, "6:4:9": { "key": "6:4:9", "chemicalFormula": "C31H25NO2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1COC1=C[C-]=C[C+]=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "COc1cc(-c2ccc(C(C)=O)cc2)cc(N(c2ccccc2)c2ccc3ccccc3c2)c1", "lambdaMaxShift": 390, - "molecularWeight": 443.5 + "molecularWeight": 443.5460000000002 }, "6:4:10": { "key": "6:4:10", "chemicalFormula": "C30H25NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1COC1=C[C-]=C[C+]=C1CC1=CC=[C+]C=C1", + "smiles": "COc1cc(-c2ccc(C)cc2)cc(N(c2ccccc2)c2ccc3ccccc3c2)c1", "lambdaMaxShift": 320, - "molecularWeight": 415.5 + "molecularWeight": 415.5360000000002 }, "6:5:0": { "key": "6:5:0", - "chemicalFormula": "C26H18N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C12=CC=[C+]C=C1C=[C-]C=C2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 315, - "molecularWeight": 344.5 + "molecularWeight": 344.43700000000007 }, "6:5:1": { "key": "6:5:1", "chemicalFormula": "C32H22N2O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C12=CC=[C+]C=C1C=[C-]C=C2O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3c2)cc1", "lambdaMaxShift": 420, - "molecularWeight": 466.6 + "molecularWeight": 466.5400000000002 }, "6:5:2": { "key": "6:5:2", - "chemicalFormula": "C34H24N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C12=CC=[C+]C=C1C=[C-]C=C2C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 365, - "molecularWeight": 460.6 + "molecularWeight": 460.58000000000015 }, "6:5:3": { "key": "6:5:3", "chemicalFormula": "C33H22N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C12=CC=[C+]C=C1C=[C-]C=C2N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2ccc3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3c2)cc1", "lambdaMaxShift": 390, - "molecularWeight": 446.6 + "molecularWeight": 446.55300000000017 }, "6:5:4": { "key": "6:5:4", "chemicalFormula": "C30H21NS", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=CSC=C1", + "smiles": "c1ccc(N(c2ccc3ccccc3c2)c2ccc3ccc(-c4ccsc4)cc3c2)cc1", "lambdaMaxShift": 345, - "molecularWeight": 427.6 + "molecularWeight": 427.5720000000001 }, "6:5:5": { "key": "6:5:5", "chemicalFormula": "C31H22N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=NC=CC=C1", + "smiles": "c1ccc(N(c2ccc3ccccc3c2)c2ccc3ccc(-c4ccccn4)cc3c2)cc1", "lambdaMaxShift": 375, - "molecularWeight": 422.6 + "molecularWeight": 422.5310000000001 }, "6:5:6": { "key": "6:5:6", "chemicalFormula": "C33H25NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C12=CC=[C+]C=C1C=[C-]C=C2COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccc3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3c2)cc1", "lambdaMaxShift": 315, - "molecularWeight": 451.6 + "molecularWeight": 451.5690000000002 }, "6:5:7": { "key": "6:5:7", "chemicalFormula": "C30H21N3", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=NC=CN=C1", + "smiles": "c1ccc(N(c2ccc3ccccc3c2)c2ccc3ccc(-c4cnccn4)cc3c2)cc1", "lambdaMaxShift": 390, - "molecularWeight": 423.6 + "molecularWeight": 423.5190000000001 }, "6:5:8": { "key": "6:5:8", "chemicalFormula": "C31H21N3O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C12=CC=[C+]C=C1C=[C-]C=C2O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3c2)nc1", "lambdaMaxShift": 435, - "molecularWeight": 467.6 + "molecularWeight": 467.5280000000002 }, "6:5:9": { "key": "6:5:9", "chemicalFormula": "C34H25NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C12=CC=[C+]C=C1C=[C-]C=C2O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2ccc3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3c2)cc1", "lambdaMaxShift": 395, - "molecularWeight": 463.6 + "molecularWeight": 463.5800000000002 }, "6:5:10": { "key": "6:5:10", "chemicalFormula": "C33H25N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C12=CC=[C+]C=C1C=[C-]C=C2CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2ccc3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3c2)cc1", "lambdaMaxShift": 325, - "molecularWeight": 435.6 + "molecularWeight": 435.57000000000016 }, "6:6:0": { "key": "6:6:0", - "chemicalFormula": "C26H18N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 370, - "molecularWeight": 344.5 + "molecularWeight": 344.43700000000007 }, "6:6:1": { "key": "6:6:1", "chemicalFormula": "C32H22N2O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)c3ccccc23)cc1", "lambdaMaxShift": 475, - "molecularWeight": 466.6 + "molecularWeight": 466.5400000000002 }, "6:6:2": { "key": "6:6:2", - "chemicalFormula": "C34H24N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 420, - "molecularWeight": 460.6 + "molecularWeight": 460.58000000000015 }, "6:6:3": { "key": "6:6:3", "chemicalFormula": "C33H22N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)c3ccccc23)cc1", "lambdaMaxShift": 445, - "molecularWeight": 446.6 + "molecularWeight": 446.55300000000017 }, "6:6:4": { "key": "6:6:4", "chemicalFormula": "C30H21NS", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=CSC=C1", + "smiles": "c1ccc(N(c2ccc3ccccc3c2)c2ccc(-c3ccsc3)c3ccccc23)cc1", "lambdaMaxShift": 400, - "molecularWeight": 427.6 + "molecularWeight": 427.5720000000001 }, "6:6:5": { "key": "6:6:5", "chemicalFormula": "C31H22N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=NC=CC=C1", + "smiles": "c1ccc(N(c2ccc3ccccc3c2)c2ccc(-c3ccccn3)c3ccccc23)cc1", "lambdaMaxShift": 430, - "molecularWeight": 422.6 + "molecularWeight": 422.5310000000001 }, "6:6:6": { "key": "6:6:6", "chemicalFormula": "C33H25NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)c3ccccc23)cc1", "lambdaMaxShift": 370, - "molecularWeight": 451.6 + "molecularWeight": 451.5690000000002 }, "6:6:7": { "key": "6:6:7", "chemicalFormula": "C30H21N3", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=NC=CN=C1", + "smiles": "c1ccc(N(c2ccc3ccccc3c2)c2ccc(-c3cnccn3)c3ccccc23)cc1", "lambdaMaxShift": 445, - "molecularWeight": 423.6 + "molecularWeight": 423.5190000000001 }, "6:6:8": { "key": "6:6:8", "chemicalFormula": "C31H21N3O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)c3ccccc23)nc1", "lambdaMaxShift": 490, - "molecularWeight": 467.6 + "molecularWeight": 467.5280000000002 }, "6:6:9": { "key": "6:6:9", "chemicalFormula": "C34H25NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)c3ccccc23)cc1", "lambdaMaxShift": 450, - "molecularWeight": 463.6 + "molecularWeight": 463.5800000000002 }, "6:6:10": { "key": "6:6:10", "chemicalFormula": "C33H25N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)c3ccccc23)cc1", "lambdaMaxShift": 380, - "molecularWeight": 435.6 + "molecularWeight": 435.57000000000016 }, "6:7:0": { "key": "6:7:0", - "chemicalFormula": "C24H18N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[CH-]=CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 360, - "molecularWeight": 320.4 + "molecularWeight": 320.4150000000001 }, "6:7:1": { "key": "6:7:1", "chemicalFormula": "C30H22N2O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[CH-]=CC1=CC=[C+]C=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)cc2)cc1", "lambdaMaxShift": 465, - "molecularWeight": 442.5 + "molecularWeight": 442.5180000000002 }, "6:7:2": { "key": "6:7:2", - "chemicalFormula": "C32H24N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[CH-]=CC1=CC=[C+]C=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 410, - "molecularWeight": 436.5 + "molecularWeight": 436.55800000000016 }, "6:7:3": { "key": "6:7:3", "chemicalFormula": "C31H22N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[CH-]=CC1=CC=[C+]C=C1N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)cc2)cc1", "lambdaMaxShift": 435, - "molecularWeight": 422.5 + "molecularWeight": 422.5310000000002 }, "6:7:4": { "key": "6:7:4", "chemicalFormula": "C28H21NS", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[CH-]=CC1=CC=[C+]C=C1[C+]1=CSC=C1", + "smiles": "C(=C/c1ccsc1)\\c1ccc(N(c2ccccc2)c2ccc3ccccc3c2)cc1", "lambdaMaxShift": 390, - "molecularWeight": 403.5 + "molecularWeight": 403.5500000000001 }, "6:7:5": { "key": "6:7:5", "chemicalFormula": "C29H22N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[CH-]=CC1=CC=[C+]C=C1[C+]1=NC=CC=C1", + "smiles": "C(=C/c1ccccn1)\\c1ccc(N(c2ccccc2)c2ccc3ccccc3c2)cc1", "lambdaMaxShift": 420, - "molecularWeight": 398.5 + "molecularWeight": 398.5090000000001 }, "6:7:6": { "key": "6:7:6", "chemicalFormula": "C31H25NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[CH-]=CC1=CC=[C+]C=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)cc2)cc1", "lambdaMaxShift": 360, - "molecularWeight": 427.5 + "molecularWeight": 427.5470000000002 }, "6:7:7": { "key": "6:7:7", "chemicalFormula": "C28H21N3", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[CH-]=CC1=CC=[C+]C=C1[C+]1=NC=CN=C1", + "smiles": "C(=C/c1cnccn1)\\c1ccc(N(c2ccccc2)c2ccc3ccccc3c2)cc1", "lambdaMaxShift": 435, - "molecularWeight": 399.5 + "molecularWeight": 399.4970000000001 }, "6:7:8": { "key": "6:7:8", "chemicalFormula": "C29H21N3O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[CH-]=CC1=CC=[C+]C=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)cc2)nc1", "lambdaMaxShift": 480, - "molecularWeight": 443.5 + "molecularWeight": 443.5060000000002 }, "6:7:9": { "key": "6:7:9", "chemicalFormula": "C32H25NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[CH-]=CC1=CC=[C+]C=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)cc2)cc1", "lambdaMaxShift": 440, - "molecularWeight": 439.5 + "molecularWeight": 439.5580000000002 }, "6:7:10": { "key": "6:7:10", "chemicalFormula": "C31H25N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[CH-]=CC1=CC=[C+]C=C1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)cc2)cc1", "lambdaMaxShift": 370, - "molecularWeight": 411.5 + "molecularWeight": 411.5480000000002 }, "6:8:0": { "key": "6:8:0", - "chemicalFormula": "C22H14N3S", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C12=NSN=C1[C+]=CC=[C-]2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 410, - "molecularWeight": 352.5 + "molecularWeight": 352.44200000000006 }, "6:8:1": { "key": "6:8:1", "chemicalFormula": "C28H18N4O2S", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C12=NSN=C1[C+]=CC=[C-]2O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)c3nsnc23)cc1", "lambdaMaxShift": 515, - "molecularWeight": 474.6 + "molecularWeight": 474.5450000000002 }, "6:8:2": { "key": "6:8:2", - "chemicalFormula": "C30H20N4S", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C12=NSN=C1[C+]=CC=[C-]2C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 460, - "molecularWeight": 468.6 + "molecularWeight": 468.58500000000015 }, "6:8:3": { "key": "6:8:3", "chemicalFormula": "C29H18N4S", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C12=NSN=C1[C+]=CC=[C-]2N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)c3nsnc23)cc1", "lambdaMaxShift": 485, - "molecularWeight": 454.6 + "molecularWeight": 454.55800000000016 }, "6:8:4": { "key": "6:8:4", "chemicalFormula": "C26H17N3S2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C12=NSN=C1[C+]=CC=[C-]2[C+]1=CSC=C1", + "smiles": "c1ccc(N(c2ccc3ccccc3c2)c2ccc(-c3ccsc3)c3nsnc23)cc1", "lambdaMaxShift": 440, - "molecularWeight": 435.6 + "molecularWeight": 435.5770000000001 }, "6:8:5": { "key": "6:8:5", "chemicalFormula": "C27H18N4S", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C12=NSN=C1[C+]=CC=[C-]2[C+]1=NC=CC=C1", + "smiles": "c1ccc(N(c2ccc3ccccc3c2)c2ccc(-c3ccccn3)c3nsnc23)cc1", "lambdaMaxShift": 470, - "molecularWeight": 430.6 + "molecularWeight": 430.5360000000001 }, "6:8:6": { "key": "6:8:6", "chemicalFormula": "C29H21N3OS", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C12=NSN=C1[C+]=CC=[C-]2COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)c3nsnc23)cc1", "lambdaMaxShift": 410, - "molecularWeight": 459.6 + "molecularWeight": 459.5740000000002 }, "6:8:7": { "key": "6:8:7", "chemicalFormula": "C26H17N5S", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C12=NSN=C1[C+]=CC=[C-]2[C+]1=NC=CN=C1", + "smiles": "c1ccc(N(c2ccc3ccccc3c2)c2ccc(-c3cnccn3)c3nsnc23)cc1", "lambdaMaxShift": 485, - "molecularWeight": 431.6 + "molecularWeight": 431.5240000000001 }, "6:8:8": { "key": "6:8:8", "chemicalFormula": "C27H17N5O2S", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C12=NSN=C1[C+]=CC=[C-]2O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)c3nsnc23)nc1", "lambdaMaxShift": 530, - "molecularWeight": 475.6 + "molecularWeight": 475.5330000000002 }, "6:8:9": { "key": "6:8:9", "chemicalFormula": "C30H21N3OS", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C12=NSN=C1[C+]=CC=[C-]2O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)c3nsnc23)cc1", "lambdaMaxShift": 490, - "molecularWeight": 471.6 + "molecularWeight": 471.5850000000002 }, "6:8:10": { "key": "6:8:10", "chemicalFormula": "C29H21N3S", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1C12=NSN=C1[C+]=CC=[C-]2CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)c3nsnc23)cc1", "lambdaMaxShift": 420, - "molecularWeight": 443.6 + "molecularWeight": 443.57500000000016 }, "6:9:0": { "key": "6:9:0", - "chemicalFormula": "C22H16N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=C[C-]=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 300, - "molecularWeight": 294.4 + "molecularWeight": 294.377 }, "6:9:1": { "key": "6:9:1", "chemicalFormula": "C28H20N2O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=C[C-]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2cccc(N(c3ccccc3)c3ccc4ccccc4c3)c2)cc1", "lambdaMaxShift": 405, - "molecularWeight": 416.5 + "molecularWeight": 416.48000000000013 }, "6:9:2": { "key": "6:9:2", - "chemicalFormula": "C30H22N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=C[C-]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 350, - "molecularWeight": 410.5 + "molecularWeight": 410.5200000000001 }, "6:9:3": { "key": "6:9:3", "chemicalFormula": "C29H20N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=C[C-]=C1N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2cccc(N(c3ccccc3)c3ccc4ccccc4c3)c2)cc1", "lambdaMaxShift": 375, - "molecularWeight": 396.5 + "molecularWeight": 396.4930000000001 }, "6:9:4": { "key": "6:9:4", "chemicalFormula": "C26H19NS", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=C[C-]=C1[C+]1=CSC=C1", + "smiles": "c1ccc(N(c2cccc(-c3ccsc3)c2)c2ccc3ccccc3c2)cc1", "lambdaMaxShift": 330, - "molecularWeight": 377.5 + "molecularWeight": 377.51200000000006 }, "6:9:5": { "key": "6:9:5", "chemicalFormula": "C27H20N2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=C[C-]=C1[C+]1=NC=CC=C1", + "smiles": "c1ccc(N(c2cccc(-c3ccccn3)c2)c2ccc3ccccc3c2)cc1", "lambdaMaxShift": 360, - "molecularWeight": 372.5 + "molecularWeight": 372.47100000000006 }, "6:9:6": { "key": "6:9:6", "chemicalFormula": "C29H23NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=C[C-]=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2cccc(N(c3ccccc3)c3ccc4ccccc4c3)c2)cc1", "lambdaMaxShift": 300, - "molecularWeight": 401.5 + "molecularWeight": 401.5090000000001 }, "6:9:7": { "key": "6:9:7", "chemicalFormula": "C26H19N3", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=C[C-]=C1[C+]1=NC=CN=C1", + "smiles": "c1ccc(N(c2cccc(-c3cnccn3)c2)c2ccc3ccccc3c2)cc1", "lambdaMaxShift": 375, - "molecularWeight": 373.5 + "molecularWeight": 373.45900000000006 }, "6:9:8": { "key": "6:9:8", "chemicalFormula": "C27H19N3O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=C[C-]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2cccc(N(c3ccccc3)c3ccc4ccccc4c3)c2)nc1", "lambdaMaxShift": 420, - "molecularWeight": 417.5 + "molecularWeight": 417.46800000000013 }, "6:9:9": { "key": "6:9:9", "chemicalFormula": "C30H23NO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=C[C-]=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2cccc(N(c3ccccc3)c3ccc4ccccc4c3)c2)cc1", "lambdaMaxShift": 380, - "molecularWeight": 413.5 + "molecularWeight": 413.52000000000015 }, "6:9:10": { "key": "6:9:10", "chemicalFormula": "C29H23N", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1[C+]1=CC=C[C-]=C1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2cccc(N(c3ccccc3)c3ccc4ccccc4c3)c2)cc1", "lambdaMaxShift": 310, - "molecularWeight": 385.5 + "molecularWeight": 385.5100000000001 }, "6:10:0": { "key": "6:10:0", - "chemicalFormula": "C22H15FN", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1FC1=C[C-]=C[C+]=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 290, - "molecularWeight": 312.4 + "molecularWeight": 312.367 }, "6:10:1": { "key": "6:10:1", "chemicalFormula": "C28H19FN2O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1FC1=C[C-]=C[C+]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2cc(F)cc(N(c3ccccc3)c3ccc4ccccc4c3)c2)cc1", "lambdaMaxShift": 395, - "molecularWeight": 434.5 + "molecularWeight": 434.47000000000014 }, "6:10:2": { "key": "6:10:2", - "chemicalFormula": "C30H21FN2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1FC1=C[C-]=C[C+]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 340, - "molecularWeight": 428.5 + "molecularWeight": 428.5100000000001 }, "6:10:3": { "key": "6:10:3", "chemicalFormula": "C29H19FN2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1FC1=C[C-]=C[C+]=C1N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2cc(F)cc(N(c3ccccc3)c3ccc4ccccc4c3)c2)cc1", "lambdaMaxShift": 365, - "molecularWeight": 414.5 + "molecularWeight": 414.4830000000001 }, "6:10:4": { "key": "6:10:4", "chemicalFormula": "C26H18FNS", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1FC1=C[C-]=C[C+]=C1[C+]1=CSC=C1", + "smiles": "Fc1cc(-c2ccsc2)cc(N(c2ccccc2)c2ccc3ccccc3c2)c1", "lambdaMaxShift": 320, - "molecularWeight": 395.5 + "molecularWeight": 395.50200000000007 }, "6:10:5": { "key": "6:10:5", "chemicalFormula": "C27H19FN2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1FC1=C[C-]=C[C+]=C1[C+]1=NC=CC=C1", + "smiles": "Fc1cc(-c2ccccn2)cc(N(c2ccccc2)c2ccc3ccccc3c2)c1", "lambdaMaxShift": 350, - "molecularWeight": 390.5 + "molecularWeight": 390.46100000000007 }, "6:10:6": { "key": "6:10:6", "chemicalFormula": "C29H22FNO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1FC1=C[C-]=C[C+]=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2cc(F)cc(N(c3ccccc3)c3ccc4ccccc4c3)c2)cc1", "lambdaMaxShift": 290, - "molecularWeight": 419.5 + "molecularWeight": 419.49900000000014 }, "6:10:7": { "key": "6:10:7", "chemicalFormula": "C26H18FN3", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1FC1=C[C-]=C[C+]=C1[C+]1=NC=CN=C1", + "smiles": "Fc1cc(-c2cnccn2)cc(N(c2ccccc2)c2ccc3ccccc3c2)c1", "lambdaMaxShift": 365, - "molecularWeight": 391.5 + "molecularWeight": 391.44900000000007 }, "6:10:8": { "key": "6:10:8", "chemicalFormula": "C27H18FN3O2", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1FC1=C[C-]=C[C+]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2cc(F)cc(N(c3ccccc3)c3ccc4ccccc4c3)c2)nc1", "lambdaMaxShift": 410, - "molecularWeight": 435.5 + "molecularWeight": 435.45800000000014 }, "6:10:9": { "key": "6:10:9", "chemicalFormula": "C30H22FNO", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1FC1=C[C-]=C[C+]=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2cc(F)cc(N(c3ccccc3)c3ccc4ccccc4c3)c2)cc1", "lambdaMaxShift": 370, - "molecularWeight": 431.5 + "molecularWeight": 431.51000000000016 }, "6:10:10": { "key": "6:10:10", "chemicalFormula": "C29H22FN", - "smiles": "C1([N-]C2=CC=CC=C2)=CC=C(C=CC=C3)C3=C1FC1=C[C-]=C[C+]=C1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2cc(F)cc(N(c3ccccc3)c3ccc4ccccc4c3)c2)cc1", "lambdaMaxShift": 300, - "molecularWeight": 403.5 + "molecularWeight": 403.5000000000001 }, "7:0:0": { "key": "7:0:0", "chemicalFormula": "C12H8N", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2", + "smiles": "c1ccc2c(c1)[n-]c1ccccc12", "lambdaMaxShift": 250, - "molecularWeight": 166.2 + "molecularWeight": 166.20299999999997 }, "7:0:1": { "key": "7:0:1", - "chemicalFormula": "C18H12N2O2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 355, - "molecularWeight": 288.29999999999995 + "molecularWeight": 288.306 }, "7:0:2": { "key": "7:0:2", - "chemicalFormula": "C20H14N2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 300, - "molecularWeight": 282.29999999999995 + "molecularWeight": 282.34599999999995 }, "7:0:3": { "key": "7:0:3", - "chemicalFormula": "C19H12N2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 325, - "molecularWeight": 268.29999999999995 + "molecularWeight": 268.31899999999996 }, "7:0:4": { "key": "7:0:4", - "chemicalFormula": "C16H11NS", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 280, - "molecularWeight": 249.29999999999998 + "molecularWeight": 249.338 }, "7:0:5": { "key": "7:0:5", - "chemicalFormula": "C17H12N2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 310, - "molecularWeight": 244.29999999999998 + "molecularWeight": 244.297 }, "7:0:6": { "key": "7:0:6", - "chemicalFormula": "C19H15NO", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 250, - "molecularWeight": 273.29999999999995 + "molecularWeight": 273.335 }, "7:0:7": { "key": "7:0:7", - "chemicalFormula": "C16H11N3", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 325, - "molecularWeight": 245.29999999999998 + "molecularWeight": 245.285 }, "7:0:8": { "key": "7:0:8", - "chemicalFormula": "C17H11N3O2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 370, - "molecularWeight": 289.29999999999995 + "molecularWeight": 289.294 }, "7:0:9": { "key": "7:0:9", - "chemicalFormula": "C20H15NO", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 330, - "molecularWeight": 285.29999999999995 + "molecularWeight": 285.346 }, "7:0:10": { "key": "7:0:10", - "chemicalFormula": "C19H15N", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 260, - "molecularWeight": 257.29999999999995 + "molecularWeight": 257.33599999999996 }, "7:1:0": { "key": "7:1:0", - "chemicalFormula": "C18H12N", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=[C-]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 300, - "molecularWeight": 242.29999999999998 + "molecularWeight": 242.301 }, "7:1:1": { "key": "7:1:1", - "chemicalFormula": "C24H16N2O2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=[C-]C=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 405, - "molecularWeight": 364.4 + "molecularWeight": 364.4040000000001 }, "7:1:2": { "key": "7:1:2", - "chemicalFormula": "C26H18N2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=[C-]C=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 350, - "molecularWeight": 358.4 + "molecularWeight": 358.444 }, "7:1:3": { "key": "7:1:3", - "chemicalFormula": "C25H16N2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=[C-]C=C1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 375, - "molecularWeight": 344.4 + "molecularWeight": 344.4170000000001 }, "7:1:4": { "key": "7:1:4", - "chemicalFormula": "C22H15NS", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=[C-]C=C1[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 330, - "molecularWeight": 325.4 + "molecularWeight": 325.436 }, "7:1:5": { "key": "7:1:5", - "chemicalFormula": "C23H16N2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=[C-]C=C1[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 360, - "molecularWeight": 320.4 + "molecularWeight": 320.395 }, "7:1:6": { "key": "7:1:6", - "chemicalFormula": "C25H19NO", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=[C-]C=C1COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 300, - "molecularWeight": 349.4 + "molecularWeight": 349.43300000000005 }, "7:1:7": { "key": "7:1:7", - "chemicalFormula": "C22H15N3", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=[C-]C=C1[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 375, - "molecularWeight": 321.4 + "molecularWeight": 321.383 }, "7:1:8": { "key": "7:1:8", - "chemicalFormula": "C23H15N3O2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=[C-]C=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 420, - "molecularWeight": 365.4 + "molecularWeight": 365.3920000000001 }, "7:1:9": { "key": "7:1:9", - "chemicalFormula": "C26H19NO", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=[C-]C=C1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 380, - "molecularWeight": 361.4 + "molecularWeight": 361.44400000000013 }, "7:1:10": { "key": "7:1:10", - "chemicalFormula": "C25H19N", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=[C-]C=C1CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 310, - "molecularWeight": 333.4 + "molecularWeight": 333.434 }, "7:2:0": { "key": "7:2:0", - "chemicalFormula": "C18H12N", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=CC=[C-]1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 270, - "molecularWeight": 242.29999999999998 + "molecularWeight": 242.301 }, "7:2:1": { "key": "7:2:1", - "chemicalFormula": "C24H16N2O2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 375, - "molecularWeight": 364.4 + "molecularWeight": 364.4040000000001 }, "7:2:2": { "key": "7:2:2", - "chemicalFormula": "C26H18N2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 320, - "molecularWeight": 358.4 + "molecularWeight": 358.444 }, "7:2:3": { "key": "7:2:3", - "chemicalFormula": "C25H16N2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=CC=[C-]1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 345, - "molecularWeight": 344.4 + "molecularWeight": 344.4170000000001 }, "7:2:4": { "key": "7:2:4", - "chemicalFormula": "C22H15NS", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=CC=[C-]1[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 300, - "molecularWeight": 325.4 + "molecularWeight": 325.436 }, "7:2:5": { "key": "7:2:5", - "chemicalFormula": "C23H16N2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=CC=[C-]1[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 330, - "molecularWeight": 320.4 + "molecularWeight": 320.395 }, "7:2:6": { "key": "7:2:6", - "chemicalFormula": "C25H19NO", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=CC=[C-]1COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 270, - "molecularWeight": 349.4 + "molecularWeight": 349.43300000000005 }, "7:2:7": { "key": "7:2:7", - "chemicalFormula": "C22H15N3", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=CC=[C-]1[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 345, - "molecularWeight": 321.4 + "molecularWeight": 321.383 }, "7:2:8": { "key": "7:2:8", - "chemicalFormula": "C23H15N3O2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 390, - "molecularWeight": 365.4 + "molecularWeight": 365.3920000000001 }, "7:2:9": { "key": "7:2:9", - "chemicalFormula": "C26H19NO", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 350, - "molecularWeight": 361.4 + "molecularWeight": 361.44400000000013 }, "7:2:10": { "key": "7:2:10", - "chemicalFormula": "C25H19N", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=CC=[C-]1CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 280, - "molecularWeight": 333.4 + "molecularWeight": 333.434 }, "7:3:0": { "key": "7:3:0", - "chemicalFormula": "C26H16N", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=CC=[C-]1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 360, - "molecularWeight": 342.4 + "molecularWeight": 242.301 }, "7:3:1": { "key": "7:3:1", - "chemicalFormula": "C32H20N2O2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 465, - "molecularWeight": 464.5 + "molecularWeight": 364.4040000000001 }, "7:3:2": { "key": "7:3:2", - "chemicalFormula": "C34H22N2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 410, - "molecularWeight": 458.5 + "molecularWeight": 358.444 }, "7:3:3": { "key": "7:3:3", - "chemicalFormula": "C33H20N2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=CC=[C-]1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 435, - "molecularWeight": 444.5 + "molecularWeight": 344.4170000000001 }, "7:3:4": { "key": "7:3:4", - "chemicalFormula": "C30H19NS", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=CC=[C-]1[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 390, - "molecularWeight": 425.5 + "molecularWeight": 325.436 }, "7:3:5": { "key": "7:3:5", - "chemicalFormula": "C31H20N2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=CC=[C-]1[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 420, - "molecularWeight": 420.5 + "molecularWeight": 320.395 }, "7:3:6": { "key": "7:3:6", - "chemicalFormula": "C33H23NO", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=CC=[C-]1COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 360, - "molecularWeight": 449.5 + "molecularWeight": 349.43300000000005 }, "7:3:7": { "key": "7:3:7", - "chemicalFormula": "C30H19N3", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=CC=[C-]1[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 435, - "molecularWeight": 421.5 + "molecularWeight": 321.383 }, "7:3:8": { "key": "7:3:8", - "chemicalFormula": "C31H19N3O2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 480, - "molecularWeight": 465.5 + "molecularWeight": 365.3920000000001 }, "7:3:9": { "key": "7:3:9", - "chemicalFormula": "C34H23NO", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 440, - "molecularWeight": 461.5 + "molecularWeight": 361.44400000000013 }, "7:3:10": { "key": "7:3:10", - "chemicalFormula": "C33H23N", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=CC=[C-]1CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 370, - "molecularWeight": 433.5 + "molecularWeight": 333.434 }, "7:4:0": { "key": "7:4:0", - "chemicalFormula": "C19H14NO", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2COC1=C[C-]=C[C+]=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 270, - "molecularWeight": 272.29999999999995 + "molecularWeight": 272.327 }, "7:4:1": { "key": "7:4:1", - "chemicalFormula": "C25H18N2O3", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2COC1=C[C-]=C[C+]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 375, - "molecularWeight": 394.4 + "molecularWeight": 394.4300000000001 }, "7:4:2": { "key": "7:4:2", - "chemicalFormula": "C27H20N2O", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2COC1=C[C-]=C[C+]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 320, - "molecularWeight": 388.4 + "molecularWeight": 388.4700000000001 }, "7:4:3": { "key": "7:4:3", - "chemicalFormula": "C26H18N2O", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2COC1=C[C-]=C[C+]=C1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 345, - "molecularWeight": 374.4 + "molecularWeight": 374.4430000000001 }, "7:4:4": { "key": "7:4:4", - "chemicalFormula": "C23H17NOS", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2COC1=C[C-]=C[C+]=C1[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 300, - "molecularWeight": 355.4 + "molecularWeight": 355.46200000000005 }, "7:4:5": { "key": "7:4:5", - "chemicalFormula": "C24H18N2O", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2COC1=C[C-]=C[C+]=C1[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 330, - "molecularWeight": 350.4 + "molecularWeight": 350.42100000000005 }, "7:4:6": { "key": "7:4:6", - "chemicalFormula": "C26H21NO2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2COC1=C[C-]=C[C+]=C1COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 270, - "molecularWeight": 379.4 + "molecularWeight": 379.4590000000001 }, "7:4:7": { "key": "7:4:7", - "chemicalFormula": "C23H17N3O", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2COC1=C[C-]=C[C+]=C1[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 345, - "molecularWeight": 351.4 + "molecularWeight": 351.40900000000005 }, "7:4:8": { "key": "7:4:8", - "chemicalFormula": "C24H17N3O3", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2COC1=C[C-]=C[C+]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 390, - "molecularWeight": 395.4 + "molecularWeight": 395.4180000000001 }, "7:4:9": { "key": "7:4:9", - "chemicalFormula": "C27H21NO2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2COC1=C[C-]=C[C+]=C1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 350, - "molecularWeight": 391.4 + "molecularWeight": 391.47000000000014 }, "7:4:10": { "key": "7:4:10", - "chemicalFormula": "C26H21NO", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2COC1=C[C-]=C[C+]=C1CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 280, - "molecularWeight": 363.4 + "molecularWeight": 363.4600000000001 }, "7:5:0": { "key": "7:5:0", - "chemicalFormula": "C22H14N", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C12=CC=[C+]C=C1C=[C-]C=C2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 275, - "molecularWeight": 292.4 + "molecularWeight": 292.361 }, "7:5:1": { "key": "7:5:1", - "chemicalFormula": "C28H18N2O2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C12=CC=[C+]C=C1C=[C-]C=C2O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 380, - "molecularWeight": 414.5 + "molecularWeight": 414.4640000000001 }, "7:5:2": { "key": "7:5:2", - "chemicalFormula": "C30H20N2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C12=CC=[C+]C=C1C=[C-]C=C2C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 325, - "molecularWeight": 408.5 + "molecularWeight": 408.5040000000001 }, "7:5:3": { "key": "7:5:3", - "chemicalFormula": "C29H18N2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C12=CC=[C+]C=C1C=[C-]C=C2N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 350, - "molecularWeight": 394.5 + "molecularWeight": 394.4770000000001 }, "7:5:4": { "key": "7:5:4", - "chemicalFormula": "C26H17NS", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 305, - "molecularWeight": 375.5 + "molecularWeight": 375.49600000000004 }, "7:5:5": { "key": "7:5:5", - "chemicalFormula": "C27H18N2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 335, - "molecularWeight": 370.5 + "molecularWeight": 370.45500000000004 }, "7:5:6": { "key": "7:5:6", - "chemicalFormula": "C29H21NO", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C12=CC=[C+]C=C1C=[C-]C=C2COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 275, - "molecularWeight": 399.5 + "molecularWeight": 399.4930000000001 }, "7:5:7": { "key": "7:5:7", - "chemicalFormula": "C26H17N3", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 350, - "molecularWeight": 371.5 + "molecularWeight": 371.44300000000004 }, "7:5:8": { "key": "7:5:8", - "chemicalFormula": "C27H17N3O2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C12=CC=[C+]C=C1C=[C-]C=C2O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 395, - "molecularWeight": 415.5 + "molecularWeight": 415.4520000000001 }, "7:5:9": { "key": "7:5:9", - "chemicalFormula": "C30H21NO", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C12=CC=[C+]C=C1C=[C-]C=C2O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 355, - "molecularWeight": 411.5 + "molecularWeight": 411.50400000000013 }, "7:5:10": { "key": "7:5:10", - "chemicalFormula": "C29H21N", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C12=CC=[C+]C=C1C=[C-]C=C2CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 285, - "molecularWeight": 383.5 + "molecularWeight": 383.4940000000001 }, "7:6:0": { "key": "7:6:0", - "chemicalFormula": "C22H14N", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C1(C=CC=C2)=C2[C+]=CC=[C-]1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 330, - "molecularWeight": 292.4 + "molecularWeight": 292.361 }, "7:6:1": { "key": "7:6:1", - "chemicalFormula": "C28H18N2O2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C1(C=CC=C2)=C2[C+]=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 435, - "molecularWeight": 414.5 + "molecularWeight": 414.4640000000001 }, "7:6:2": { "key": "7:6:2", - "chemicalFormula": "C30H20N2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C1(C=CC=C2)=C2[C+]=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 380, - "molecularWeight": 408.5 + "molecularWeight": 408.5040000000001 }, "7:6:3": { "key": "7:6:3", - "chemicalFormula": "C29H18N2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C1(C=CC=C2)=C2[C+]=CC=[C-]1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 405, - "molecularWeight": 394.5 + "molecularWeight": 394.4770000000001 }, "7:6:4": { "key": "7:6:4", - "chemicalFormula": "C26H17NS", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 360, - "molecularWeight": 375.5 + "molecularWeight": 375.49600000000004 }, "7:6:5": { "key": "7:6:5", - "chemicalFormula": "C27H18N2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 390, - "molecularWeight": 370.5 + "molecularWeight": 370.45500000000004 }, "7:6:6": { "key": "7:6:6", - "chemicalFormula": "C29H21NO", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C1(C=CC=C2)=C2[C+]=CC=[C-]1COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 330, - "molecularWeight": 399.5 + "molecularWeight": 399.4930000000001 }, "7:6:7": { "key": "7:6:7", - "chemicalFormula": "C26H17N3", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 405, - "molecularWeight": 371.5 + "molecularWeight": 371.44300000000004 }, "7:6:8": { "key": "7:6:8", - "chemicalFormula": "C27H17N3O2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C1(C=CC=C2)=C2[C+]=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 450, - "molecularWeight": 415.5 + "molecularWeight": 415.4520000000001 }, "7:6:9": { "key": "7:6:9", - "chemicalFormula": "C30H21NO", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C1(C=CC=C2)=C2[C+]=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 410, - "molecularWeight": 411.5 + "molecularWeight": 411.50400000000013 }, "7:6:10": { "key": "7:6:10", - "chemicalFormula": "C29H21N", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C1(C=CC=C2)=C2[C+]=CC=[C-]1CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 340, - "molecularWeight": 383.5 + "molecularWeight": 383.4940000000001 }, "7:7:0": { "key": "7:7:0", - "chemicalFormula": "C20H14N", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[CH-]=CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 320, - "molecularWeight": 268.29999999999995 + "molecularWeight": 268.339 }, "7:7:1": { "key": "7:7:1", - "chemicalFormula": "C26H18N2O2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[CH-]=CC1=CC=[C+]C=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 425, - "molecularWeight": 390.4 + "molecularWeight": 390.4420000000001 }, "7:7:2": { "key": "7:7:2", - "chemicalFormula": "C28H20N2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[CH-]=CC1=CC=[C+]C=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 370, - "molecularWeight": 384.4 + "molecularWeight": 384.4820000000001 }, "7:7:3": { "key": "7:7:3", - "chemicalFormula": "C27H18N2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[CH-]=CC1=CC=[C+]C=C1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 395, - "molecularWeight": 370.4 + "molecularWeight": 370.4550000000001 }, "7:7:4": { "key": "7:7:4", - "chemicalFormula": "C24H17NS", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[CH-]=CC1=CC=[C+]C=C1[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 350, - "molecularWeight": 351.4 + "molecularWeight": 351.47400000000005 }, "7:7:5": { "key": "7:7:5", - "chemicalFormula": "C25H18N2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[CH-]=CC1=CC=[C+]C=C1[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 380, - "molecularWeight": 346.4 + "molecularWeight": 346.43300000000005 }, "7:7:6": { "key": "7:7:6", - "chemicalFormula": "C27H21NO", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[CH-]=CC1=CC=[C+]C=C1COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 320, - "molecularWeight": 375.4 + "molecularWeight": 375.4710000000001 }, "7:7:7": { "key": "7:7:7", - "chemicalFormula": "C24H17N3", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[CH-]=CC1=CC=[C+]C=C1[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 395, - "molecularWeight": 347.4 + "molecularWeight": 347.42100000000005 }, "7:7:8": { "key": "7:7:8", - "chemicalFormula": "C25H17N3O2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[CH-]=CC1=CC=[C+]C=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 440, - "molecularWeight": 391.4 + "molecularWeight": 391.4300000000001 }, "7:7:9": { "key": "7:7:9", - "chemicalFormula": "C28H21NO", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[CH-]=CC1=CC=[C+]C=C1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 400, - "molecularWeight": 387.4 + "molecularWeight": 387.48200000000014 }, "7:7:10": { "key": "7:7:10", - "chemicalFormula": "C27H21N", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[CH-]=CC1=CC=[C+]C=C1CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 330, - "molecularWeight": 359.4 + "molecularWeight": 359.4720000000001 }, "7:8:0": { "key": "7:8:0", - "chemicalFormula": "C18H10N3S", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C12=NSN=C1[C+]=CC=[C-]2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 370, - "molecularWeight": 300.4 + "molecularWeight": 300.36600000000004 }, "7:8:1": { "key": "7:8:1", - "chemicalFormula": "C24H14N4O2S", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C12=NSN=C1[C+]=CC=[C-]2O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 475, - "molecularWeight": 422.5 + "molecularWeight": 422.46900000000016 }, "7:8:2": { "key": "7:8:2", - "chemicalFormula": "C26H16N4S", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C12=NSN=C1[C+]=CC=[C-]2C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 420, - "molecularWeight": 416.5 + "molecularWeight": 416.5090000000001 }, "7:8:3": { "key": "7:8:3", - "chemicalFormula": "C25H14N4S", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C12=NSN=C1[C+]=CC=[C-]2N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 445, - "molecularWeight": 402.5 + "molecularWeight": 402.48200000000014 }, "7:8:4": { "key": "7:8:4", - "chemicalFormula": "C22H13N3S2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C12=NSN=C1[C+]=CC=[C-]2[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 400, - "molecularWeight": 383.5 + "molecularWeight": 383.5010000000001 }, "7:8:5": { "key": "7:8:5", - "chemicalFormula": "C23H14N4S", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C12=NSN=C1[C+]=CC=[C-]2[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 430, - "molecularWeight": 378.5 + "molecularWeight": 378.4600000000001 }, "7:8:6": { "key": "7:8:6", - "chemicalFormula": "C25H17N3OS", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C12=NSN=C1[C+]=CC=[C-]2COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 370, - "molecularWeight": 407.5 + "molecularWeight": 407.49800000000016 }, "7:8:7": { "key": "7:8:7", - "chemicalFormula": "C22H13N5S", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C12=NSN=C1[C+]=CC=[C-]2[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 445, - "molecularWeight": 379.5 + "molecularWeight": 379.4480000000001 }, "7:8:8": { "key": "7:8:8", - "chemicalFormula": "C23H13N5O2S", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C12=NSN=C1[C+]=CC=[C-]2O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 490, - "molecularWeight": 423.5 + "molecularWeight": 423.45700000000016 }, "7:8:9": { "key": "7:8:9", - "chemicalFormula": "C26H17N3OS", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C12=NSN=C1[C+]=CC=[C-]2O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 450, - "molecularWeight": 419.5 + "molecularWeight": 419.5090000000002 }, "7:8:10": { "key": "7:8:10", - "chemicalFormula": "C25H17N3S", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2C12=NSN=C1[C+]=CC=[C-]2CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 380, - "molecularWeight": 391.5 + "molecularWeight": 391.49900000000014 }, "7:9:0": { "key": "7:9:0", - "chemicalFormula": "C18H12N", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=C[C-]=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 260, - "molecularWeight": 242.29999999999998 + "molecularWeight": 242.301 }, "7:9:1": { "key": "7:9:1", - "chemicalFormula": "C24H16N2O2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=C[C-]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 365, - "molecularWeight": 364.4 + "molecularWeight": 364.4040000000001 }, "7:9:2": { "key": "7:9:2", - "chemicalFormula": "C26H18N2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=C[C-]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 310, - "molecularWeight": 358.4 + "molecularWeight": 358.444 }, "7:9:3": { "key": "7:9:3", - "chemicalFormula": "C25H16N2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=C[C-]=C1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 335, - "molecularWeight": 344.4 + "molecularWeight": 344.4170000000001 }, "7:9:4": { "key": "7:9:4", - "chemicalFormula": "C22H15NS", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=C[C-]=C1[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 290, - "molecularWeight": 325.4 + "molecularWeight": 325.436 }, "7:9:5": { "key": "7:9:5", - "chemicalFormula": "C23H16N2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=C[C-]=C1[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 320, - "molecularWeight": 320.4 + "molecularWeight": 320.395 }, "7:9:6": { "key": "7:9:6", - "chemicalFormula": "C25H19NO", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=C[C-]=C1COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 260, - "molecularWeight": 349.4 + "molecularWeight": 349.43300000000005 }, "7:9:7": { "key": "7:9:7", - "chemicalFormula": "C22H15N3", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=C[C-]=C1[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 335, - "molecularWeight": 321.4 + "molecularWeight": 321.383 }, "7:9:8": { "key": "7:9:8", - "chemicalFormula": "C23H15N3O2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=C[C-]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 380, - "molecularWeight": 365.4 + "molecularWeight": 365.3920000000001 }, "7:9:9": { "key": "7:9:9", - "chemicalFormula": "C26H19NO", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=C[C-]=C1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 340, - "molecularWeight": 361.4 + "molecularWeight": 361.44400000000013 }, "7:9:10": { "key": "7:9:10", - "chemicalFormula": "C25H19N", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2[C+]1=CC=C[C-]=C1CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 270, - "molecularWeight": 333.4 + "molecularWeight": 333.434 }, "7:10:0": { "key": "7:10:0", - "chemicalFormula": "C18H11FN", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2FC1=C[C-]=C[C+]=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 250, - "molecularWeight": 260.29999999999995 + "molecularWeight": 260.29099999999994 }, "7:10:1": { "key": "7:10:1", - "chemicalFormula": "C24H15FN2O2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2FC1=C[C-]=C[C+]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 355, - "molecularWeight": 382.4 + "molecularWeight": 382.39400000000006 }, "7:10:2": { "key": "7:10:2", - "chemicalFormula": "C26H17FN2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2FC1=C[C-]=C[C+]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 300, - "molecularWeight": 376.4 + "molecularWeight": 376.434 }, "7:10:3": { "key": "7:10:3", - "chemicalFormula": "C25H15FN2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2FC1=C[C-]=C[C+]=C1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 325, - "molecularWeight": 362.4 + "molecularWeight": 362.40700000000004 }, "7:10:4": { "key": "7:10:4", - "chemicalFormula": "C22H14FNS", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2FC1=C[C-]=C[C+]=C1[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 280, - "molecularWeight": 343.4 + "molecularWeight": 343.426 }, "7:10:5": { "key": "7:10:5", - "chemicalFormula": "C23H15FN2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2FC1=C[C-]=C[C+]=C1[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 310, - "molecularWeight": 338.4 + "molecularWeight": 338.385 }, "7:10:6": { "key": "7:10:6", - "chemicalFormula": "C25H18FNO", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2FC1=C[C-]=C[C+]=C1COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 250, - "molecularWeight": 367.4 + "molecularWeight": 367.42300000000006 }, "7:10:7": { "key": "7:10:7", - "chemicalFormula": "C22H14FN3", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2FC1=C[C-]=C[C+]=C1[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 325, - "molecularWeight": 339.4 + "molecularWeight": 339.373 }, "7:10:8": { "key": "7:10:8", - "chemicalFormula": "C23H14FN3O2", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2FC1=C[C-]=C[C+]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 370, - "molecularWeight": 383.4 + "molecularWeight": 383.38200000000006 }, "7:10:9": { "key": "7:10:9", - "chemicalFormula": "C26H18FNO", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2FC1=C[C-]=C[C+]=C1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 330, - "molecularWeight": 379.4 + "molecularWeight": 379.4340000000001 }, "7:10:10": { "key": "7:10:10", - "chemicalFormula": "C25H18FN", - "smiles": "C12=CC=CC=C1C3=CC=CC=C3[N-]2FC1=C[C-]=C[C+]=C1CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 260, - "molecularWeight": 351.4 + "molecularWeight": 351.42400000000004 }, "8:0:0": { "key": "8:0:0", "chemicalFormula": "C12H8NS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2", + "smiles": "c1ccc2c(c1)[N-]c1ccccc1S2", "lambdaMaxShift": 270, - "molecularWeight": 198.3 + "molecularWeight": 198.27 }, "8:0:1": { "key": "8:0:1", - "chemicalFormula": "C18H12N2O2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 375, - "molecularWeight": 320.4 + "molecularWeight": 320.37300000000005 }, "8:0:2": { "key": "8:0:2", - "chemicalFormula": "C20H14N2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 320, - "molecularWeight": 314.4 + "molecularWeight": 314.413 }, "8:0:3": { "key": "8:0:3", - "chemicalFormula": "C19H12N2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 345, - "molecularWeight": 300.4 + "molecularWeight": 300.386 }, "8:0:4": { "key": "8:0:4", - "chemicalFormula": "C16H11NS2", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 300, - "molecularWeight": 281.4 + "molecularWeight": 281.40500000000003 }, "8:0:5": { "key": "8:0:5", - "chemicalFormula": "C17H12N2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 330, - "molecularWeight": 276.4 + "molecularWeight": 276.36400000000003 }, "8:0:6": { "key": "8:0:6", - "chemicalFormula": "C19H15NOS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 270, - "molecularWeight": 305.4 + "molecularWeight": 305.40200000000004 }, "8:0:7": { "key": "8:0:7", - "chemicalFormula": "C16H11N3S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 345, - "molecularWeight": 277.4 + "molecularWeight": 277.35200000000003 }, "8:0:8": { "key": "8:0:8", - "chemicalFormula": "C17H11N3O2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 390, - "molecularWeight": 321.4 + "molecularWeight": 321.36100000000005 }, "8:0:9": { "key": "8:0:9", - "chemicalFormula": "C20H15NOS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 350, - "molecularWeight": 317.4 + "molecularWeight": 317.413 }, "8:0:10": { "key": "8:0:10", - "chemicalFormula": "C19H15NS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 280, - "molecularWeight": 289.4 + "molecularWeight": 289.403 }, "8:1:0": { "key": "8:1:0", - "chemicalFormula": "C18H12NS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=[C-]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 320, - "molecularWeight": 274.4 + "molecularWeight": 274.368 }, "8:1:1": { "key": "8:1:1", "chemicalFormula": "C24H16N2O2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=[C-]C=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(N3c4ccccc4Sc4ccccc43)cc2)cc1", "lambdaMaxShift": 425, - "molecularWeight": 396.5 + "molecularWeight": 396.4710000000001 }, "8:1:2": { "key": "8:1:2", - "chemicalFormula": "C26H18N2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=[C-]C=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 370, - "molecularWeight": 390.5 + "molecularWeight": 390.5110000000001 }, "8:1:3": { "key": "8:1:3", "chemicalFormula": "C25H16N2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=[C-]C=C1N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2ccc(N3c4ccccc4Sc4ccccc43)cc2)cc1", "lambdaMaxShift": 395, - "molecularWeight": 376.5 + "molecularWeight": 376.4840000000001 }, "8:1:4": { "key": "8:1:4", "chemicalFormula": "C22H15NS2", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=[C-]C=C1[C+]1=CSC=C1", + "smiles": "c1ccc2c(c1)Sc1ccccc1N2c1ccc(-c2ccsc2)cc1", "lambdaMaxShift": 350, - "molecularWeight": 357.5 + "molecularWeight": 357.50300000000004 }, "8:1:5": { "key": "8:1:5", "chemicalFormula": "C23H16N2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=[C-]C=C1[C+]1=NC=CC=C1", + "smiles": "c1ccc(-c2ccc(N3c4ccccc4Sc4ccccc43)cc2)nc1", "lambdaMaxShift": 380, - "molecularWeight": 352.5 + "molecularWeight": 352.46200000000005 }, "8:1:6": { "key": "8:1:6", "chemicalFormula": "C25H19NOS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=[C-]C=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccc(N3c4ccccc4Sc4ccccc43)cc2)cc1", "lambdaMaxShift": 320, - "molecularWeight": 381.5 + "molecularWeight": 381.5000000000001 }, "8:1:7": { "key": "8:1:7", "chemicalFormula": "C22H15N3S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=[C-]C=C1[C+]1=NC=CN=C1", + "smiles": "c1ccc2c(c1)Sc1ccccc1N2c1ccc(-c2cnccn2)cc1", "lambdaMaxShift": 395, - "molecularWeight": 353.5 + "molecularWeight": 353.45000000000005 }, "8:1:8": { "key": "8:1:8", "chemicalFormula": "C23H15N3O2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=[C-]C=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(N3c4ccccc4Sc4ccccc43)cc2)nc1", "lambdaMaxShift": 440, - "molecularWeight": 397.5 + "molecularWeight": 397.4590000000001 }, "8:1:9": { "key": "8:1:9", "chemicalFormula": "C26H19NOS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=[C-]C=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2ccc(N3c4ccccc4Sc4ccccc43)cc2)cc1", "lambdaMaxShift": 400, - "molecularWeight": 393.5 + "molecularWeight": 393.51100000000014 }, "8:1:10": { "key": "8:1:10", "chemicalFormula": "C25H19NS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=[C-]C=C1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2ccc(N3c4ccccc4Sc4ccccc43)cc2)cc1", "lambdaMaxShift": 330, - "molecularWeight": 365.5 + "molecularWeight": 365.5010000000001 }, "8:2:0": { "key": "8:2:0", - "chemicalFormula": "C18H12NS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=CC=[C-]1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 290, - "molecularWeight": 274.4 + "molecularWeight": 274.36800000000005 }, "8:2:1": { "key": "8:2:1", "chemicalFormula": "C24H16N2O2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccccc2N2c3ccccc3Sc3ccccc32)cc1", "lambdaMaxShift": 395, - "molecularWeight": 396.5 + "molecularWeight": 396.4710000000002 }, "8:2:2": { "key": "8:2:2", - "chemicalFormula": "C26H18N2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 340, - "molecularWeight": 390.5 + "molecularWeight": 390.51100000000014 }, "8:2:3": { "key": "8:2:3", "chemicalFormula": "C25H16N2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=CC=[C-]1N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2ccccc2N2c3ccccc3Sc3ccccc32)cc1", "lambdaMaxShift": 365, - "molecularWeight": 376.5 + "molecularWeight": 376.48400000000015 }, "8:2:4": { "key": "8:2:4", "chemicalFormula": "C22H15NS2", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=CC=[C-]1[C+]1=CSC=C1", + "smiles": "c1ccc2c(c1)Sc1ccccc1N2c1ccccc1-c1ccsc1", "lambdaMaxShift": 320, - "molecularWeight": 357.5 + "molecularWeight": 357.5030000000001 }, "8:2:5": { "key": "8:2:5", "chemicalFormula": "C23H16N2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=CC=[C-]1[C+]1=NC=CC=C1", + "smiles": "c1ccc(-c2ccccc2N2c3ccccc3Sc3ccccc32)nc1", "lambdaMaxShift": 350, - "molecularWeight": 352.5 + "molecularWeight": 352.4620000000001 }, "8:2:6": { "key": "8:2:6", "chemicalFormula": "C25H19NOS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=CC=[C-]1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccccc2N2c3ccccc3Sc3ccccc32)cc1", "lambdaMaxShift": 290, - "molecularWeight": 381.5 + "molecularWeight": 381.50000000000017 }, "8:2:7": { "key": "8:2:7", "chemicalFormula": "C22H15N3S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=CC=[C-]1[C+]1=NC=CN=C1", + "smiles": "c1ccc2c(c1)Sc1ccccc1N2c1ccccc1-c1cnccn1", "lambdaMaxShift": 365, - "molecularWeight": 353.5 + "molecularWeight": 353.4500000000001 }, "8:2:8": { "key": "8:2:8", "chemicalFormula": "C23H15N3O2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccccc2N2c3ccccc3Sc3ccccc32)nc1", "lambdaMaxShift": 410, - "molecularWeight": 397.5 + "molecularWeight": 397.4590000000002 }, "8:2:9": { "key": "8:2:9", "chemicalFormula": "C26H19NOS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2ccccc2N2c3ccccc3Sc3ccccc32)cc1", "lambdaMaxShift": 370, - "molecularWeight": 393.5 + "molecularWeight": 393.5110000000002 }, "8:2:10": { "key": "8:2:10", "chemicalFormula": "C25H19NS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=CC=[C-]1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2ccccc2N2c3ccccc3Sc3ccccc32)cc1", "lambdaMaxShift": 300, - "molecularWeight": 365.5 + "molecularWeight": 365.50100000000015 }, "8:3:0": { "key": "8:3:0", - "chemicalFormula": "C26H16NS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=CC=[C-]1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 380, - "molecularWeight": 374.5 + "molecularWeight": 274.36800000000005 }, "8:3:1": { "key": "8:3:1", "chemicalFormula": "C32H20N2O2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2c3ccccc3c(N3c4ccccc4Sc4ccccc43)c3ccccc23)cc1", "lambdaMaxShift": 485, - "molecularWeight": 496.6 + "molecularWeight": 396.4710000000002 }, "8:3:2": { "key": "8:3:2", - "chemicalFormula": "C34H22N2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 430, - "molecularWeight": 490.6 + "molecularWeight": 390.51100000000014 }, "8:3:3": { "key": "8:3:3", "chemicalFormula": "C33H20N2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=CC=[C-]1N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2c3ccccc3c(N3c4ccccc4Sc4ccccc43)c3ccccc23)cc1", "lambdaMaxShift": 455, - "molecularWeight": 476.6 + "molecularWeight": 376.48400000000015 }, "8:3:4": { "key": "8:3:4", "chemicalFormula": "C30H19NS2", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=CC=[C-]1[C+]1=CSC=C1", + "smiles": "c1ccc2c(c1)Sc1ccccc1N2c1c2ccccc2c(-c2ccsc2)c2ccccc12", "lambdaMaxShift": 410, - "molecularWeight": 457.6 + "molecularWeight": 357.5030000000001 }, "8:3:5": { "key": "8:3:5", "chemicalFormula": "C31H20N2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=CC=[C-]1[C+]1=NC=CC=C1", + "smiles": "c1ccc(-c2c3ccccc3c(N3c4ccccc4Sc4ccccc43)c3ccccc23)nc1", "lambdaMaxShift": 440, - "molecularWeight": 452.6 + "molecularWeight": 352.4620000000001 }, "8:3:6": { "key": "8:3:6", "chemicalFormula": "C33H23NOS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=CC=[C-]1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2c3ccccc3c(N3c4ccccc4Sc4ccccc43)c3ccccc23)cc1", "lambdaMaxShift": 380, - "molecularWeight": 481.6 + "molecularWeight": 381.50000000000017 }, "8:3:7": { "key": "8:3:7", "chemicalFormula": "C30H19N3S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=CC=[C-]1[C+]1=NC=CN=C1", + "smiles": "c1ccc2c(c1)Sc1ccccc1N2c1c2ccccc2c(-c2cnccn2)c2ccccc12", "lambdaMaxShift": 455, - "molecularWeight": 453.6 + "molecularWeight": 353.4500000000001 }, "8:3:8": { "key": "8:3:8", "chemicalFormula": "C31H19N3O2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2c3ccccc3c(N3c4ccccc4Sc4ccccc43)c3ccccc23)nc1", "lambdaMaxShift": 500, - "molecularWeight": 497.6 + "molecularWeight": 397.4590000000002 }, "8:3:9": { "key": "8:3:9", "chemicalFormula": "C34H23NOS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2c3ccccc3c(N3c4ccccc4Sc4ccccc43)c3ccccc23)cc1", "lambdaMaxShift": 460, - "molecularWeight": 493.6 + "molecularWeight": 393.5110000000002 }, "8:3:10": { "key": "8:3:10", "chemicalFormula": "C33H23NS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=CC=[C-]1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2c3ccccc3c(N3c4ccccc4Sc4ccccc43)c3ccccc23)cc1", "lambdaMaxShift": 390, - "molecularWeight": 465.6 + "molecularWeight": 365.50100000000015 }, "8:4:0": { "key": "8:4:0", - "chemicalFormula": "C19H14NOS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2COC1=C[C-]=C[C+]=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 290, - "molecularWeight": 304.4 + "molecularWeight": 304.39400000000006 }, "8:4:1": { "key": "8:4:1", "chemicalFormula": "C25H18N2O3S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2COC1=C[C-]=C[C+]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "COc1cc(-c2ccc([N+](=O)[O-])cc2)cc(N2c3ccccc3Sc3ccccc32)c1", "lambdaMaxShift": 395, - "molecularWeight": 426.5 + "molecularWeight": 426.4970000000002 }, "8:4:2": { "key": "8:4:2", - "chemicalFormula": "C27H20N2OS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2COC1=C[C-]=C[C+]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 340, - "molecularWeight": 420.5 + "molecularWeight": 420.53700000000015 }, "8:4:3": { "key": "8:4:3", "chemicalFormula": "C26H18N2OS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2COC1=C[C-]=C[C+]=C1N#CC1=CC=[C+]C=C1", + "smiles": "COc1cc(-c2ccc(C#N)cc2)cc(N2c3ccccc3Sc3ccccc32)c1", "lambdaMaxShift": 365, - "molecularWeight": 406.5 + "molecularWeight": 406.51000000000016 }, "8:4:4": { "key": "8:4:4", "chemicalFormula": "C23H17NOS2", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2COC1=C[C-]=C[C+]=C1[C+]1=CSC=C1", + "smiles": "COc1cc(-c2ccsc2)cc(N2c3ccccc3Sc3ccccc32)c1", "lambdaMaxShift": 320, - "molecularWeight": 387.5 + "molecularWeight": 387.5290000000001 }, "8:4:5": { "key": "8:4:5", "chemicalFormula": "C24H18N2OS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2COC1=C[C-]=C[C+]=C1[C+]1=NC=CC=C1", + "smiles": "COc1cc(-c2ccccn2)cc(N2c3ccccc3Sc3ccccc32)c1", "lambdaMaxShift": 350, - "molecularWeight": 382.5 + "molecularWeight": 382.4880000000001 }, "8:4:6": { "key": "8:4:6", "chemicalFormula": "C26H21NO2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2COC1=C[C-]=C[C+]=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2cc(OC)cc(N3c4ccccc4Sc4ccccc43)c2)cc1", "lambdaMaxShift": 290, - "molecularWeight": 411.5 + "molecularWeight": 411.5260000000002 }, "8:4:7": { "key": "8:4:7", "chemicalFormula": "C23H17N3OS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2COC1=C[C-]=C[C+]=C1[C+]1=NC=CN=C1", + "smiles": "COc1cc(-c2cnccn2)cc(N2c3ccccc3Sc3ccccc32)c1", "lambdaMaxShift": 365, - "molecularWeight": 383.5 + "molecularWeight": 383.4760000000001 }, "8:4:8": { "key": "8:4:8", "chemicalFormula": "C24H17N3O3S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2COC1=C[C-]=C[C+]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "COc1cc(-c2ccc([N+](=O)[O-])cn2)cc(N2c3ccccc3Sc3ccccc32)c1", "lambdaMaxShift": 410, - "molecularWeight": 427.5 + "molecularWeight": 427.4850000000002 }, "8:4:9": { "key": "8:4:9", "chemicalFormula": "C27H21NO2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2COC1=C[C-]=C[C+]=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "COc1cc(-c2ccc(C(C)=O)cc2)cc(N2c3ccccc3Sc3ccccc32)c1", "lambdaMaxShift": 370, - "molecularWeight": 423.5 + "molecularWeight": 423.5370000000002 }, "8:4:10": { "key": "8:4:10", "chemicalFormula": "C26H21NOS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2COC1=C[C-]=C[C+]=C1CC1=CC=[C+]C=C1", + "smiles": "COc1cc(-c2ccc(C)cc2)cc(N2c3ccccc3Sc3ccccc32)c1", "lambdaMaxShift": 300, - "molecularWeight": 395.5 + "molecularWeight": 395.52700000000016 }, "8:5:0": { "key": "8:5:0", - "chemicalFormula": "C22H14NS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C12=CC=[C+]C=C1C=[C-]C=C2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 295, - "molecularWeight": 324.5 + "molecularWeight": 324.42800000000005 }, "8:5:1": { "key": "8:5:1", "chemicalFormula": "C28H18N2O2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C12=CC=[C+]C=C1C=[C-]C=C2O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc3ccc(N4c5ccccc5Sc5ccccc54)cc3c2)cc1", "lambdaMaxShift": 400, - "molecularWeight": 446.6 + "molecularWeight": 446.5310000000002 }, "8:5:2": { "key": "8:5:2", - "chemicalFormula": "C30H20N2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C12=CC=[C+]C=C1C=[C-]C=C2C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 345, - "molecularWeight": 440.6 + "molecularWeight": 440.57100000000014 }, "8:5:3": { "key": "8:5:3", "chemicalFormula": "C29H18N2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C12=CC=[C+]C=C1C=[C-]C=C2N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2ccc3ccc(N4c5ccccc5Sc5ccccc54)cc3c2)cc1", "lambdaMaxShift": 370, - "molecularWeight": 426.6 + "molecularWeight": 426.54400000000015 }, "8:5:4": { "key": "8:5:4", "chemicalFormula": "C26H17NS2", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=CSC=C1", + "smiles": "c1ccc2c(c1)Sc1ccccc1N2c1ccc2ccc(-c3ccsc3)cc2c1", "lambdaMaxShift": 325, - "molecularWeight": 407.6 + "molecularWeight": 407.5630000000001 }, "8:5:5": { "key": "8:5:5", "chemicalFormula": "C27H18N2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=NC=CC=C1", + "smiles": "c1ccc(-c2ccc3ccc(N4c5ccccc5Sc5ccccc54)cc3c2)nc1", "lambdaMaxShift": 355, - "molecularWeight": 402.6 + "molecularWeight": 402.5220000000001 }, "8:5:6": { "key": "8:5:6", "chemicalFormula": "C29H21NOS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C12=CC=[C+]C=C1C=[C-]C=C2COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccc3ccc(N4c5ccccc5Sc5ccccc54)cc3c2)cc1", "lambdaMaxShift": 295, - "molecularWeight": 431.6 + "molecularWeight": 431.5600000000002 }, "8:5:7": { "key": "8:5:7", "chemicalFormula": "C26H17N3S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=NC=CN=C1", + "smiles": "c1ccc2c(c1)Sc1ccccc1N2c1ccc2ccc(-c3cnccn3)cc2c1", "lambdaMaxShift": 370, - "molecularWeight": 403.6 + "molecularWeight": 403.5100000000001 }, "8:5:8": { "key": "8:5:8", "chemicalFormula": "C27H17N3O2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C12=CC=[C+]C=C1C=[C-]C=C2O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc3ccc(N4c5ccccc5Sc5ccccc54)cc3c2)nc1", "lambdaMaxShift": 415, - "molecularWeight": 447.6 + "molecularWeight": 447.5190000000002 }, "8:5:9": { "key": "8:5:9", "chemicalFormula": "C30H21NOS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C12=CC=[C+]C=C1C=[C-]C=C2O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2ccc3ccc(N4c5ccccc5Sc5ccccc54)cc3c2)cc1", "lambdaMaxShift": 375, - "molecularWeight": 443.6 + "molecularWeight": 443.5710000000002 }, "8:5:10": { "key": "8:5:10", "chemicalFormula": "C29H21NS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C12=CC=[C+]C=C1C=[C-]C=C2CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2ccc3ccc(N4c5ccccc5Sc5ccccc54)cc3c2)cc1", "lambdaMaxShift": 305, - "molecularWeight": 415.6 + "molecularWeight": 415.56100000000015 }, "8:6:0": { "key": "8:6:0", - "chemicalFormula": "C22H14NS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C1(C=CC=C2)=C2[C+]=CC=[C-]1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 350, - "molecularWeight": 324.5 + "molecularWeight": 324.4280000000001 }, "8:6:1": { "key": "8:6:1", "chemicalFormula": "C28H18N2O2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C1(C=CC=C2)=C2[C+]=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(N3c4ccccc4Sc4ccccc43)c3ccccc23)cc1", "lambdaMaxShift": 455, - "molecularWeight": 446.6 + "molecularWeight": 446.53100000000023 }, "8:6:2": { "key": "8:6:2", - "chemicalFormula": "C30H20N2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C1(C=CC=C2)=C2[C+]=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 400, - "molecularWeight": 440.6 + "molecularWeight": 440.5710000000002 }, "8:6:3": { "key": "8:6:3", "chemicalFormula": "C29H18N2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C1(C=CC=C2)=C2[C+]=CC=[C-]1N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2ccc(N3c4ccccc4Sc4ccccc43)c3ccccc23)cc1", "lambdaMaxShift": 425, - "molecularWeight": 426.6 + "molecularWeight": 426.5440000000002 }, "8:6:4": { "key": "8:6:4", "chemicalFormula": "C26H17NS2", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=CSC=C1", + "smiles": "c1ccc2c(c1)Sc1ccccc1N2c1ccc(-c2ccsc2)c2ccccc12", "lambdaMaxShift": 380, - "molecularWeight": 407.6 + "molecularWeight": 407.56300000000016 }, "8:6:5": { "key": "8:6:5", "chemicalFormula": "C27H18N2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=NC=CC=C1", + "smiles": "c1ccc(-c2ccc(N3c4ccccc4Sc4ccccc43)c3ccccc23)nc1", "lambdaMaxShift": 410, - "molecularWeight": 402.6 + "molecularWeight": 402.52200000000016 }, "8:6:6": { "key": "8:6:6", "chemicalFormula": "C29H21NOS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C1(C=CC=C2)=C2[C+]=CC=[C-]1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccc(N3c4ccccc4Sc4ccccc43)c3ccccc23)cc1", "lambdaMaxShift": 350, - "molecularWeight": 431.6 + "molecularWeight": 431.56000000000023 }, "8:6:7": { "key": "8:6:7", "chemicalFormula": "C26H17N3S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=NC=CN=C1", + "smiles": "c1ccc2c(c1)Sc1ccccc1N2c1ccc(-c2cnccn2)c2ccccc12", "lambdaMaxShift": 425, - "molecularWeight": 403.6 + "molecularWeight": 403.51000000000016 }, "8:6:8": { "key": "8:6:8", "chemicalFormula": "C27H17N3O2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C1(C=CC=C2)=C2[C+]=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(N3c4ccccc4Sc4ccccc43)c3ccccc23)nc1", "lambdaMaxShift": 470, - "molecularWeight": 447.6 + "molecularWeight": 447.51900000000023 }, "8:6:9": { "key": "8:6:9", "chemicalFormula": "C30H21NOS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C1(C=CC=C2)=C2[C+]=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2ccc(N3c4ccccc4Sc4ccccc43)c3ccccc23)cc1", "lambdaMaxShift": 430, - "molecularWeight": 443.6 + "molecularWeight": 443.57100000000025 }, "8:6:10": { "key": "8:6:10", "chemicalFormula": "C29H21NS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C1(C=CC=C2)=C2[C+]=CC=[C-]1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2ccc(N3c4ccccc4Sc4ccccc43)c3ccccc23)cc1", "lambdaMaxShift": 360, - "molecularWeight": 415.6 + "molecularWeight": 415.5610000000002 }, "8:7:0": { "key": "8:7:0", - "chemicalFormula": "C20H14NS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[CH-]=CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 340, - "molecularWeight": 300.4 + "molecularWeight": 300.40600000000006 }, "8:7:1": { "key": "8:7:1", "chemicalFormula": "C26H18N2O2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[CH-]=CC1=CC=[C+]C=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(/C=C/c2ccc(N3c4ccccc4Sc4ccccc43)cc2)cc1", "lambdaMaxShift": 445, - "molecularWeight": 422.5 + "molecularWeight": 422.5090000000002 }, "8:7:2": { "key": "8:7:2", - "chemicalFormula": "C28H20N2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[CH-]=CC1=CC=[C+]C=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 390, - "molecularWeight": 416.5 + "molecularWeight": 416.54900000000015 }, "8:7:3": { "key": "8:7:3", "chemicalFormula": "C27H18N2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[CH-]=CC1=CC=[C+]C=C1N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(/C=C/c2ccc(N3c4ccccc4Sc4ccccc43)cc2)cc1", "lambdaMaxShift": 415, - "molecularWeight": 402.5 + "molecularWeight": 402.52200000000016 }, "8:7:4": { "key": "8:7:4", "chemicalFormula": "C24H17NS2", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[CH-]=CC1=CC=[C+]C=C1[C+]1=CSC=C1", + "smiles": "C(=C/c1ccsc1)\\c1ccc(N2c3ccccc3Sc3ccccc32)cc1", "lambdaMaxShift": 370, - "molecularWeight": 383.5 + "molecularWeight": 383.5410000000001 }, "8:7:5": { "key": "8:7:5", "chemicalFormula": "C25H18N2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[CH-]=CC1=CC=[C+]C=C1[C+]1=NC=CC=C1", + "smiles": "C(=C/c1ccccn1)\\c1ccc(N2c3ccccc3Sc3ccccc32)cc1", "lambdaMaxShift": 400, - "molecularWeight": 378.5 + "molecularWeight": 378.5000000000001 }, "8:7:6": { "key": "8:7:6", "chemicalFormula": "C27H21NOS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[CH-]=CC1=CC=[C+]C=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(/C=C/c2ccc(N3c4ccccc4Sc4ccccc43)cc2)cc1", "lambdaMaxShift": 340, - "molecularWeight": 407.5 + "molecularWeight": 407.5380000000002 }, "8:7:7": { "key": "8:7:7", "chemicalFormula": "C24H17N3S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[CH-]=CC1=CC=[C+]C=C1[C+]1=NC=CN=C1", + "smiles": "C(=C/c1cnccn1)\\c1ccc(N2c3ccccc3Sc3ccccc32)cc1", "lambdaMaxShift": 415, - "molecularWeight": 379.5 + "molecularWeight": 379.4880000000001 }, "8:7:8": { "key": "8:7:8", "chemicalFormula": "C25H17N3O2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[CH-]=CC1=CC=[C+]C=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(/C=C/c2ccc(N3c4ccccc4Sc4ccccc43)cc2)nc1", "lambdaMaxShift": 460, - "molecularWeight": 423.5 + "molecularWeight": 423.4970000000002 }, "8:7:9": { "key": "8:7:9", "chemicalFormula": "C28H21NOS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[CH-]=CC1=CC=[C+]C=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(/C=C/c2ccc(N3c4ccccc4Sc4ccccc43)cc2)cc1", "lambdaMaxShift": 420, - "molecularWeight": 419.5 + "molecularWeight": 419.5490000000002 }, "8:7:10": { "key": "8:7:10", "chemicalFormula": "C27H21NS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[CH-]=CC1=CC=[C+]C=C1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(/C=C/c2ccc(N3c4ccccc4Sc4ccccc43)cc2)cc1", "lambdaMaxShift": 350, - "molecularWeight": 391.5 + "molecularWeight": 391.53900000000016 }, "8:8:0": { "key": "8:8:0", - "chemicalFormula": "C18H10N3S2", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C12=NSN=C1[C+]=CC=[C-]2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 390, - "molecularWeight": 332.5 + "molecularWeight": 332.4330000000001 }, "8:8:1": { "key": "8:8:1", "chemicalFormula": "C24H14N4O2S2", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C12=NSN=C1[C+]=CC=[C-]2O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(N3c4ccccc4Sc4ccccc43)c3nsnc23)cc1", "lambdaMaxShift": 495, - "molecularWeight": 454.6 + "molecularWeight": 454.53600000000023 }, "8:8:2": { "key": "8:8:2", - "chemicalFormula": "C26H16N4S2", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C12=NSN=C1[C+]=CC=[C-]2C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 440, - "molecularWeight": 448.6 + "molecularWeight": 448.5760000000002 }, "8:8:3": { "key": "8:8:3", "chemicalFormula": "C25H14N4S2", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C12=NSN=C1[C+]=CC=[C-]2N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2ccc(N3c4ccccc4Sc4ccccc43)c3nsnc23)cc1", "lambdaMaxShift": 465, - "molecularWeight": 434.6 + "molecularWeight": 434.5490000000002 }, "8:8:4": { "key": "8:8:4", "chemicalFormula": "C22H13N3S3", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C12=NSN=C1[C+]=CC=[C-]2[C+]1=CSC=C1", + "smiles": "c1ccc2c(c1)Sc1ccccc1N2c1ccc(-c2ccsc2)c2nsnc12", "lambdaMaxShift": 420, - "molecularWeight": 415.6 + "molecularWeight": 415.56800000000015 }, "8:8:5": { "key": "8:8:5", "chemicalFormula": "C23H14N4S2", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C12=NSN=C1[C+]=CC=[C-]2[C+]1=NC=CC=C1", + "smiles": "c1ccc(-c2ccc(N3c4ccccc4Sc4ccccc43)c3nsnc23)nc1", "lambdaMaxShift": 450, - "molecularWeight": 410.6 + "molecularWeight": 410.52700000000016 }, "8:8:6": { "key": "8:8:6", "chemicalFormula": "C25H17N3OS2", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C12=NSN=C1[C+]=CC=[C-]2COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccc(N3c4ccccc4Sc4ccccc43)c3nsnc23)cc1", "lambdaMaxShift": 390, - "molecularWeight": 439.6 + "molecularWeight": 439.5650000000002 }, "8:8:7": { "key": "8:8:7", "chemicalFormula": "C22H13N5S2", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C12=NSN=C1[C+]=CC=[C-]2[C+]1=NC=CN=C1", + "smiles": "c1ccc2c(c1)Sc1ccccc1N2c1ccc(-c2cnccn2)c2nsnc12", "lambdaMaxShift": 465, - "molecularWeight": 411.6 + "molecularWeight": 411.51500000000016 }, "8:8:8": { "key": "8:8:8", "chemicalFormula": "C23H13N5O2S2", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C12=NSN=C1[C+]=CC=[C-]2O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(N3c4ccccc4Sc4ccccc43)c3nsnc23)nc1", "lambdaMaxShift": 510, - "molecularWeight": 455.6 + "molecularWeight": 455.5240000000002 }, "8:8:9": { "key": "8:8:9", "chemicalFormula": "C26H17N3OS2", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C12=NSN=C1[C+]=CC=[C-]2O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2ccc(N3c4ccccc4Sc4ccccc43)c3nsnc23)cc1", "lambdaMaxShift": 470, - "molecularWeight": 451.6 + "molecularWeight": 451.57600000000025 }, "8:8:10": { "key": "8:8:10", "chemicalFormula": "C25H17N3S2", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2C12=NSN=C1[C+]=CC=[C-]2CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2ccc(N3c4ccccc4Sc4ccccc43)c3nsnc23)cc1", "lambdaMaxShift": 400, - "molecularWeight": 423.6 + "molecularWeight": 423.5660000000002 }, "8:9:0": { "key": "8:9:0", - "chemicalFormula": "C18H12NS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=C[C-]=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 280, - "molecularWeight": 274.4 + "molecularWeight": 274.36800000000005 }, "8:9:1": { "key": "8:9:1", "chemicalFormula": "C24H16N2O2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=C[C-]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2cccc(N3c4ccccc4Sc4ccccc43)c2)cc1", "lambdaMaxShift": 385, - "molecularWeight": 396.5 + "molecularWeight": 396.4710000000002 }, "8:9:2": { "key": "8:9:2", - "chemicalFormula": "C26H18N2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=C[C-]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 330, - "molecularWeight": 390.5 + "molecularWeight": 390.51100000000014 }, "8:9:3": { "key": "8:9:3", "chemicalFormula": "C25H16N2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=C[C-]=C1N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2cccc(N3c4ccccc4Sc4ccccc43)c2)cc1", "lambdaMaxShift": 355, - "molecularWeight": 376.5 + "molecularWeight": 376.48400000000015 }, "8:9:4": { "key": "8:9:4", "chemicalFormula": "C22H15NS2", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=C[C-]=C1[C+]1=CSC=C1", + "smiles": "c1cc(-c2ccsc2)cc(N2c3ccccc3Sc3ccccc32)c1", "lambdaMaxShift": 310, - "molecularWeight": 357.5 + "molecularWeight": 357.5030000000001 }, "8:9:5": { "key": "8:9:5", "chemicalFormula": "C23H16N2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=C[C-]=C1[C+]1=NC=CC=C1", + "smiles": "c1ccc(-c2cccc(N3c4ccccc4Sc4ccccc43)c2)nc1", "lambdaMaxShift": 340, - "molecularWeight": 352.5 + "molecularWeight": 352.4620000000001 }, "8:9:6": { "key": "8:9:6", "chemicalFormula": "C25H19NOS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=C[C-]=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2cccc(N3c4ccccc4Sc4ccccc43)c2)cc1", "lambdaMaxShift": 280, - "molecularWeight": 381.5 + "molecularWeight": 381.50000000000017 }, "8:9:7": { "key": "8:9:7", "chemicalFormula": "C22H15N3S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=C[C-]=C1[C+]1=NC=CN=C1", + "smiles": "c1cc(-c2cnccn2)cc(N2c3ccccc3Sc3ccccc32)c1", "lambdaMaxShift": 355, - "molecularWeight": 353.5 + "molecularWeight": 353.4500000000001 }, "8:9:8": { "key": "8:9:8", "chemicalFormula": "C23H15N3O2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=C[C-]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2cccc(N3c4ccccc4Sc4ccccc43)c2)nc1", "lambdaMaxShift": 400, - "molecularWeight": 397.5 + "molecularWeight": 397.4590000000002 }, "8:9:9": { "key": "8:9:9", "chemicalFormula": "C26H19NOS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=C[C-]=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2cccc(N3c4ccccc4Sc4ccccc43)c2)cc1", "lambdaMaxShift": 360, - "molecularWeight": 393.5 + "molecularWeight": 393.5110000000002 }, "8:9:10": { "key": "8:9:10", "chemicalFormula": "C25H19NS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2[C+]1=CC=C[C-]=C1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2cccc(N3c4ccccc4Sc4ccccc43)c2)cc1", "lambdaMaxShift": 290, - "molecularWeight": 365.5 + "molecularWeight": 365.50100000000015 }, "8:10:0": { "key": "8:10:0", - "chemicalFormula": "C18H11FNS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2FC1=C[C-]=C[C+]=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 270, - "molecularWeight": 292.4 + "molecularWeight": 292.358 }, "8:10:1": { "key": "8:10:1", "chemicalFormula": "C24H15FN2O2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2FC1=C[C-]=C[C+]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2cc(F)cc(N3c4ccccc4Sc4ccccc43)c2)cc1", "lambdaMaxShift": 375, - "molecularWeight": 414.5 + "molecularWeight": 414.4610000000001 }, "8:10:2": { "key": "8:10:2", - "chemicalFormula": "C26H17FN2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2FC1=C[C-]=C[C+]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 320, - "molecularWeight": 408.5 + "molecularWeight": 408.5010000000001 }, "8:10:3": { "key": "8:10:3", "chemicalFormula": "C25H15FN2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2FC1=C[C-]=C[C+]=C1N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2cc(F)cc(N3c4ccccc4Sc4ccccc43)c2)cc1", "lambdaMaxShift": 345, - "molecularWeight": 394.5 + "molecularWeight": 394.4740000000001 }, "8:10:4": { "key": "8:10:4", "chemicalFormula": "C22H14FNS2", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2FC1=C[C-]=C[C+]=C1[C+]1=CSC=C1", + "smiles": "Fc1cc(-c2ccsc2)cc(N2c3ccccc3Sc3ccccc32)c1", "lambdaMaxShift": 300, - "molecularWeight": 375.5 + "molecularWeight": 375.49300000000005 }, "8:10:5": { "key": "8:10:5", "chemicalFormula": "C23H15FN2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2FC1=C[C-]=C[C+]=C1[C+]1=NC=CC=C1", + "smiles": "Fc1cc(-c2ccccn2)cc(N2c3ccccc3Sc3ccccc32)c1", "lambdaMaxShift": 330, - "molecularWeight": 370.5 + "molecularWeight": 370.45200000000006 }, "8:10:6": { "key": "8:10:6", "chemicalFormula": "C25H18FNOS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2FC1=C[C-]=C[C+]=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2cc(F)cc(N3c4ccccc4Sc4ccccc43)c2)cc1", "lambdaMaxShift": 270, - "molecularWeight": 399.5 + "molecularWeight": 399.4900000000001 }, "8:10:7": { "key": "8:10:7", "chemicalFormula": "C22H14FN3S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2FC1=C[C-]=C[C+]=C1[C+]1=NC=CN=C1", + "smiles": "Fc1cc(-c2cnccn2)cc(N2c3ccccc3Sc3ccccc32)c1", "lambdaMaxShift": 345, - "molecularWeight": 371.5 + "molecularWeight": 371.44000000000005 }, "8:10:8": { "key": "8:10:8", "chemicalFormula": "C23H14FN3O2S", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2FC1=C[C-]=C[C+]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2cc(F)cc(N3c4ccccc4Sc4ccccc43)c2)nc1", "lambdaMaxShift": 390, - "molecularWeight": 415.5 + "molecularWeight": 415.4490000000001 }, "8:10:9": { "key": "8:10:9", "chemicalFormula": "C26H18FNOS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2FC1=C[C-]=C[C+]=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2cc(F)cc(N3c4ccccc4Sc4ccccc43)c2)cc1", "lambdaMaxShift": 350, - "molecularWeight": 411.5 + "molecularWeight": 411.50100000000015 }, "8:10:10": { "key": "8:10:10", "chemicalFormula": "C25H18FNS", - "smiles": "C12=CC=CC=C1SC(C=CC=C3)=C3[N-]2FC1=C[C-]=C[C+]=C1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2cc(F)cc(N3c4ccccc4Sc4ccccc43)c2)cc1", "lambdaMaxShift": 280, - "molecularWeight": 383.5 + "molecularWeight": 383.4910000000001 }, "9:0:0": { "key": "9:0:0", "chemicalFormula": "C12H8NO", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1", + "smiles": "c1ccc2c(c1)[N-]c1ccccc1O2", "lambdaMaxShift": 260, - "molecularWeight": 182.2 + "molecularWeight": 182.202 }, "9:0:1": { "key": "9:0:1", - "chemicalFormula": "C18H12N2O3", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 365, - "molecularWeight": 304.29999999999995 + "molecularWeight": 304.30500000000006 }, "9:0:2": { "key": "9:0:2", - "chemicalFormula": "C20H14N2O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 310, - "molecularWeight": 298.29999999999995 + "molecularWeight": 298.345 }, "9:0:3": { "key": "9:0:3", - "chemicalFormula": "C19H12N2O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 335, - "molecularWeight": 284.29999999999995 + "molecularWeight": 284.31800000000004 }, "9:0:4": { "key": "9:0:4", - "chemicalFormula": "C16H11NOS", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 290, - "molecularWeight": 265.29999999999995 + "molecularWeight": 265.337 }, "9:0:5": { "key": "9:0:5", - "chemicalFormula": "C17H12N2O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 320, - "molecularWeight": 260.29999999999995 + "molecularWeight": 260.296 }, "9:0:6": { "key": "9:0:6", - "chemicalFormula": "C19H15NO2", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 260, - "molecularWeight": 289.29999999999995 + "molecularWeight": 289.334 }, "9:0:7": { "key": "9:0:7", - "chemicalFormula": "C16H11N3O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 335, - "molecularWeight": 261.29999999999995 + "molecularWeight": 261.284 }, "9:0:8": { "key": "9:0:8", - "chemicalFormula": "C17H11N3O3", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 380, - "molecularWeight": 305.29999999999995 + "molecularWeight": 305.29300000000006 }, "9:0:9": { "key": "9:0:9", - "chemicalFormula": "C20H15NO2", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 340, - "molecularWeight": 301.29999999999995 + "molecularWeight": 301.345 }, "9:0:10": { "key": "9:0:10", - "chemicalFormula": "C19H15NO", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 270, - "molecularWeight": 273.29999999999995 + "molecularWeight": 273.335 }, "9:1:0": { "key": "9:1:0", - "chemicalFormula": "C18H12NO", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=[C-]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 310, - "molecularWeight": 258.29999999999995 + "molecularWeight": 258.3 }, "9:1:1": { "key": "9:1:1", "chemicalFormula": "C24H16N2O3", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=[C-]C=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)cc1", "lambdaMaxShift": 415, - "molecularWeight": 380.4 + "molecularWeight": 380.40300000000013 }, "9:1:2": { "key": "9:1:2", - "chemicalFormula": "C26H18N2O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=[C-]C=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 360, - "molecularWeight": 374.4 + "molecularWeight": 374.4430000000001 }, "9:1:3": { "key": "9:1:3", "chemicalFormula": "C25H16N2O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=[C-]C=C1N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)cc1", "lambdaMaxShift": 385, - "molecularWeight": 360.4 + "molecularWeight": 360.4160000000001 }, "9:1:4": { "key": "9:1:4", "chemicalFormula": "C22H15NOS", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=[C-]C=C1[C+]1=CSC=C1", + "smiles": "c1ccc2c(c1)Oc1ccccc1N2c1ccc(-c2ccsc2)cc1", "lambdaMaxShift": 340, - "molecularWeight": 341.4 + "molecularWeight": 341.43500000000006 }, "9:1:5": { "key": "9:1:5", "chemicalFormula": "C23H16N2O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=[C-]C=C1[C+]1=NC=CC=C1", + "smiles": "c1ccc(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)nc1", "lambdaMaxShift": 370, - "molecularWeight": 336.4 + "molecularWeight": 336.39400000000006 }, "9:1:6": { "key": "9:1:6", "chemicalFormula": "C25H19NO2", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=[C-]C=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)cc1", "lambdaMaxShift": 310, - "molecularWeight": 365.4 + "molecularWeight": 365.43200000000013 }, "9:1:7": { "key": "9:1:7", "chemicalFormula": "C22H15N3O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=[C-]C=C1[C+]1=NC=CN=C1", + "smiles": "c1ccc2c(c1)Oc1ccccc1N2c1ccc(-c2cnccn2)cc1", "lambdaMaxShift": 385, - "molecularWeight": 337.4 + "molecularWeight": 337.38200000000006 }, "9:1:8": { "key": "9:1:8", "chemicalFormula": "C23H15N3O3", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=[C-]C=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)nc1", "lambdaMaxShift": 430, - "molecularWeight": 381.4 + "molecularWeight": 381.39100000000013 }, "9:1:9": { "key": "9:1:9", "chemicalFormula": "C26H19NO2", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=[C-]C=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)cc1", "lambdaMaxShift": 390, - "molecularWeight": 377.4 + "molecularWeight": 377.44300000000015 }, "9:1:10": { "key": "9:1:10", "chemicalFormula": "C25H19NO", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=[C-]C=C1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)cc1", "lambdaMaxShift": 320, - "molecularWeight": 349.4 + "molecularWeight": 349.4330000000001 }, "9:2:0": { "key": "9:2:0", - "chemicalFormula": "C18H12NO", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=CC=[C-]1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 280, - "molecularWeight": 258.29999999999995 + "molecularWeight": 258.3 }, "9:2:1": { "key": "9:2:1", "chemicalFormula": "C24H16N2O3", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccccc2N2c3ccccc3Oc3ccccc32)cc1", "lambdaMaxShift": 385, - "molecularWeight": 380.4 + "molecularWeight": 380.40300000000013 }, "9:2:2": { "key": "9:2:2", - "chemicalFormula": "C26H18N2O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 330, - "molecularWeight": 374.4 + "molecularWeight": 374.4430000000001 }, "9:2:3": { "key": "9:2:3", "chemicalFormula": "C25H16N2O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=CC=[C-]1N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2ccccc2N2c3ccccc3Oc3ccccc32)cc1", "lambdaMaxShift": 355, - "molecularWeight": 360.4 + "molecularWeight": 360.4160000000001 }, "9:2:4": { "key": "9:2:4", "chemicalFormula": "C22H15NOS", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=CC=[C-]1[C+]1=CSC=C1", + "smiles": "c1ccc2c(c1)Oc1ccccc1N2c1ccccc1-c1ccsc1", "lambdaMaxShift": 310, - "molecularWeight": 341.4 + "molecularWeight": 341.43500000000006 }, "9:2:5": { "key": "9:2:5", "chemicalFormula": "C23H16N2O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=CC=[C-]1[C+]1=NC=CC=C1", + "smiles": "c1ccc(-c2ccccc2N2c3ccccc3Oc3ccccc32)nc1", "lambdaMaxShift": 340, - "molecularWeight": 336.4 + "molecularWeight": 336.39400000000006 }, "9:2:6": { "key": "9:2:6", "chemicalFormula": "C25H19NO2", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=CC=[C-]1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccccc2N2c3ccccc3Oc3ccccc32)cc1", "lambdaMaxShift": 280, - "molecularWeight": 365.4 + "molecularWeight": 365.43200000000013 }, "9:2:7": { "key": "9:2:7", "chemicalFormula": "C22H15N3O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=CC=[C-]1[C+]1=NC=CN=C1", + "smiles": "c1ccc2c(c1)Oc1ccccc1N2c1ccccc1-c1cnccn1", "lambdaMaxShift": 355, - "molecularWeight": 337.4 + "molecularWeight": 337.38200000000006 }, "9:2:8": { "key": "9:2:8", "chemicalFormula": "C23H15N3O3", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccccc2N2c3ccccc3Oc3ccccc32)nc1", "lambdaMaxShift": 400, - "molecularWeight": 381.4 + "molecularWeight": 381.39100000000013 }, "9:2:9": { "key": "9:2:9", "chemicalFormula": "C26H19NO2", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2ccccc2N2c3ccccc3Oc3ccccc32)cc1", "lambdaMaxShift": 360, - "molecularWeight": 377.4 + "molecularWeight": 377.44300000000015 }, "9:2:10": { "key": "9:2:10", "chemicalFormula": "C25H19NO", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=CC=[C-]1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2ccccc2N2c3ccccc3Oc3ccccc32)cc1", "lambdaMaxShift": 290, - "molecularWeight": 349.4 + "molecularWeight": 349.4330000000001 }, "9:3:0": { "key": "9:3:0", - "chemicalFormula": "C26H16NO", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=CC=[C-]1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 370, - "molecularWeight": 358.4 + "molecularWeight": 258.3 }, "9:3:1": { "key": "9:3:1", "chemicalFormula": "C32H20N2O3", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2c3ccccc3c(N3c4ccccc4Oc4ccccc43)c3ccccc23)cc1", "lambdaMaxShift": 475, - "molecularWeight": 480.5 + "molecularWeight": 380.40300000000013 }, "9:3:2": { "key": "9:3:2", - "chemicalFormula": "C34H22N2O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 420, - "molecularWeight": 474.5 + "molecularWeight": 374.4430000000001 }, "9:3:3": { "key": "9:3:3", "chemicalFormula": "C33H20N2O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=CC=[C-]1N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2c3ccccc3c(N3c4ccccc4Oc4ccccc43)c3ccccc23)cc1", "lambdaMaxShift": 445, - "molecularWeight": 460.5 + "molecularWeight": 360.4160000000001 }, "9:3:4": { "key": "9:3:4", "chemicalFormula": "C30H19NOS", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=CC=[C-]1[C+]1=CSC=C1", + "smiles": "c1ccc2c(c1)Oc1ccccc1N2c1c2ccccc2c(-c2ccsc2)c2ccccc12", "lambdaMaxShift": 400, - "molecularWeight": 441.5 + "molecularWeight": 341.43500000000006 }, "9:3:5": { "key": "9:3:5", "chemicalFormula": "C31H20N2O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=CC=[C-]1[C+]1=NC=CC=C1", + "smiles": "c1ccc(-c2c3ccccc3c(N3c4ccccc4Oc4ccccc43)c3ccccc23)nc1", "lambdaMaxShift": 430, - "molecularWeight": 436.5 + "molecularWeight": 336.39400000000006 }, "9:3:6": { "key": "9:3:6", "chemicalFormula": "C33H23NO2", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=CC=[C-]1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2c3ccccc3c(N3c4ccccc4Oc4ccccc43)c3ccccc23)cc1", "lambdaMaxShift": 370, - "molecularWeight": 465.5 + "molecularWeight": 365.43200000000013 }, "9:3:7": { "key": "9:3:7", "chemicalFormula": "C30H19N3O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=CC=[C-]1[C+]1=NC=CN=C1", + "smiles": "c1ccc2c(c1)Oc1ccccc1N2c1c2ccccc2c(-c2cnccn2)c2ccccc12", "lambdaMaxShift": 445, - "molecularWeight": 437.5 + "molecularWeight": 337.38200000000006 }, "9:3:8": { "key": "9:3:8", "chemicalFormula": "C31H19N3O3", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2c3ccccc3c(N3c4ccccc4Oc4ccccc43)c3ccccc23)nc1", "lambdaMaxShift": 490, - "molecularWeight": 481.5 + "molecularWeight": 381.39100000000013 }, "9:3:9": { "key": "9:3:9", "chemicalFormula": "C34H23NO2", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2c3ccccc3c(N3c4ccccc4Oc4ccccc43)c3ccccc23)cc1", "lambdaMaxShift": 450, - "molecularWeight": 477.5 + "molecularWeight": 377.44300000000015 }, "9:3:10": { "key": "9:3:10", "chemicalFormula": "C33H23NO", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=CC=[C-]1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2c3ccccc3c(N3c4ccccc4Oc4ccccc43)c3ccccc23)cc1", "lambdaMaxShift": 380, - "molecularWeight": 449.5 + "molecularWeight": 349.4330000000001 }, "9:4:0": { "key": "9:4:0", - "chemicalFormula": "C19H14NO2", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1COC1=C[C-]=C[C+]=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 280, - "molecularWeight": 288.29999999999995 + "molecularWeight": 288.326 }, "9:4:1": { "key": "9:4:1", "chemicalFormula": "C25H18N2O4", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1COC1=C[C-]=C[C+]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "COc1cc(-c2ccc([N+](=O)[O-])cc2)cc(N2c3ccccc3Oc3ccccc32)c1", "lambdaMaxShift": 385, - "molecularWeight": 410.4 + "molecularWeight": 410.42900000000014 }, "9:4:2": { "key": "9:4:2", - "chemicalFormula": "C27H20N2O2", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1COC1=C[C-]=C[C+]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 330, - "molecularWeight": 404.4 + "molecularWeight": 404.4690000000001 }, "9:4:3": { "key": "9:4:3", "chemicalFormula": "C26H18N2O2", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1COC1=C[C-]=C[C+]=C1N#CC1=CC=[C+]C=C1", + "smiles": "COc1cc(-c2ccc(C#N)cc2)cc(N2c3ccccc3Oc3ccccc32)c1", "lambdaMaxShift": 355, - "molecularWeight": 390.4 + "molecularWeight": 390.4420000000001 }, "9:4:4": { "key": "9:4:4", "chemicalFormula": "C23H17NO2S", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1COC1=C[C-]=C[C+]=C1[C+]1=CSC=C1", + "smiles": "COc1cc(-c2ccsc2)cc(N2c3ccccc3Oc3ccccc32)c1", "lambdaMaxShift": 310, - "molecularWeight": 371.4 + "molecularWeight": 371.46100000000007 }, "9:4:5": { "key": "9:4:5", "chemicalFormula": "C24H18N2O2", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1COC1=C[C-]=C[C+]=C1[C+]1=NC=CC=C1", + "smiles": "COc1cc(-c2ccccn2)cc(N2c3ccccc3Oc3ccccc32)c1", "lambdaMaxShift": 340, - "molecularWeight": 366.4 + "molecularWeight": 366.4200000000001 }, "9:4:6": { "key": "9:4:6", "chemicalFormula": "C26H21NO3", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1COC1=C[C-]=C[C+]=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2cc(OC)cc(N3c4ccccc4Oc4ccccc43)c2)cc1", "lambdaMaxShift": 280, - "molecularWeight": 395.4 + "molecularWeight": 395.45800000000014 }, "9:4:7": { "key": "9:4:7", "chemicalFormula": "C23H17N3O2", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1COC1=C[C-]=C[C+]=C1[C+]1=NC=CN=C1", + "smiles": "COc1cc(-c2cnccn2)cc(N2c3ccccc3Oc3ccccc32)c1", "lambdaMaxShift": 355, - "molecularWeight": 367.4 + "molecularWeight": 367.4080000000001 }, "9:4:8": { "key": "9:4:8", "chemicalFormula": "C24H17N3O4", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1COC1=C[C-]=C[C+]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "COc1cc(-c2ccc([N+](=O)[O-])cn2)cc(N2c3ccccc3Oc3ccccc32)c1", "lambdaMaxShift": 400, - "molecularWeight": 411.4 + "molecularWeight": 411.41700000000014 }, "9:4:9": { "key": "9:4:9", "chemicalFormula": "C27H21NO3", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1COC1=C[C-]=C[C+]=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "COc1cc(-c2ccc(C(C)=O)cc2)cc(N2c3ccccc3Oc3ccccc32)c1", "lambdaMaxShift": 360, - "molecularWeight": 407.4 + "molecularWeight": 407.46900000000016 }, "9:4:10": { "key": "9:4:10", "chemicalFormula": "C26H21NO2", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1COC1=C[C-]=C[C+]=C1CC1=CC=[C+]C=C1", + "smiles": "COc1cc(-c2ccc(C)cc2)cc(N2c3ccccc3Oc3ccccc32)c1", "lambdaMaxShift": 290, - "molecularWeight": 379.4 + "molecularWeight": 379.4590000000001 }, "9:5:0": { "key": "9:5:0", - "chemicalFormula": "C22H14NO", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 285, - "molecularWeight": 308.4 + "molecularWeight": 308.36000000000007 }, "9:5:1": { "key": "9:5:1", "chemicalFormula": "C28H18N2O3", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc3ccc(N4c5ccccc5Oc5ccccc54)cc3c2)cc1", "lambdaMaxShift": 390, - "molecularWeight": 430.5 + "molecularWeight": 430.4630000000002 }, "9:5:2": { "key": "9:5:2", - "chemicalFormula": "C30H20N2O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 335, - "molecularWeight": 424.5 + "molecularWeight": 424.50300000000016 }, "9:5:3": { "key": "9:5:3", "chemicalFormula": "C29H18N2O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2ccc3ccc(N4c5ccccc5Oc5ccccc54)cc3c2)cc1", "lambdaMaxShift": 360, - "molecularWeight": 410.5 + "molecularWeight": 410.47600000000017 }, "9:5:4": { "key": "9:5:4", "chemicalFormula": "C26H17NOS", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=CSC=C1", + "smiles": "c1ccc2c(c1)Oc1ccccc1N2c1ccc2ccc(-c3ccsc3)cc2c1", "lambdaMaxShift": 315, - "molecularWeight": 391.5 + "molecularWeight": 391.4950000000001 }, "9:5:5": { "key": "9:5:5", "chemicalFormula": "C27H18N2O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=NC=CC=C1", + "smiles": "c1ccc(-c2ccc3ccc(N4c5ccccc5Oc5ccccc54)cc3c2)nc1", "lambdaMaxShift": 345, - "molecularWeight": 386.5 + "molecularWeight": 386.4540000000001 }, "9:5:6": { "key": "9:5:6", "chemicalFormula": "C29H21NO2", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccc3ccc(N4c5ccccc5Oc5ccccc54)cc3c2)cc1", "lambdaMaxShift": 285, - "molecularWeight": 415.5 + "molecularWeight": 415.4920000000002 }, "9:5:7": { "key": "9:5:7", "chemicalFormula": "C26H17N3O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=NC=CN=C1", + "smiles": "c1ccc2c(c1)Oc1ccccc1N2c1ccc2ccc(-c3cnccn3)cc2c1", "lambdaMaxShift": 360, - "molecularWeight": 387.5 + "molecularWeight": 387.4420000000001 }, "9:5:8": { "key": "9:5:8", "chemicalFormula": "C27H17N3O3", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc3ccc(N4c5ccccc5Oc5ccccc54)cc3c2)nc1", "lambdaMaxShift": 405, - "molecularWeight": 431.5 + "molecularWeight": 431.4510000000002 }, "9:5:9": { "key": "9:5:9", "chemicalFormula": "C30H21NO2", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2ccc3ccc(N4c5ccccc5Oc5ccccc54)cc3c2)cc1", "lambdaMaxShift": 365, - "molecularWeight": 427.5 + "molecularWeight": 427.5030000000002 }, "9:5:10": { "key": "9:5:10", "chemicalFormula": "C29H21NO", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2ccc3ccc(N4c5ccccc5Oc5ccccc54)cc3c2)cc1", "lambdaMaxShift": 295, - "molecularWeight": 399.5 + "molecularWeight": 399.49300000000017 }, "9:6:0": { "key": "9:6:0", - "chemicalFormula": "C22H14NO", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 340, - "molecularWeight": 308.4 + "molecularWeight": 308.36000000000007 }, "9:6:1": { "key": "9:6:1", "chemicalFormula": "C28H18N2O3", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(N3c4ccccc4Oc4ccccc43)c3ccccc23)cc1", "lambdaMaxShift": 445, - "molecularWeight": 430.5 + "molecularWeight": 430.4630000000002 }, "9:6:2": { "key": "9:6:2", - "chemicalFormula": "C30H20N2O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 390, - "molecularWeight": 424.5 + "molecularWeight": 424.50300000000016 }, "9:6:3": { "key": "9:6:3", "chemicalFormula": "C29H18N2O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2ccc(N3c4ccccc4Oc4ccccc43)c3ccccc23)cc1", "lambdaMaxShift": 415, - "molecularWeight": 410.5 + "molecularWeight": 410.47600000000017 }, "9:6:4": { "key": "9:6:4", "chemicalFormula": "C26H17NOS", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=CSC=C1", + "smiles": "c1ccc2c(c1)Oc1ccccc1N2c1ccc(-c2ccsc2)c2ccccc12", "lambdaMaxShift": 370, - "molecularWeight": 391.5 + "molecularWeight": 391.4950000000001 }, "9:6:5": { "key": "9:6:5", "chemicalFormula": "C27H18N2O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=NC=CC=C1", + "smiles": "c1ccc(-c2ccc(N3c4ccccc4Oc4ccccc43)c3ccccc23)nc1", "lambdaMaxShift": 400, - "molecularWeight": 386.5 + "molecularWeight": 386.4540000000001 }, "9:6:6": { "key": "9:6:6", "chemicalFormula": "C29H21NO2", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccc(N3c4ccccc4Oc4ccccc43)c3ccccc23)cc1", "lambdaMaxShift": 340, - "molecularWeight": 415.5 + "molecularWeight": 415.4920000000002 }, "9:6:7": { "key": "9:6:7", "chemicalFormula": "C26H17N3O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=NC=CN=C1", + "smiles": "c1ccc2c(c1)Oc1ccccc1N2c1ccc(-c2cnccn2)c2ccccc12", "lambdaMaxShift": 415, - "molecularWeight": 387.5 + "molecularWeight": 387.4420000000001 }, "9:6:8": { "key": "9:6:8", "chemicalFormula": "C27H17N3O3", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(N3c4ccccc4Oc4ccccc43)c3ccccc23)nc1", "lambdaMaxShift": 460, - "molecularWeight": 431.5 + "molecularWeight": 431.4510000000002 }, "9:6:9": { "key": "9:6:9", "chemicalFormula": "C30H21NO2", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2ccc(N3c4ccccc4Oc4ccccc43)c3ccccc23)cc1", "lambdaMaxShift": 420, - "molecularWeight": 427.5 + "molecularWeight": 427.5030000000002 }, "9:6:10": { "key": "9:6:10", "chemicalFormula": "C29H21NO", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2ccc(N3c4ccccc4Oc4ccccc43)c3ccccc23)cc1", "lambdaMaxShift": 350, - "molecularWeight": 399.5 + "molecularWeight": 399.49300000000017 }, "9:7:0": { "key": "9:7:0", - "chemicalFormula": "C20H14NO", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[CH-]=CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 330, - "molecularWeight": 284.29999999999995 + "molecularWeight": 284.338 }, "9:7:1": { "key": "9:7:1", "chemicalFormula": "C26H18N2O3", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[CH-]=CC1=CC=[C+]C=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(/C=C/c2ccc(N3c4ccccc4Oc4ccccc43)cc2)cc1", "lambdaMaxShift": 435, - "molecularWeight": 406.4 + "molecularWeight": 406.44100000000014 }, "9:7:2": { "key": "9:7:2", - "chemicalFormula": "C28H20N2O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[CH-]=CC1=CC=[C+]C=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 380, - "molecularWeight": 400.4 + "molecularWeight": 400.4810000000001 }, "9:7:3": { "key": "9:7:3", "chemicalFormula": "C27H18N2O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[CH-]=CC1=CC=[C+]C=C1N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(/C=C/c2ccc(N3c4ccccc4Oc4ccccc43)cc2)cc1", "lambdaMaxShift": 405, - "molecularWeight": 386.4 + "molecularWeight": 386.4540000000001 }, "9:7:4": { "key": "9:7:4", "chemicalFormula": "C24H17NOS", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[CH-]=CC1=CC=[C+]C=C1[C+]1=CSC=C1", + "smiles": "C(=C/c1ccsc1)\\c1ccc(N2c3ccccc3Oc3ccccc32)cc1", "lambdaMaxShift": 360, - "molecularWeight": 367.4 + "molecularWeight": 367.47300000000007 }, "9:7:5": { "key": "9:7:5", "chemicalFormula": "C25H18N2O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[CH-]=CC1=CC=[C+]C=C1[C+]1=NC=CC=C1", + "smiles": "C(=C/c1ccccn1)\\c1ccc(N2c3ccccc3Oc3ccccc32)cc1", "lambdaMaxShift": 390, - "molecularWeight": 362.4 + "molecularWeight": 362.4320000000001 }, "9:7:6": { "key": "9:7:6", "chemicalFormula": "C27H21NO2", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[CH-]=CC1=CC=[C+]C=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(/C=C/c2ccc(N3c4ccccc4Oc4ccccc43)cc2)cc1", "lambdaMaxShift": 330, - "molecularWeight": 391.4 + "molecularWeight": 391.47000000000014 }, "9:7:7": { "key": "9:7:7", "chemicalFormula": "C24H17N3O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[CH-]=CC1=CC=[C+]C=C1[C+]1=NC=CN=C1", + "smiles": "C(=C/c1cnccn1)\\c1ccc(N2c3ccccc3Oc3ccccc32)cc1", "lambdaMaxShift": 405, - "molecularWeight": 363.4 + "molecularWeight": 363.4200000000001 }, "9:7:8": { "key": "9:7:8", "chemicalFormula": "C25H17N3O3", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[CH-]=CC1=CC=[C+]C=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(/C=C/c2ccc(N3c4ccccc4Oc4ccccc43)cc2)nc1", "lambdaMaxShift": 450, - "molecularWeight": 407.4 + "molecularWeight": 407.42900000000014 }, "9:7:9": { "key": "9:7:9", "chemicalFormula": "C28H21NO2", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[CH-]=CC1=CC=[C+]C=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(/C=C/c2ccc(N3c4ccccc4Oc4ccccc43)cc2)cc1", "lambdaMaxShift": 410, - "molecularWeight": 403.4 + "molecularWeight": 403.48100000000017 }, "9:7:10": { "key": "9:7:10", "chemicalFormula": "C27H21NO", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[CH-]=CC1=CC=[C+]C=C1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(/C=C/c2ccc(N3c4ccccc4Oc4ccccc43)cc2)cc1", "lambdaMaxShift": 340, - "molecularWeight": 375.4 + "molecularWeight": 375.4710000000001 }, "9:8:0": { "key": "9:8:0", - "chemicalFormula": "C18H10N3OS", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C12=NSN=C1[C+]=CC=[C-]2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 380, - "molecularWeight": 316.4 + "molecularWeight": 316.36500000000007 }, "9:8:1": { "key": "9:8:1", "chemicalFormula": "C24H14N4O3S", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C12=NSN=C1[C+]=CC=[C-]2O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(N3c4ccccc4Oc4ccccc43)c3nsnc23)cc1", "lambdaMaxShift": 485, - "molecularWeight": 438.5 + "molecularWeight": 438.4680000000002 }, "9:8:2": { "key": "9:8:2", - "chemicalFormula": "C26H16N4OS", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C12=NSN=C1[C+]=CC=[C-]2C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 430, - "molecularWeight": 432.5 + "molecularWeight": 432.50800000000015 }, "9:8:3": { "key": "9:8:3", "chemicalFormula": "C25H14N4OS", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C12=NSN=C1[C+]=CC=[C-]2N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2ccc(N3c4ccccc4Oc4ccccc43)c3nsnc23)cc1", "lambdaMaxShift": 455, - "molecularWeight": 418.5 + "molecularWeight": 418.48100000000017 }, "9:8:4": { "key": "9:8:4", "chemicalFormula": "C22H13N3OS2", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C12=NSN=C1[C+]=CC=[C-]2[C+]1=CSC=C1", + "smiles": "c1ccc2c(c1)Oc1ccccc1N2c1ccc(-c2ccsc2)c2nsnc12", "lambdaMaxShift": 410, - "molecularWeight": 399.5 + "molecularWeight": 399.5000000000001 }, "9:8:5": { "key": "9:8:5", "chemicalFormula": "C23H14N4OS", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C12=NSN=C1[C+]=CC=[C-]2[C+]1=NC=CC=C1", + "smiles": "c1ccc(-c2ccc(N3c4ccccc4Oc4ccccc43)c3nsnc23)nc1", "lambdaMaxShift": 440, - "molecularWeight": 394.5 + "molecularWeight": 394.4590000000001 }, "9:8:6": { "key": "9:8:6", "chemicalFormula": "C25H17N3O2S", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C12=NSN=C1[C+]=CC=[C-]2COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2ccc(N3c4ccccc4Oc4ccccc43)c3nsnc23)cc1", "lambdaMaxShift": 380, - "molecularWeight": 423.5 + "molecularWeight": 423.4970000000002 }, "9:8:7": { "key": "9:8:7", "chemicalFormula": "C22H13N5OS", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C12=NSN=C1[C+]=CC=[C-]2[C+]1=NC=CN=C1", + "smiles": "c1ccc2c(c1)Oc1ccccc1N2c1ccc(-c2cnccn2)c2nsnc12", "lambdaMaxShift": 455, - "molecularWeight": 395.5 + "molecularWeight": 395.4470000000001 }, "9:8:8": { "key": "9:8:8", "chemicalFormula": "C23H13N5O3S", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C12=NSN=C1[C+]=CC=[C-]2O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(N3c4ccccc4Oc4ccccc43)c3nsnc23)nc1", "lambdaMaxShift": 500, - "molecularWeight": 439.5 + "molecularWeight": 439.4560000000002 }, "9:8:9": { "key": "9:8:9", "chemicalFormula": "C26H17N3O2S", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C12=NSN=C1[C+]=CC=[C-]2O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2ccc(N3c4ccccc4Oc4ccccc43)c3nsnc23)cc1", "lambdaMaxShift": 460, - "molecularWeight": 435.5 + "molecularWeight": 435.5080000000002 }, "9:8:10": { "key": "9:8:10", "chemicalFormula": "C25H17N3OS", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1C12=NSN=C1[C+]=CC=[C-]2CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2ccc(N3c4ccccc4Oc4ccccc43)c3nsnc23)cc1", "lambdaMaxShift": 390, - "molecularWeight": 407.5 + "molecularWeight": 407.49800000000016 }, "9:9:0": { "key": "9:9:0", - "chemicalFormula": "C18H12NO", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=C[C-]=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 270, - "molecularWeight": 258.29999999999995 + "molecularWeight": 258.3 }, "9:9:1": { "key": "9:9:1", "chemicalFormula": "C24H16N2O3", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=C[C-]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2cccc(N3c4ccccc4Oc4ccccc43)c2)cc1", "lambdaMaxShift": 375, - "molecularWeight": 380.4 + "molecularWeight": 380.40300000000013 }, "9:9:2": { "key": "9:9:2", - "chemicalFormula": "C26H18N2O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=C[C-]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 320, - "molecularWeight": 374.4 + "molecularWeight": 374.4430000000001 }, "9:9:3": { "key": "9:9:3", "chemicalFormula": "C25H16N2O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=C[C-]=C1N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2cccc(N3c4ccccc4Oc4ccccc43)c2)cc1", "lambdaMaxShift": 345, - "molecularWeight": 360.4 + "molecularWeight": 360.4160000000001 }, "9:9:4": { "key": "9:9:4", "chemicalFormula": "C22H15NOS", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=C[C-]=C1[C+]1=CSC=C1", + "smiles": "c1cc(-c2ccsc2)cc(N2c3ccccc3Oc3ccccc32)c1", "lambdaMaxShift": 300, - "molecularWeight": 341.4 + "molecularWeight": 341.43500000000006 }, "9:9:5": { "key": "9:9:5", "chemicalFormula": "C23H16N2O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=C[C-]=C1[C+]1=NC=CC=C1", + "smiles": "c1ccc(-c2cccc(N3c4ccccc4Oc4ccccc43)c2)nc1", "lambdaMaxShift": 330, - "molecularWeight": 336.4 + "molecularWeight": 336.39400000000006 }, "9:9:6": { "key": "9:9:6", "chemicalFormula": "C25H19NO2", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=C[C-]=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2cccc(N3c4ccccc4Oc4ccccc43)c2)cc1", "lambdaMaxShift": 270, - "molecularWeight": 365.4 + "molecularWeight": 365.43200000000013 }, "9:9:7": { "key": "9:9:7", "chemicalFormula": "C22H15N3O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=C[C-]=C1[C+]1=NC=CN=C1", + "smiles": "c1cc(-c2cnccn2)cc(N2c3ccccc3Oc3ccccc32)c1", "lambdaMaxShift": 345, - "molecularWeight": 337.4 + "molecularWeight": 337.38200000000006 }, "9:9:8": { "key": "9:9:8", "chemicalFormula": "C23H15N3O3", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=C[C-]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2cccc(N3c4ccccc4Oc4ccccc43)c2)nc1", "lambdaMaxShift": 390, - "molecularWeight": 381.4 + "molecularWeight": 381.39100000000013 }, "9:9:9": { "key": "9:9:9", "chemicalFormula": "C26H19NO2", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=C[C-]=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2cccc(N3c4ccccc4Oc4ccccc43)c2)cc1", "lambdaMaxShift": 350, - "molecularWeight": 377.4 + "molecularWeight": 377.44300000000015 }, "9:9:10": { "key": "9:9:10", "chemicalFormula": "C25H19NO", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1[C+]1=CC=C[C-]=C1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2cccc(N3c4ccccc4Oc4ccccc43)c2)cc1", "lambdaMaxShift": 280, - "molecularWeight": 349.4 + "molecularWeight": 349.4330000000001 }, "9:10:0": { "key": "9:10:0", - "chemicalFormula": "C18H11FNO", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1FC1=C[C-]=C[C+]=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 260, - "molecularWeight": 276.29999999999995 + "molecularWeight": 276.29 }, "9:10:1": { "key": "9:10:1", "chemicalFormula": "C24H15FN2O3", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1FC1=C[C-]=C[C+]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2cc(F)cc(N3c4ccccc4Oc4ccccc43)c2)cc1", "lambdaMaxShift": 365, - "molecularWeight": 398.4 + "molecularWeight": 398.39300000000014 }, "9:10:2": { "key": "9:10:2", - "chemicalFormula": "C26H17FN2O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1FC1=C[C-]=C[C+]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 310, - "molecularWeight": 392.4 + "molecularWeight": 392.4330000000001 }, "9:10:3": { "key": "9:10:3", "chemicalFormula": "C25H15FN2O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1FC1=C[C-]=C[C+]=C1N#CC1=CC=[C+]C=C1", + "smiles": "N#Cc1ccc(-c2cc(F)cc(N3c4ccccc4Oc4ccccc43)c2)cc1", "lambdaMaxShift": 335, - "molecularWeight": 378.4 + "molecularWeight": 378.4060000000001 }, "9:10:4": { "key": "9:10:4", "chemicalFormula": "C22H14FNOS", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1FC1=C[C-]=C[C+]=C1[C+]1=CSC=C1", + "smiles": "Fc1cc(-c2ccsc2)cc(N2c3ccccc3Oc3ccccc32)c1", "lambdaMaxShift": 290, - "molecularWeight": 359.4 + "molecularWeight": 359.42500000000007 }, "9:10:5": { "key": "9:10:5", "chemicalFormula": "C23H15FN2O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1FC1=C[C-]=C[C+]=C1[C+]1=NC=CC=C1", + "smiles": "Fc1cc(-c2ccccn2)cc(N2c3ccccc3Oc3ccccc32)c1", "lambdaMaxShift": 320, - "molecularWeight": 354.4 + "molecularWeight": 354.38400000000007 }, "9:10:6": { "key": "9:10:6", "chemicalFormula": "C25H18FNO2", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1FC1=C[C-]=C[C+]=C1COC1=CC=[C+]C=C1", + "smiles": "COc1ccc(-c2cc(F)cc(N3c4ccccc4Oc4ccccc43)c2)cc1", "lambdaMaxShift": 260, - "molecularWeight": 383.4 + "molecularWeight": 383.42200000000014 }, "9:10:7": { "key": "9:10:7", "chemicalFormula": "C22H14FN3O", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1FC1=C[C-]=C[C+]=C1[C+]1=NC=CN=C1", + "smiles": "Fc1cc(-c2cnccn2)cc(N2c3ccccc3Oc3ccccc32)c1", "lambdaMaxShift": 335, - "molecularWeight": 355.4 + "molecularWeight": 355.37200000000007 }, "9:10:8": { "key": "9:10:8", "chemicalFormula": "C23H14FN3O3", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1FC1=C[C-]=C[C+]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "smiles": "O=[N+]([O-])c1ccc(-c2cc(F)cc(N3c4ccccc4Oc4ccccc43)c2)nc1", "lambdaMaxShift": 380, - "molecularWeight": 399.4 + "molecularWeight": 399.38100000000014 }, "9:10:9": { "key": "9:10:9", "chemicalFormula": "C26H18FNO2", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1FC1=C[C-]=C[C+]=C1O=C(C)C1=CC=[C+]C=C1", + "smiles": "CC(=O)c1ccc(-c2cc(F)cc(N3c4ccccc4Oc4ccccc43)c2)cc1", "lambdaMaxShift": 340, - "molecularWeight": 395.4 + "molecularWeight": 395.43300000000016 }, "9:10:10": { "key": "9:10:10", "chemicalFormula": "C25H18FNO", - "smiles": "C1(O2)=C([N-]C3=C2C=CC=C3)C=CC=C1FC1=C[C-]=C[C+]=C1CC1=CC=[C+]C=C1", + "smiles": "Cc1ccc(-c2cc(F)cc(N3c4ccccc4Oc4ccccc43)c2)cc1", "lambdaMaxShift": 270, - "molecularWeight": 367.4 + "molecularWeight": 367.4230000000001 }, "10:0:0": { "key": "10:0:0", - "chemicalFormula": "C5H4SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1", + "chemicalFormula": "C18H14N3", + "smiles": "c1ccc(/N=N\\c2ccc([N-]c3ccccc3)cc2)cc1", "lambdaMaxShift": 350, - "molecularWeight": 272.3 + "molecularWeight": 272.3310000000001 }, "10:0:1": { "key": "10:0:1", - "chemicalFormula": "C11H8NO2SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 455, - "molecularWeight": 394.4 + "molecularWeight": 394.4340000000002 }, "10:0:2": { "key": "10:0:2", - "chemicalFormula": "C13H10NSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 400, - "molecularWeight": 388.4 + "molecularWeight": 388.47400000000016 }, "10:0:3": { "key": "10:0:3", - "chemicalFormula": "C12H8NSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 425, - "molecularWeight": 374.4 + "molecularWeight": 374.4470000000002 }, "10:0:4": { "key": "10:0:4", - "chemicalFormula": "C9H7S2Br2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CSC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 380, - "molecularWeight": 355.4 + "molecularWeight": 355.4660000000001 }, "10:0:5": { "key": "10:0:5", - "chemicalFormula": "C10H8NSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=NC=CC=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 410, - "molecularWeight": 350.4 + "molecularWeight": 350.4250000000001 }, "10:0:6": { "key": "10:0:6", - "chemicalFormula": "C12H11OSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1COC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 350, - "molecularWeight": 379.4 + "molecularWeight": 379.4630000000002 }, "10:0:7": { "key": "10:0:7", - "chemicalFormula": "C9H7N2SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=NC=CN=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 425, - "molecularWeight": 351.4 + "molecularWeight": 351.4130000000001 }, "10:0:8": { "key": "10:0:8", - "chemicalFormula": "C10H7N2O2SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 470, - "molecularWeight": 395.4 + "molecularWeight": 395.4220000000002 }, "10:0:9": { "key": "10:0:9", - "chemicalFormula": "C13H11OSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 430, - "molecularWeight": 391.4 + "molecularWeight": 391.4740000000002 }, "10:0:10": { "key": "10:0:10", - "chemicalFormula": "C12H11SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 360, - "molecularWeight": 363.4 + "molecularWeight": 363.46400000000017 }, "10:1:0": { "key": "10:1:0", - "chemicalFormula": "C11H8SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=[C-]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 400, - "molecularWeight": 348.4 + "molecularWeight": 348.42900000000014 }, "10:1:1": { "key": "10:1:1", - "chemicalFormula": "C17H12NO2SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=[C-]C=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "C36H27N3O2", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1", "lambdaMaxShift": 505, - "molecularWeight": 470.5 + "molecularWeight": 470.53200000000027 }, "10:1:2": { "key": "10:1:2", - "chemicalFormula": "C19H14NSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=[C-]C=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 450, - "molecularWeight": 464.5 + "molecularWeight": 464.57200000000023 }, "10:1:3": { "key": "10:1:3", - "chemicalFormula": "C18H12NSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=[C-]C=C1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "C37H27N3", + "smiles": "N#Cc1ccc(-c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1", "lambdaMaxShift": 475, - "molecularWeight": 450.5 + "molecularWeight": 450.54500000000024 }, "10:1:4": { "key": "10:1:4", - "chemicalFormula": "C15H11S2Br2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=[C-]C=C1[C+]1=CSC=C1", + "chemicalFormula": "C34H26N2S", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(-c4ccsc4)cc3)cc2)cc1", "lambdaMaxShift": 430, - "molecularWeight": 431.5 + "molecularWeight": 431.5640000000002 }, "10:1:5": { "key": "10:1:5", - "chemicalFormula": "C16H12NSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=[C-]C=C1[C+]1=NC=CC=C1", + "chemicalFormula": "C35H27N3", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(-c4ccccn4)cc3)cc2)cc1", "lambdaMaxShift": 460, - "molecularWeight": 426.5 + "molecularWeight": 426.5230000000002 }, "10:1:6": { "key": "10:1:6", - "chemicalFormula": "C18H15OSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=[C-]C=C1COC1=CC=[C+]C=C1", + "chemicalFormula": "C37H30N2O", + "smiles": "COc1ccc(-c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1", "lambdaMaxShift": 400, - "molecularWeight": 455.5 + "molecularWeight": 455.56100000000026 }, "10:1:7": { "key": "10:1:7", - "chemicalFormula": "C15H11N2SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=[C-]C=C1[C+]1=NC=CN=C1", + "chemicalFormula": "C34H26N4", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(-c4cnccn4)cc3)cc2)cc1", "lambdaMaxShift": 475, - "molecularWeight": 427.5 + "molecularWeight": 427.5110000000002 }, "10:1:8": { "key": "10:1:8", - "chemicalFormula": "C16H11N2O2SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=[C-]C=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "C35H26N4O2", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)nc1", "lambdaMaxShift": 520, - "molecularWeight": 471.5 + "molecularWeight": 471.52000000000027 }, "10:1:9": { "key": "10:1:9", - "chemicalFormula": "C19H15OSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=[C-]C=C1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "C38H30N2O", + "smiles": "CC(=O)c1ccc(-c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1", "lambdaMaxShift": 480, - "molecularWeight": 467.5 + "molecularWeight": 467.5720000000003 }, "10:1:10": { "key": "10:1:10", - "chemicalFormula": "C18H15SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=[C-]C=C1CC1=CC=[C+]C=C1", + "chemicalFormula": "C37H30N2", + "smiles": "Cc1ccc(-c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1", "lambdaMaxShift": 410, - "molecularWeight": 439.5 + "molecularWeight": 439.56200000000024 }, "10:2:0": { "key": "10:2:0", - "chemicalFormula": "C11H8SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 370, - "molecularWeight": 348.4 + "molecularWeight": 348.42900000000014 }, "10:2:1": { "key": "10:2:1", - "chemicalFormula": "C17H12NO2SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "C36H27N3O2", + "smiles": "O=[N+]([O-])c1ccc(-c2ccccc2N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1", "lambdaMaxShift": 475, - "molecularWeight": 470.5 + "molecularWeight": 470.53200000000027 }, "10:2:2": { "key": "10:2:2", - "chemicalFormula": "C19H14NSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 420, - "molecularWeight": 464.5 + "molecularWeight": 464.57200000000023 }, "10:2:3": { "key": "10:2:3", - "chemicalFormula": "C18H12NSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "C37H27N3", + "smiles": "N#Cc1ccc(-c2ccccc2N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1", "lambdaMaxShift": 445, - "molecularWeight": 450.5 + "molecularWeight": 450.54500000000024 }, "10:2:4": { "key": "10:2:4", - "chemicalFormula": "C15H11S2Br2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1[C+]1=CSC=C1", + "chemicalFormula": "C34H26N2S", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3-c3ccsc3)cc2)cc1", "lambdaMaxShift": 400, - "molecularWeight": 431.5 + "molecularWeight": 431.5640000000002 }, "10:2:5": { "key": "10:2:5", - "chemicalFormula": "C16H12NSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1[C+]1=NC=CC=C1", + "chemicalFormula": "C35H27N3", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3-c3ccccn3)cc2)cc1", "lambdaMaxShift": 430, - "molecularWeight": 426.5 + "molecularWeight": 426.5230000000002 }, "10:2:6": { "key": "10:2:6", - "chemicalFormula": "C18H15OSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1COC1=CC=[C+]C=C1", + "chemicalFormula": "C37H30N2O", + "smiles": "COc1ccc(-c2ccccc2N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1", "lambdaMaxShift": 370, - "molecularWeight": 455.5 + "molecularWeight": 455.56100000000026 }, "10:2:7": { "key": "10:2:7", - "chemicalFormula": "C15H11N2SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1[C+]1=NC=CN=C1", + "chemicalFormula": "C34H26N4", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3-c3cnccn3)cc2)cc1", "lambdaMaxShift": 445, - "molecularWeight": 427.5 + "molecularWeight": 427.5110000000002 }, "10:2:8": { "key": "10:2:8", - "chemicalFormula": "C16H11N2O2SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "C35H26N4O2", + "smiles": "O=[N+]([O-])c1ccc(-c2ccccc2N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)nc1", "lambdaMaxShift": 490, - "molecularWeight": 471.5 + "molecularWeight": 471.52000000000027 }, "10:2:9": { "key": "10:2:9", - "chemicalFormula": "C19H15OSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "C38H30N2O", + "smiles": "CC(=O)c1ccc(-c2ccccc2N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1", "lambdaMaxShift": 450, - "molecularWeight": 467.5 + "molecularWeight": 467.5720000000003 }, "10:2:10": { "key": "10:2:10", - "chemicalFormula": "C18H15SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1CC1=CC=[C+]C=C1", + "chemicalFormula": "C37H30N2", + "smiles": "Cc1ccc(-c2ccccc2N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1", "lambdaMaxShift": 380, - "molecularWeight": 439.5 + "molecularWeight": 439.56200000000024 }, "10:3:0": { "key": "10:3:0", - "chemicalFormula": "C19H12SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 460, - "molecularWeight": 448.5 + "molecularWeight": 348.42900000000014 }, "10:3:1": { "key": "10:3:1", - "chemicalFormula": "C25H16NO2SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "C44H31N3O2", + "smiles": "O=[N+]([O-])c1ccc(-c2c3ccccc3c(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccccc23)cc1", "lambdaMaxShift": 565, - "molecularWeight": 570.6 + "molecularWeight": 470.53200000000027 }, "10:3:2": { "key": "10:3:2", - "chemicalFormula": "C27H18NSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 510, - "molecularWeight": 564.6 + "molecularWeight": 464.57200000000023 }, "10:3:3": { "key": "10:3:3", - "chemicalFormula": "C26H16NSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "C45H31N3", + "smiles": "N#Cc1ccc(-c2c3ccccc3c(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccccc23)cc1", "lambdaMaxShift": 535, - "molecularWeight": 550.6 + "molecularWeight": 450.54500000000024 }, "10:3:4": { "key": "10:3:4", - "chemicalFormula": "C23H15S2Br2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1[C+]1=CSC=C1", + "chemicalFormula": "C42H30N2S", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3c4ccccc4c(-c4ccsc4)c4ccccc34)cc2)cc1", "lambdaMaxShift": 490, - "molecularWeight": 531.6 + "molecularWeight": 431.5640000000002 }, "10:3:5": { "key": "10:3:5", - "chemicalFormula": "C24H16NSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1[C+]1=NC=CC=C1", + "chemicalFormula": "C43H31N3", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3c4ccccc4c(-c4ccccn4)c4ccccc34)cc2)cc1", "lambdaMaxShift": 520, - "molecularWeight": 526.6 + "molecularWeight": 426.5230000000002 }, "10:3:6": { "key": "10:3:6", - "chemicalFormula": "C26H19OSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1COC1=CC=[C+]C=C1", + "chemicalFormula": "C45H34N2O", + "smiles": "COc1ccc(-c2c3ccccc3c(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccccc23)cc1", "lambdaMaxShift": 460, - "molecularWeight": 555.6 + "molecularWeight": 455.56100000000026 }, "10:3:7": { "key": "10:3:7", - "chemicalFormula": "C23H15N2SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1[C+]1=NC=CN=C1", + "chemicalFormula": "C42H30N4", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3c4ccccc4c(-c4cnccn4)c4ccccc34)cc2)cc1", "lambdaMaxShift": 535, - "molecularWeight": 527.6 + "molecularWeight": 427.5110000000002 }, "10:3:8": { "key": "10:3:8", - "chemicalFormula": "C24H15N2O2SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "C43H30N4O2", + "smiles": "O=[N+]([O-])c1ccc(-c2c3ccccc3c(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccccc23)nc1", "lambdaMaxShift": 580, - "molecularWeight": 571.6 + "molecularWeight": 471.52000000000027 }, "10:3:9": { "key": "10:3:9", - "chemicalFormula": "C27H19OSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "C46H34N2O", + "smiles": "CC(=O)c1ccc(-c2c3ccccc3c(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccccc23)cc1", "lambdaMaxShift": 540, - "molecularWeight": 567.6 + "molecularWeight": 467.5720000000003 }, "10:3:10": { "key": "10:3:10", - "chemicalFormula": "C26H19SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=CC=[C-]1CC1=CC=[C+]C=C1", + "chemicalFormula": "C45H34N2", + "smiles": "Cc1ccc(-c2c3ccccc3c(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccccc23)cc1", "lambdaMaxShift": 470, - "molecularWeight": 539.6 + "molecularWeight": 439.56200000000024 }, "10:4:0": { "key": "10:4:0", - "chemicalFormula": "C12H10OSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1COC1=C[C-]=C[C+]=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 370, - "molecularWeight": 378.4 + "molecularWeight": 378.4550000000002 }, "10:4:1": { "key": "10:4:1", - "chemicalFormula": "C18H14NO3SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1COC1=C[C-]=C[C+]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "C37H29N3O3", + "smiles": "COc1cc(-c2ccc([N+](=O)[O-])cc2)cc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1", "lambdaMaxShift": 475, - "molecularWeight": 500.5 + "molecularWeight": 500.55800000000033 }, "10:4:2": { "key": "10:4:2", - "chemicalFormula": "C20H16NOSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1COC1=C[C-]=C[C+]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 420, - "molecularWeight": 494.5 + "molecularWeight": 494.5980000000003 }, "10:4:3": { "key": "10:4:3", - "chemicalFormula": "C19H14NOSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1COC1=C[C-]=C[C+]=C1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "C38H29N3O", + "smiles": "COc1cc(-c2ccc(C#N)cc2)cc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1", "lambdaMaxShift": 445, - "molecularWeight": 480.5 + "molecularWeight": 480.5710000000003 }, "10:4:4": { "key": "10:4:4", - "chemicalFormula": "C16H13OS2Br2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1COC1=C[C-]=C[C+]=C1[C+]1=CSC=C1", + "chemicalFormula": "C35H28N2OS", + "smiles": "COc1cc(-c2ccsc2)cc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1", "lambdaMaxShift": 400, - "molecularWeight": 461.5 + "molecularWeight": 461.59000000000026 }, "10:4:5": { "key": "10:4:5", - "chemicalFormula": "C17H14NOSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1COC1=C[C-]=C[C+]=C1[C+]1=NC=CC=C1", + "chemicalFormula": "C36H29N3O", + "smiles": "COc1cc(-c2ccccn2)cc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1", "lambdaMaxShift": 430, - "molecularWeight": 456.5 + "molecularWeight": 456.54900000000026 }, "10:4:6": { "key": "10:4:6", - "chemicalFormula": "C19H17O2SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1COC1=C[C-]=C[C+]=C1COC1=CC=[C+]C=C1", + "chemicalFormula": "C38H32N2O2", + "smiles": "COc1ccc(-c2cc(OC)cc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2)cc1", "lambdaMaxShift": 370, - "molecularWeight": 485.5 + "molecularWeight": 485.58700000000033 }, "10:4:7": { "key": "10:4:7", - "chemicalFormula": "C16H13N2OSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1COC1=C[C-]=C[C+]=C1[C+]1=NC=CN=C1", + "chemicalFormula": "C35H28N4O", + "smiles": "COc1cc(-c2cnccn2)cc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1", "lambdaMaxShift": 445, - "molecularWeight": 457.5 + "molecularWeight": 457.53700000000026 }, "10:4:8": { "key": "10:4:8", - "chemicalFormula": "C17H13N2O3SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1COC1=C[C-]=C[C+]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "C36H28N4O3", + "smiles": "COc1cc(-c2ccc([N+](=O)[O-])cn2)cc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1", "lambdaMaxShift": 490, - "molecularWeight": 501.5 + "molecularWeight": 501.54600000000033 }, "10:4:9": { "key": "10:4:9", - "chemicalFormula": "C20H17O2SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1COC1=C[C-]=C[C+]=C1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "C39H32N2O2", + "smiles": "COc1cc(-c2ccc(C(C)=O)cc2)cc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1", "lambdaMaxShift": 450, - "molecularWeight": 497.5 + "molecularWeight": 497.59800000000035 }, "10:4:10": { "key": "10:4:10", - "chemicalFormula": "C19H17OSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1COC1=C[C-]=C[C+]=C1CC1=CC=[C+]C=C1", + "chemicalFormula": "C38H32N2O", + "smiles": "COc1cc(-c2ccc(C)cc2)cc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1", "lambdaMaxShift": 380, - "molecularWeight": 469.5 + "molecularWeight": 469.5880000000003 }, "10:5:0": { "key": "10:5:0", - "chemicalFormula": "C15H10SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 375, - "molecularWeight": 398.5 + "molecularWeight": 398.4890000000002 }, "10:5:1": { "key": "10:5:1", - "chemicalFormula": "C21H14NO2SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "C40H29N3O2", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3c2)cc1", "lambdaMaxShift": 480, - "molecularWeight": 520.6 + "molecularWeight": 520.5920000000003 }, "10:5:2": { "key": "10:5:2", - "chemicalFormula": "C23H16NSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 425, - "molecularWeight": 514.6 + "molecularWeight": 514.6320000000003 }, "10:5:3": { "key": "10:5:3", - "chemicalFormula": "C22H14NSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2N#CC1=CC=[C+]C=C1", + "chemicalFormula": "C41H29N3", + "smiles": "N#Cc1ccc(-c2ccc3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3c2)cc1", "lambdaMaxShift": 450, - "molecularWeight": 500.6 + "molecularWeight": 500.6050000000003 }, "10:5:4": { "key": "10:5:4", - "chemicalFormula": "C19H13S2Br2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=CSC=C1", + "chemicalFormula": "C38H28N2S", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc4ccc(-c5ccsc5)cc4c3)cc2)cc1", "lambdaMaxShift": 405, - "molecularWeight": 481.6 + "molecularWeight": 481.62400000000025 }, "10:5:5": { "key": "10:5:5", - "chemicalFormula": "C20H14NSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=NC=CC=C1", + "chemicalFormula": "C39H29N3", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc4ccc(-c5ccccn5)cc4c3)cc2)cc1", "lambdaMaxShift": 435, - "molecularWeight": 476.6 + "molecularWeight": 476.58300000000025 }, "10:5:6": { "key": "10:5:6", - "chemicalFormula": "C22H17OSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2COC1=CC=[C+]C=C1", + "chemicalFormula": "C41H32N2O", + "smiles": "COc1ccc(-c2ccc3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3c2)cc1", "lambdaMaxShift": 375, - "molecularWeight": 505.6 + "molecularWeight": 505.6210000000003 }, "10:5:7": { "key": "10:5:7", - "chemicalFormula": "C19H13N2SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2[C+]1=NC=CN=C1", + "chemicalFormula": "C38H28N4", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc4ccc(-c5cnccn5)cc4c3)cc2)cc1", "lambdaMaxShift": 450, - "molecularWeight": 477.6 + "molecularWeight": 477.57100000000025 }, "10:5:8": { "key": "10:5:8", - "chemicalFormula": "C20H13N2O2SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "C39H28N4O2", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3c2)nc1", "lambdaMaxShift": 495, - "molecularWeight": 521.6 + "molecularWeight": 521.5800000000003 }, "10:5:9": { "key": "10:5:9", - "chemicalFormula": "C23H17OSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "C42H32N2O", + "smiles": "CC(=O)c1ccc(-c2ccc3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3c2)cc1", "lambdaMaxShift": 455, - "molecularWeight": 517.6 + "molecularWeight": 517.6320000000004 }, "10:5:10": { "key": "10:5:10", - "chemicalFormula": "C22H17SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C12=CC=[C+]C=C1C=[C-]C=C2CC1=CC=[C+]C=C1", + "chemicalFormula": "C41H32N2", + "smiles": "Cc1ccc(-c2ccc3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3c2)cc1", "lambdaMaxShift": 385, - "molecularWeight": 489.6 + "molecularWeight": 489.6220000000003 }, "10:6:0": { "key": "10:6:0", - "chemicalFormula": "C15H10SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 430, - "molecularWeight": 398.5 + "molecularWeight": 398.4890000000002 }, "10:6:1": { "key": "10:6:1", - "chemicalFormula": "C21H14NO2SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "C40H29N3O2", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccccc23)cc1", "lambdaMaxShift": 535, - "molecularWeight": 520.6 + "molecularWeight": 520.5920000000003 }, "10:6:2": { "key": "10:6:2", - "chemicalFormula": "C23H16NSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 480, - "molecularWeight": 514.6 + "molecularWeight": 514.6320000000003 }, "10:6:3": { "key": "10:6:3", - "chemicalFormula": "C22H14NSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "C41H29N3", + "smiles": "N#Cc1ccc(-c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccccc23)cc1", "lambdaMaxShift": 505, - "molecularWeight": 500.6 + "molecularWeight": 500.6050000000003 }, "10:6:4": { "key": "10:6:4", - "chemicalFormula": "C19H13S2Br2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=CSC=C1", + "chemicalFormula": "C38H28N2S", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(-c4ccsc4)c4ccccc34)cc2)cc1", "lambdaMaxShift": 460, - "molecularWeight": 481.6 + "molecularWeight": 481.62400000000025 }, "10:6:5": { "key": "10:6:5", - "chemicalFormula": "C20H14NSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=NC=CC=C1", + "chemicalFormula": "C39H29N3", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(-c4ccccn4)c4ccccc34)cc2)cc1", "lambdaMaxShift": 490, - "molecularWeight": 476.6 + "molecularWeight": 476.58300000000025 }, "10:6:6": { "key": "10:6:6", - "chemicalFormula": "C22H17OSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1COC1=CC=[C+]C=C1", + "chemicalFormula": "C41H32N2O", + "smiles": "COc1ccc(-c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccccc23)cc1", "lambdaMaxShift": 430, - "molecularWeight": 505.6 + "molecularWeight": 505.6210000000003 }, "10:6:7": { "key": "10:6:7", - "chemicalFormula": "C19H13N2SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1[C+]1=NC=CN=C1", + "chemicalFormula": "C38H28N4", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(-c4cnccn4)c4ccccc34)cc2)cc1", "lambdaMaxShift": 505, - "molecularWeight": 477.6 + "molecularWeight": 477.57100000000025 }, "10:6:8": { "key": "10:6:8", - "chemicalFormula": "C20H13N2O2SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "C39H28N4O2", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccccc23)nc1", "lambdaMaxShift": 550, - "molecularWeight": 521.6 + "molecularWeight": 521.5800000000003 }, "10:6:9": { "key": "10:6:9", - "chemicalFormula": "C23H17OSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "C42H32N2O", + "smiles": "CC(=O)c1ccc(-c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccccc23)cc1", "lambdaMaxShift": 510, - "molecularWeight": 517.6 + "molecularWeight": 517.6320000000004 }, "10:6:10": { "key": "10:6:10", - "chemicalFormula": "C22H17SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C1(C=CC=C2)=C2[C+]=CC=[C-]1CC1=CC=[C+]C=C1", + "chemicalFormula": "C41H32N2", + "smiles": "Cc1ccc(-c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccccc23)cc1", "lambdaMaxShift": 440, - "molecularWeight": 489.6 + "molecularWeight": 489.6220000000003 }, "10:7:0": { "key": "10:7:0", - "chemicalFormula": "C13H10SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[CH-]=CC1=CC=[C+]C=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 420, - "molecularWeight": 374.4 + "molecularWeight": 374.46700000000016 }, "10:7:1": { "key": "10:7:1", - "chemicalFormula": "C19H14NO2SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[CH-]=CC1=CC=[C+]C=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "C38H29N3O2", + "smiles": "O=[N+]([O-])c1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1", "lambdaMaxShift": 525, - "molecularWeight": 496.5 + "molecularWeight": 496.5700000000003 }, "10:7:2": { "key": "10:7:2", - "chemicalFormula": "C21H16NSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[CH-]=CC1=CC=[C+]C=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 470, - "molecularWeight": 490.5 + "molecularWeight": 490.61000000000024 }, "10:7:3": { "key": "10:7:3", - "chemicalFormula": "C20H14NSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[CH-]=CC1=CC=[C+]C=C1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "C39H29N3", + "smiles": "N#Cc1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1", "lambdaMaxShift": 495, - "molecularWeight": 476.5 + "molecularWeight": 476.58300000000025 }, "10:7:4": { "key": "10:7:4", - "chemicalFormula": "C17H13S2Br2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[CH-]=CC1=CC=[C+]C=C1[C+]1=CSC=C1", + "chemicalFormula": "C36H28N2S", + "smiles": "C(=C/c1ccsc1)\\c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1", "lambdaMaxShift": 450, - "molecularWeight": 457.5 + "molecularWeight": 457.6020000000002 }, "10:7:5": { "key": "10:7:5", - "chemicalFormula": "C18H14NSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[CH-]=CC1=CC=[C+]C=C1[C+]1=NC=CC=C1", + "chemicalFormula": "C37H29N3", + "smiles": "C(=C/c1ccccn1)\\c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1", "lambdaMaxShift": 480, - "molecularWeight": 452.5 + "molecularWeight": 452.5610000000002 }, "10:7:6": { "key": "10:7:6", - "chemicalFormula": "C20H17OSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[CH-]=CC1=CC=[C+]C=C1COC1=CC=[C+]C=C1", + "chemicalFormula": "C39H32N2O", + "smiles": "COc1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1", "lambdaMaxShift": 420, - "molecularWeight": 481.5 + "molecularWeight": 481.5990000000003 }, "10:7:7": { "key": "10:7:7", - "chemicalFormula": "C17H13N2SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[CH-]=CC1=CC=[C+]C=C1[C+]1=NC=CN=C1", + "chemicalFormula": "C36H28N4", + "smiles": "C(=C/c1cnccn1)\\c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1", "lambdaMaxShift": 495, - "molecularWeight": 453.5 + "molecularWeight": 453.5490000000002 }, "10:7:8": { "key": "10:7:8", - "chemicalFormula": "C18H13N2O2SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[CH-]=CC1=CC=[C+]C=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "C37H28N4O2", + "smiles": "O=[N+]([O-])c1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)nc1", "lambdaMaxShift": 540, - "molecularWeight": 497.5 + "molecularWeight": 497.5580000000003 }, "10:7:9": { "key": "10:7:9", - "chemicalFormula": "C21H17OSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[CH-]=CC1=CC=[C+]C=C1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "C40H32N2O", + "smiles": "CC(=O)c1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1", "lambdaMaxShift": 500, - "molecularWeight": 493.5 + "molecularWeight": 493.6100000000003 }, "10:7:10": { "key": "10:7:10", - "chemicalFormula": "C20H17SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[CH-]=CC1=CC=[C+]C=C1CC1=CC=[C+]C=C1", + "chemicalFormula": "C39H32N2", + "smiles": "Cc1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1", "lambdaMaxShift": 430, - "molecularWeight": 465.5 + "molecularWeight": 465.60000000000025 }, "10:8:0": { "key": "10:8:0", - "chemicalFormula": "C11H6N2S2Br2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C12=NSN=C1[C+]=CC=[C-]2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 470, - "molecularWeight": 406.5 + "molecularWeight": 406.4940000000002 }, "10:8:1": { "key": "10:8:1", - "chemicalFormula": "C17H10N3O2S2Br2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C12=NSN=C1[C+]=CC=[C-]2O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "C36H25N5O2S", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nsnc23)cc1", "lambdaMaxShift": 575, - "molecularWeight": 528.6 + "molecularWeight": 528.5970000000003 }, "10:8:2": { "key": "10:8:2", - "chemicalFormula": "C19H12N3S2Br2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C12=NSN=C1[C+]=CC=[C-]2C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 520, - "molecularWeight": 522.6 + "molecularWeight": 522.6370000000003 }, "10:8:3": { "key": "10:8:3", - "chemicalFormula": "C18H10N3S2Br2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C12=NSN=C1[C+]=CC=[C-]2N#CC1=CC=[C+]C=C1", + "chemicalFormula": "C37H25N5S", + "smiles": "N#Cc1ccc(-c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nsnc23)cc1", "lambdaMaxShift": 545, - "molecularWeight": 508.6 + "molecularWeight": 508.6100000000003 }, "10:8:4": { "key": "10:8:4", - "chemicalFormula": "C15H9N2S3Br2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C12=NSN=C1[C+]=CC=[C-]2[C+]1=CSC=C1", + "chemicalFormula": "C34H24N4S2", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(-c4ccsc4)c4nsnc34)cc2)cc1", "lambdaMaxShift": 500, - "molecularWeight": 489.6 + "molecularWeight": 489.62900000000025 }, "10:8:5": { "key": "10:8:5", - "chemicalFormula": "C16H10N3S2Br2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C12=NSN=C1[C+]=CC=[C-]2[C+]1=NC=CC=C1", + "chemicalFormula": "C35H25N5S", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(-c4ccccn4)c4nsnc34)cc2)cc1", "lambdaMaxShift": 530, - "molecularWeight": 484.6 + "molecularWeight": 484.58800000000025 }, "10:8:6": { "key": "10:8:6", - "chemicalFormula": "C18H13N2OS2Br2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C12=NSN=C1[C+]=CC=[C-]2COC1=CC=[C+]C=C1", + "chemicalFormula": "C37H28N4OS", + "smiles": "COc1ccc(-c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nsnc23)cc1", "lambdaMaxShift": 470, - "molecularWeight": 513.6 + "molecularWeight": 513.6260000000003 }, "10:8:7": { "key": "10:8:7", - "chemicalFormula": "C15H9N4S2Br2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C12=NSN=C1[C+]=CC=[C-]2[C+]1=NC=CN=C1", + "chemicalFormula": "C34H24N6S", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(-c4cnccn4)c4nsnc34)cc2)cc1", "lambdaMaxShift": 545, - "molecularWeight": 485.6 + "molecularWeight": 485.57600000000025 }, "10:8:8": { "key": "10:8:8", - "chemicalFormula": "C16H9N4O2S2Br2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C12=NSN=C1[C+]=CC=[C-]2O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "C35H24N6O2S", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nsnc23)nc1", "lambdaMaxShift": 590, - "molecularWeight": 529.6 + "molecularWeight": 529.5850000000004 }, "10:8:9": { "key": "10:8:9", - "chemicalFormula": "C19H13N2OS2Br2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C12=NSN=C1[C+]=CC=[C-]2O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "C38H28N4OS", + "smiles": "CC(=O)c1ccc(-c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nsnc23)cc1", "lambdaMaxShift": 550, - "molecularWeight": 525.6 + "molecularWeight": 525.6370000000004 }, "10:8:10": { "key": "10:8:10", - "chemicalFormula": "C18H13N2S2Br2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1C12=NSN=C1[C+]=CC=[C-]2CC1=CC=[C+]C=C1", + "chemicalFormula": "C37H28N4S", + "smiles": "Cc1ccc(-c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nsnc23)cc1", "lambdaMaxShift": 480, - "molecularWeight": 497.6 + "molecularWeight": 497.6270000000003 }, "10:9:0": { "key": "10:9:0", - "chemicalFormula": "C11H8SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=C[C-]=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 360, - "molecularWeight": 348.4 + "molecularWeight": 348.42900000000014 }, "10:9:1": { "key": "10:9:1", - "chemicalFormula": "C17H12NO2SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=C[C-]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "C36H27N3O2", + "smiles": "O=[N+]([O-])c1ccc(-c2cccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2)cc1", "lambdaMaxShift": 465, - "molecularWeight": 470.5 + "molecularWeight": 470.53200000000027 }, "10:9:2": { "key": "10:9:2", - "chemicalFormula": "C19H14NSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=C[C-]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 410, - "molecularWeight": 464.5 + "molecularWeight": 464.57200000000023 }, "10:9:3": { "key": "10:9:3", - "chemicalFormula": "C18H12NSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=C[C-]=C1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "C37H27N3", + "smiles": "N#Cc1ccc(-c2cccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2)cc1", "lambdaMaxShift": 435, - "molecularWeight": 450.5 + "molecularWeight": 450.54500000000024 }, "10:9:4": { "key": "10:9:4", - "chemicalFormula": "C15H11S2Br2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=C[C-]=C1[C+]1=CSC=C1", + "chemicalFormula": "C34H26N2S", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3cccc(-c4ccsc4)c3)cc2)cc1", "lambdaMaxShift": 390, - "molecularWeight": 431.5 + "molecularWeight": 431.5640000000002 }, "10:9:5": { "key": "10:9:5", - "chemicalFormula": "C16H12NSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=C[C-]=C1[C+]1=NC=CC=C1", + "chemicalFormula": "C35H27N3", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3cccc(-c4ccccn4)c3)cc2)cc1", "lambdaMaxShift": 420, - "molecularWeight": 426.5 + "molecularWeight": 426.5230000000002 }, "10:9:6": { "key": "10:9:6", - "chemicalFormula": "C18H15OSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=C[C-]=C1COC1=CC=[C+]C=C1", + "chemicalFormula": "C37H30N2O", + "smiles": "COc1ccc(-c2cccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2)cc1", "lambdaMaxShift": 360, - "molecularWeight": 455.5 + "molecularWeight": 455.56100000000026 }, "10:9:7": { "key": "10:9:7", - "chemicalFormula": "C15H11N2SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=C[C-]=C1[C+]1=NC=CN=C1", + "chemicalFormula": "C34H26N4", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3cccc(-c4cnccn4)c3)cc2)cc1", "lambdaMaxShift": 435, - "molecularWeight": 427.5 + "molecularWeight": 427.5110000000002 }, "10:9:8": { "key": "10:9:8", - "chemicalFormula": "C16H11N2O2SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=C[C-]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "C35H26N4O2", + "smiles": "O=[N+]([O-])c1ccc(-c2cccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2)nc1", "lambdaMaxShift": 480, - "molecularWeight": 471.5 + "molecularWeight": 471.52000000000027 }, "10:9:9": { "key": "10:9:9", - "chemicalFormula": "C19H15OSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=C[C-]=C1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "C38H30N2O", + "smiles": "CC(=O)c1ccc(-c2cccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2)cc1", "lambdaMaxShift": 440, - "molecularWeight": 467.5 + "molecularWeight": 467.5720000000003 }, "10:9:10": { "key": "10:9:10", - "chemicalFormula": "C18H15SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1[C+]1=CC=C[C-]=C1CC1=CC=[C+]C=C1", + "chemicalFormula": "C37H30N2", + "smiles": "Cc1ccc(-c2cccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2)cc1", "lambdaMaxShift": 370, - "molecularWeight": 439.5 + "molecularWeight": 439.56200000000024 }, "10:10:0": { "key": "10:10:0", - "chemicalFormula": "C11H7FSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1FC1=C[C-]=C[C+]=C1", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 350, - "molecularWeight": 366.4 + "molecularWeight": 366.41900000000015 }, "10:10:1": { "key": "10:10:1", - "chemicalFormula": "C17H11FNO2SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1FC1=C[C-]=C[C+]=C1O=[N+](C1=CC=[C+]C=C1)[O-]", + "chemicalFormula": "C36H26FN3O2", + "smiles": "O=[N+]([O-])c1ccc(-c2cc(F)cc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2)cc1", "lambdaMaxShift": 455, - "molecularWeight": 488.5 + "molecularWeight": 488.5220000000003 }, "10:10:2": { "key": "10:10:2", - "chemicalFormula": "C19H13FNSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1FC1=C[C-]=C[C+]=C1C12=CC=[C+]C=C1C=CN2", + "chemicalFormula": "", + "smiles": "", "lambdaMaxShift": 400, - "molecularWeight": 482.5 + "molecularWeight": 482.56200000000024 }, "10:10:3": { "key": "10:10:3", - "chemicalFormula": "C18H11FNSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1FC1=C[C-]=C[C+]=C1N#CC1=CC=[C+]C=C1", + "chemicalFormula": "C37H26FN3", + "smiles": "N#Cc1ccc(-c2cc(F)cc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2)cc1", "lambdaMaxShift": 425, - "molecularWeight": 468.5 + "molecularWeight": 468.53500000000025 }, "10:10:4": { "key": "10:10:4", - "chemicalFormula": "C15H10FS2Br2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1FC1=C[C-]=C[C+]=C1[C+]1=CSC=C1", + "chemicalFormula": "C34H25FN2S", + "smiles": "Fc1cc(-c2ccsc2)cc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1", "lambdaMaxShift": 380, - "molecularWeight": 449.5 + "molecularWeight": 449.5540000000002 }, "10:10:5": { "key": "10:10:5", - "chemicalFormula": "C16H11FNSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1FC1=C[C-]=C[C+]=C1[C+]1=NC=CC=C1", + "chemicalFormula": "C35H26FN3", + "smiles": "Fc1cc(-c2ccccn2)cc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1", "lambdaMaxShift": 410, - "molecularWeight": 444.5 + "molecularWeight": 444.5130000000002 }, "10:10:6": { "key": "10:10:6", - "chemicalFormula": "C18H14FOSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1FC1=C[C-]=C[C+]=C1COC1=CC=[C+]C=C1", + "chemicalFormula": "C37H29FN2O", + "smiles": "COc1ccc(-c2cc(F)cc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2)cc1", "lambdaMaxShift": 350, - "molecularWeight": 473.5 + "molecularWeight": 473.5510000000003 }, "10:10:7": { "key": "10:10:7", - "chemicalFormula": "C15H10FN2SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1FC1=C[C-]=C[C+]=C1[C+]1=NC=CN=C1", + "chemicalFormula": "C34H25FN4", + "smiles": "Fc1cc(-c2cnccn2)cc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1", "lambdaMaxShift": 425, - "molecularWeight": 445.5 + "molecularWeight": 445.5010000000002 }, "10:10:8": { "key": "10:10:8", - "chemicalFormula": "C16H10FN2O2SBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1FC1=C[C-]=C[C+]=C1O=[N+](C1=CN=[C+]C=C1)[O-]", + "chemicalFormula": "C35H25FN4O2", + "smiles": "O=[N+]([O-])c1ccc(-c2cc(F)cc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2)nc1", "lambdaMaxShift": 470, - "molecularWeight": 489.5 + "molecularWeight": 489.5100000000003 }, "10:10:9": { "key": "10:10:9", - "chemicalFormula": "C19H14FOSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1FC1=C[C-]=C[C+]=C1O=C(C)C1=CC=[C+]C=C1", + "chemicalFormula": "C38H29FN2O", + "smiles": "CC(=O)c1ccc(-c2cc(F)cc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2)cc1", "lambdaMaxShift": 430, - "molecularWeight": 485.5 + "molecularWeight": 485.5620000000003 }, "10:10:10": { "key": "10:10:10", - "chemicalFormula": "C18H14FSBr2", - "smiles": "C1([N-]C2=CC=C(/N=N\\C3=CC=CC=C3)C=C2)=CC=CC=C1FC1=C[C-]=C[C+]=C1CC1=CC=[C+]C=C1", + "chemicalFormula": "C37H29FN2", + "smiles": "Cc1ccc(-c2cc(F)cc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2)cc1", "lambdaMaxShift": 360, - "molecularWeight": 457.5 + "molecularWeight": 457.55200000000025 } } } \ No newline at end of file diff --git a/src/assets/blocks/opv/E1.svg b/src/assets/blocks/opv/E1.svg deleted file mode 100644 index bf3c6827..00000000 --- a/src/assets/blocks/opv/E1.svg +++ /dev/null @@ -1,41 +0,0 @@ - - - -O - -NH - -2 - -N - -+ - -O - -O - -- - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E10.svg b/src/assets/blocks/opv/E10.svg deleted file mode 100644 index bcb4bb8d..00000000 --- a/src/assets/blocks/opv/E10.svg +++ /dev/null @@ -1,48 +0,0 @@ - - - -O - -HO - -N - -+ - -O - -O - -- - -N - -+ - -O - -- - -O - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E100.svg b/src/assets/blocks/opv/E100.svg deleted file mode 100644 index 9882530c..00000000 --- a/src/assets/blocks/opv/E100.svg +++ /dev/null @@ -1,51 +0,0 @@ - - - -O - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E11.svg b/src/assets/blocks/opv/E11.svg deleted file mode 100644 index e0a95f38..00000000 --- a/src/assets/blocks/opv/E11.svg +++ /dev/null @@ -1,32 +0,0 @@ - - - -S - -H - -N - -S - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E12.svg b/src/assets/blocks/opv/E12.svg deleted file mode 100644 index c0bee605..00000000 --- a/src/assets/blocks/opv/E12.svg +++ /dev/null @@ -1,43 +0,0 @@ - - - -O - -O - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E13.svg b/src/assets/blocks/opv/E13.svg deleted file mode 100644 index d5b1278a..00000000 --- a/src/assets/blocks/opv/E13.svg +++ /dev/null @@ -1,29 +0,0 @@ - - - -O - -NH - -N - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E14.svg b/src/assets/blocks/opv/E14.svg deleted file mode 100644 index 1107d7ab..00000000 --- a/src/assets/blocks/opv/E14.svg +++ /dev/null @@ -1,28 +0,0 @@ - - - -O - -O - -O - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E15.svg b/src/assets/blocks/opv/E15.svg deleted file mode 100644 index 179e1196..00000000 --- a/src/assets/blocks/opv/E15.svg +++ /dev/null @@ -1,33 +0,0 @@ - - - -O - -O - -N - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E16.svg b/src/assets/blocks/opv/E16.svg deleted file mode 100644 index 473da9fd..00000000 --- a/src/assets/blocks/opv/E16.svg +++ /dev/null @@ -1,18 +0,0 @@ - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E17.svg b/src/assets/blocks/opv/E17.svg deleted file mode 100644 index fad3605d..00000000 --- a/src/assets/blocks/opv/E17.svg +++ /dev/null @@ -1,55 +0,0 @@ - - - -NH - -2 - -S - -O - -O - -OH - -O - -O - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E18.svg b/src/assets/blocks/opv/E18.svg deleted file mode 100644 index f18ea3ac..00000000 --- a/src/assets/blocks/opv/E18.svg +++ /dev/null @@ -1,39 +0,0 @@ - - - -O - -O - -N - -O - - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E19.svg b/src/assets/blocks/opv/E19.svg deleted file mode 100644 index e2989fcb..00000000 --- a/src/assets/blocks/opv/E19.svg +++ /dev/null @@ -1,37 +0,0 @@ - - - -O - -S - -O - -S - -N - -NH - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E2.svg b/src/assets/blocks/opv/E2.svg deleted file mode 100644 index a9522d63..00000000 --- a/src/assets/blocks/opv/E2.svg +++ /dev/null @@ -1,18 +0,0 @@ - - - -n-Dodec - -S - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E20.svg b/src/assets/blocks/opv/E20.svg deleted file mode 100644 index afec7e75..00000000 --- a/src/assets/blocks/opv/E20.svg +++ /dev/null @@ -1,46 +0,0 @@ - - - -O - -H - -N - -N - -+ - -O - -- - -O - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E21.svg b/src/assets/blocks/opv/E21.svg deleted file mode 100644 index 197dfd4e..00000000 --- a/src/assets/blocks/opv/E21.svg +++ /dev/null @@ -1,60 +0,0 @@ - - - -O - -NH - -F - -N - -N - -O - -N - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E22.svg b/src/assets/blocks/opv/E22.svg deleted file mode 100644 index e1aecdb1..00000000 --- a/src/assets/blocks/opv/E22.svg +++ /dev/null @@ -1,49 +0,0 @@ - - - -O - -N - -H - -N - -+ - -O - -O - -- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E23.svg b/src/assets/blocks/opv/E23.svg deleted file mode 100644 index 8aec1114..00000000 --- a/src/assets/blocks/opv/E23.svg +++ /dev/null @@ -1,32 +0,0 @@ - - - -O - -O - -NH - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E24.svg b/src/assets/blocks/opv/E24.svg deleted file mode 100644 index ecb262e0..00000000 --- a/src/assets/blocks/opv/E24.svg +++ /dev/null @@ -1,38 +0,0 @@ - - - -O - -H - -N - -F - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E25.svg b/src/assets/blocks/opv/E25.svg deleted file mode 100644 index 8e8e6486..00000000 --- a/src/assets/blocks/opv/E25.svg +++ /dev/null @@ -1,32 +0,0 @@ - - - -O - -S - -N - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E26.svg b/src/assets/blocks/opv/E26.svg deleted file mode 100644 index f6f8e3c8..00000000 --- a/src/assets/blocks/opv/E26.svg +++ /dev/null @@ -1,53 +0,0 @@ - - - -O - -N - -+ - -O - -- - -N - -N - -O - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E27.svg b/src/assets/blocks/opv/E27.svg deleted file mode 100644 index 143265e7..00000000 --- a/src/assets/blocks/opv/E27.svg +++ /dev/null @@ -1,46 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E28.svg b/src/assets/blocks/opv/E28.svg deleted file mode 100644 index dd5d3494..00000000 --- a/src/assets/blocks/opv/E28.svg +++ /dev/null @@ -1,42 +0,0 @@ - - - -NH - -2 - -O - -O - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E29.svg b/src/assets/blocks/opv/E29.svg deleted file mode 100644 index 8ca0194b..00000000 --- a/src/assets/blocks/opv/E29.svg +++ /dev/null @@ -1,16 +0,0 @@ - - - -S - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E3.svg b/src/assets/blocks/opv/E3.svg deleted file mode 100644 index 912718a5..00000000 --- a/src/assets/blocks/opv/E3.svg +++ /dev/null @@ -1,31 +0,0 @@ - - - -H - -N - -O - -F - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E30.svg b/src/assets/blocks/opv/E30.svg deleted file mode 100644 index 0d123625..00000000 --- a/src/assets/blocks/opv/E30.svg +++ /dev/null @@ -1,34 +0,0 @@ - - - -O - -O - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E31.svg b/src/assets/blocks/opv/E31.svg deleted file mode 100644 index a69b3ac8..00000000 --- a/src/assets/blocks/opv/E31.svg +++ /dev/null @@ -1,48 +0,0 @@ - - - -N - -N - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E32.svg b/src/assets/blocks/opv/E32.svg deleted file mode 100644 index fb3315a6..00000000 --- a/src/assets/blocks/opv/E32.svg +++ /dev/null @@ -1,29 +0,0 @@ - - - -NH - -2 - -N - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E33.svg b/src/assets/blocks/opv/E33.svg deleted file mode 100644 index 3316ce4f..00000000 --- a/src/assets/blocks/opv/E33.svg +++ /dev/null @@ -1,42 +0,0 @@ - - - -O - -O - -N - -H - -O - -HO - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E34.svg b/src/assets/blocks/opv/E34.svg deleted file mode 100644 index 92d93f99..00000000 --- a/src/assets/blocks/opv/E34.svg +++ /dev/null @@ -1,39 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E35.svg b/src/assets/blocks/opv/E35.svg deleted file mode 100644 index 3567e3fc..00000000 --- a/src/assets/blocks/opv/E35.svg +++ /dev/null @@ -1,36 +0,0 @@ - - - -O - -S - -O - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E36.svg b/src/assets/blocks/opv/E36.svg deleted file mode 100644 index f8dc8195..00000000 --- a/src/assets/blocks/opv/E36.svg +++ /dev/null @@ -1,46 +0,0 @@ - - - -N - -S - -O - -O - -O - -F - -F - -F - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E37.svg b/src/assets/blocks/opv/E37.svg deleted file mode 100644 index d33df5bf..00000000 --- a/src/assets/blocks/opv/E37.svg +++ /dev/null @@ -1,30 +0,0 @@ - - - -O - -HO - -O - -F - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E38.svg b/src/assets/blocks/opv/E38.svg deleted file mode 100644 index 85301cb8..00000000 --- a/src/assets/blocks/opv/E38.svg +++ /dev/null @@ -1,38 +0,0 @@ - - - -O - -N - -O - -O - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E39.svg b/src/assets/blocks/opv/E39.svg deleted file mode 100644 index c8f4a79b..00000000 --- a/src/assets/blocks/opv/E39.svg +++ /dev/null @@ -1,29 +0,0 @@ - - - -N - -F - -NH - -2 - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E4.svg b/src/assets/blocks/opv/E4.svg deleted file mode 100644 index 1d1d47f1..00000000 --- a/src/assets/blocks/opv/E4.svg +++ /dev/null @@ -1,18 +0,0 @@ - - - -F - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E40.svg b/src/assets/blocks/opv/E40.svg deleted file mode 100644 index ad15e549..00000000 --- a/src/assets/blocks/opv/E40.svg +++ /dev/null @@ -1,22 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E41.svg b/src/assets/blocks/opv/E41.svg deleted file mode 100644 index 040b8d5e..00000000 --- a/src/assets/blocks/opv/E41.svg +++ /dev/null @@ -1,33 +0,0 @@ - - - -O - -O - -N - -N - -NH - -2 - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E42.svg b/src/assets/blocks/opv/E42.svg deleted file mode 100644 index 5df0f3ad..00000000 --- a/src/assets/blocks/opv/E42.svg +++ /dev/null @@ -1,37 +0,0 @@ - - - -O - -N - -+ - -O - -- - -N - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E43.svg b/src/assets/blocks/opv/E43.svg deleted file mode 100644 index 3453fbbc..00000000 --- a/src/assets/blocks/opv/E43.svg +++ /dev/null @@ -1,27 +0,0 @@ - - - -HN - -S - -HN - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E44.svg b/src/assets/blocks/opv/E44.svg deleted file mode 100644 index 74966161..00000000 --- a/src/assets/blocks/opv/E44.svg +++ /dev/null @@ -1,29 +0,0 @@ - - - -N - -N - -N - -N - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E45.svg b/src/assets/blocks/opv/E45.svg deleted file mode 100644 index be7d772e..00000000 --- a/src/assets/blocks/opv/E45.svg +++ /dev/null @@ -1,29 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E46.svg b/src/assets/blocks/opv/E46.svg deleted file mode 100644 index 52fb3fb2..00000000 --- a/src/assets/blocks/opv/E46.svg +++ /dev/null @@ -1,48 +0,0 @@ - - - -Si - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E47.svg b/src/assets/blocks/opv/E47.svg deleted file mode 100644 index 5a56b6e9..00000000 --- a/src/assets/blocks/opv/E47.svg +++ /dev/null @@ -1,15 +0,0 @@ - - - -O - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E48.svg b/src/assets/blocks/opv/E48.svg deleted file mode 100644 index 6f138cd6..00000000 --- a/src/assets/blocks/opv/E48.svg +++ /dev/null @@ -1,27 +0,0 @@ - - - -NH - -2 - -N - -NH - -2 - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E49.svg b/src/assets/blocks/opv/E49.svg deleted file mode 100644 index c4f7ba1a..00000000 --- a/src/assets/blocks/opv/E49.svg +++ /dev/null @@ -1,38 +0,0 @@ - - - -N - -N - -S - -O - -O - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E5.svg b/src/assets/blocks/opv/E5.svg deleted file mode 100644 index 5e99f129..00000000 --- a/src/assets/blocks/opv/E5.svg +++ /dev/null @@ -1,33 +0,0 @@ - - - -N - -S - -O - -O - -N - -N - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E50.svg b/src/assets/blocks/opv/E50.svg deleted file mode 100644 index b540ab83..00000000 --- a/src/assets/blocks/opv/E50.svg +++ /dev/null @@ -1,25 +0,0 @@ - - - -N - -NH - -2 - -N - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E51.svg b/src/assets/blocks/opv/E51.svg deleted file mode 100644 index b54a7552..00000000 --- a/src/assets/blocks/opv/E51.svg +++ /dev/null @@ -1,31 +0,0 @@ - - - -F - -O - -F - -F - -F - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E52.svg b/src/assets/blocks/opv/E52.svg deleted file mode 100644 index b42e087e..00000000 --- a/src/assets/blocks/opv/E52.svg +++ /dev/null @@ -1,35 +0,0 @@ - - - -OH - -O - -F - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E53.svg b/src/assets/blocks/opv/E53.svg deleted file mode 100644 index 60902a66..00000000 --- a/src/assets/blocks/opv/E53.svg +++ /dev/null @@ -1,33 +0,0 @@ - - - -O - -S - -O - -N - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E54.svg b/src/assets/blocks/opv/E54.svg deleted file mode 100644 index 8dc32e6d..00000000 --- a/src/assets/blocks/opv/E54.svg +++ /dev/null @@ -1,36 +0,0 @@ - - - -NH - -2 - -N - -N - -O - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E55.svg b/src/assets/blocks/opv/E55.svg deleted file mode 100644 index 61d22553..00000000 --- a/src/assets/blocks/opv/E55.svg +++ /dev/null @@ -1,31 +0,0 @@ - - - -N - -F - -F - -F - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E56.svg b/src/assets/blocks/opv/E56.svg deleted file mode 100644 index 709198f7..00000000 --- a/src/assets/blocks/opv/E56.svg +++ /dev/null @@ -1,26 +0,0 @@ - - - -N - -NH - -2 - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E57.svg b/src/assets/blocks/opv/E57.svg deleted file mode 100644 index d6e07f0a..00000000 --- a/src/assets/blocks/opv/E57.svg +++ /dev/null @@ -1,39 +0,0 @@ - - - -O - -N - -+ - -O - -- - -F - -F - -F - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E58.svg b/src/assets/blocks/opv/E58.svg deleted file mode 100644 index 08c6748a..00000000 --- a/src/assets/blocks/opv/E58.svg +++ /dev/null @@ -1,36 +0,0 @@ - - - -O - -N - -+ - -O - -- - -N - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E59.svg b/src/assets/blocks/opv/E59.svg deleted file mode 100644 index 32f35033..00000000 --- a/src/assets/blocks/opv/E59.svg +++ /dev/null @@ -1,29 +0,0 @@ - - - -S - -O - -O - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E6.svg b/src/assets/blocks/opv/E6.svg deleted file mode 100644 index fcf71dc1..00000000 --- a/src/assets/blocks/opv/E6.svg +++ /dev/null @@ -1,42 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - -O - -- - -O - -N - -+ - -O - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E60.svg b/src/assets/blocks/opv/E60.svg deleted file mode 100644 index 59539b71..00000000 --- a/src/assets/blocks/opv/E60.svg +++ /dev/null @@ -1,29 +0,0 @@ - - - -F - -N - -F - -F - -F - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E61.svg b/src/assets/blocks/opv/E61.svg deleted file mode 100644 index e176b4af..00000000 --- a/src/assets/blocks/opv/E61.svg +++ /dev/null @@ -1,34 +0,0 @@ - - - -O - -O - -NH - -2 - -NH - -2 - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E62.svg b/src/assets/blocks/opv/E62.svg deleted file mode 100644 index 509757c3..00000000 --- a/src/assets/blocks/opv/E62.svg +++ /dev/null @@ -1,46 +0,0 @@ - - - -O - -O - -N - -O - -O - -N - -N - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E63.svg b/src/assets/blocks/opv/E63.svg deleted file mode 100644 index dfe1eb61..00000000 --- a/src/assets/blocks/opv/E63.svg +++ /dev/null @@ -1,37 +0,0 @@ - - - -F - -N - -H - - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E64.svg b/src/assets/blocks/opv/E64.svg deleted file mode 100644 index 51d43b44..00000000 --- a/src/assets/blocks/opv/E64.svg +++ /dev/null @@ -1,32 +0,0 @@ - - - -OH - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E65.svg b/src/assets/blocks/opv/E65.svg deleted file mode 100644 index 64ef9caf..00000000 --- a/src/assets/blocks/opv/E65.svg +++ /dev/null @@ -1,32 +0,0 @@ - - - -O - -N - -N - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E66.svg b/src/assets/blocks/opv/E66.svg deleted file mode 100644 index ab224cc6..00000000 --- a/src/assets/blocks/opv/E66.svg +++ /dev/null @@ -1,28 +0,0 @@ - - - -O - -OH - -F - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E67.svg b/src/assets/blocks/opv/E67.svg deleted file mode 100644 index e25ae340..00000000 --- a/src/assets/blocks/opv/E67.svg +++ /dev/null @@ -1,34 +0,0 @@ - - - -NH - -S - -O - -O - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E68.svg b/src/assets/blocks/opv/E68.svg deleted file mode 100644 index e235ddf1..00000000 --- a/src/assets/blocks/opv/E68.svg +++ /dev/null @@ -1,52 +0,0 @@ - - - -O - -N - -+ - -- - -O - -F - -F - -F - -O - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E69.svg b/src/assets/blocks/opv/E69.svg deleted file mode 100644 index c4a8c396..00000000 --- a/src/assets/blocks/opv/E69.svg +++ /dev/null @@ -1,23 +0,0 @@ - - - -N - -S - -N - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E7.svg b/src/assets/blocks/opv/E7.svg deleted file mode 100644 index 415e2775..00000000 --- a/src/assets/blocks/opv/E7.svg +++ /dev/null @@ -1,30 +0,0 @@ - - - -N - -N - -N - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E70.svg b/src/assets/blocks/opv/E70.svg deleted file mode 100644 index d6e2a02b..00000000 --- a/src/assets/blocks/opv/E70.svg +++ /dev/null @@ -1,34 +0,0 @@ - - - -H - -N - -O - -O - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E71.svg b/src/assets/blocks/opv/E71.svg deleted file mode 100644 index 08c192cf..00000000 --- a/src/assets/blocks/opv/E71.svg +++ /dev/null @@ -1,34 +0,0 @@ - - - -O - -O - -N - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E72.svg b/src/assets/blocks/opv/E72.svg deleted file mode 100644 index 86a392bc..00000000 --- a/src/assets/blocks/opv/E72.svg +++ /dev/null @@ -1,36 +0,0 @@ - - - -O - -OH - -S - -N - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E73.svg b/src/assets/blocks/opv/E73.svg deleted file mode 100644 index 6d068356..00000000 --- a/src/assets/blocks/opv/E73.svg +++ /dev/null @@ -1,18 +0,0 @@ - - - -n-Oct - -S - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E74.svg b/src/assets/blocks/opv/E74.svg deleted file mode 100644 index c16b96e3..00000000 --- a/src/assets/blocks/opv/E74.svg +++ /dev/null @@ -1,46 +0,0 @@ - - - -O - -O - -N - -O - -O - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E75.svg b/src/assets/blocks/opv/E75.svg deleted file mode 100644 index a518a267..00000000 --- a/src/assets/blocks/opv/E75.svg +++ /dev/null @@ -1,37 +0,0 @@ - - - -H - -N - -S - -O - -O - -O - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E76.svg b/src/assets/blocks/opv/E76.svg deleted file mode 100644 index 0df914ad..00000000 --- a/src/assets/blocks/opv/E76.svg +++ /dev/null @@ -1,23 +0,0 @@ - - - -S - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E77.svg b/src/assets/blocks/opv/E77.svg deleted file mode 100644 index 4e52d081..00000000 --- a/src/assets/blocks/opv/E77.svg +++ /dev/null @@ -1,51 +0,0 @@ - - - -N - -O - -HN - -O - -O - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E78.svg b/src/assets/blocks/opv/E78.svg deleted file mode 100644 index b0b1e751..00000000 --- a/src/assets/blocks/opv/E78.svg +++ /dev/null @@ -1,22 +0,0 @@ - - - -NH - -2 - -HN - -N - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E79.svg b/src/assets/blocks/opv/E79.svg deleted file mode 100644 index d5abe05f..00000000 --- a/src/assets/blocks/opv/E79.svg +++ /dev/null @@ -1,36 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E8.svg b/src/assets/blocks/opv/E8.svg deleted file mode 100644 index 9ccf462c..00000000 --- a/src/assets/blocks/opv/E8.svg +++ /dev/null @@ -1,43 +0,0 @@ - - - -O - -O - -NH - -2 - -N - -+ - -O - -O - -- - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E80.svg b/src/assets/blocks/opv/E80.svg deleted file mode 100644 index 9b58bad8..00000000 --- a/src/assets/blocks/opv/E80.svg +++ /dev/null @@ -1,36 +0,0 @@ - - - -O - -O - -N - -N - -S - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E81.svg b/src/assets/blocks/opv/E81.svg deleted file mode 100644 index 90cc8e86..00000000 --- a/src/assets/blocks/opv/E81.svg +++ /dev/null @@ -1,21 +0,0 @@ - - - -OH - -HO - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E82.svg b/src/assets/blocks/opv/E82.svg deleted file mode 100644 index 93e40ae2..00000000 --- a/src/assets/blocks/opv/E82.svg +++ /dev/null @@ -1,35 +0,0 @@ - - - -N - -F - -N - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E83.svg b/src/assets/blocks/opv/E83.svg deleted file mode 100644 index c5594bf5..00000000 --- a/src/assets/blocks/opv/E83.svg +++ /dev/null @@ -1,38 +0,0 @@ - - - -N - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E84.svg b/src/assets/blocks/opv/E84.svg deleted file mode 100644 index ca6aa641..00000000 --- a/src/assets/blocks/opv/E84.svg +++ /dev/null @@ -1,33 +0,0 @@ - - - -H - -N - -O - -O - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E85.svg b/src/assets/blocks/opv/E85.svg deleted file mode 100644 index e87843ed..00000000 --- a/src/assets/blocks/opv/E85.svg +++ /dev/null @@ -1,35 +0,0 @@ - - - -O - -O - -N - -O - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E86.svg b/src/assets/blocks/opv/E86.svg deleted file mode 100644 index a0767373..00000000 --- a/src/assets/blocks/opv/E86.svg +++ /dev/null @@ -1,29 +0,0 @@ - - - -O - -O - -O - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E87.svg b/src/assets/blocks/opv/E87.svg deleted file mode 100644 index b1e75daf..00000000 --- a/src/assets/blocks/opv/E87.svg +++ /dev/null @@ -1,19 +0,0 @@ - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E88.svg b/src/assets/blocks/opv/E88.svg deleted file mode 100644 index d866dd20..00000000 --- a/src/assets/blocks/opv/E88.svg +++ /dev/null @@ -1,28 +0,0 @@ - - - -O - -N - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E89.svg b/src/assets/blocks/opv/E89.svg deleted file mode 100644 index 0f521545..00000000 --- a/src/assets/blocks/opv/E89.svg +++ /dev/null @@ -1,18 +0,0 @@ - - - -n-Non - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E9.svg b/src/assets/blocks/opv/E9.svg deleted file mode 100644 index 71ef0eea..00000000 --- a/src/assets/blocks/opv/E9.svg +++ /dev/null @@ -1,40 +0,0 @@ - - - -F - -S - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E90.svg b/src/assets/blocks/opv/E90.svg deleted file mode 100644 index 58554cee..00000000 --- a/src/assets/blocks/opv/E90.svg +++ /dev/null @@ -1,29 +0,0 @@ - - - -O - -O - -O - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E91.svg b/src/assets/blocks/opv/E91.svg deleted file mode 100644 index b60efd7b..00000000 --- a/src/assets/blocks/opv/E91.svg +++ /dev/null @@ -1,33 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E92.svg b/src/assets/blocks/opv/E92.svg deleted file mode 100644 index 498329d6..00000000 --- a/src/assets/blocks/opv/E92.svg +++ /dev/null @@ -1,31 +0,0 @@ - - - -O - -O - -O - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E93.svg b/src/assets/blocks/opv/E93.svg deleted file mode 100644 index 75f555e9..00000000 --- a/src/assets/blocks/opv/E93.svg +++ /dev/null @@ -1,32 +0,0 @@ - - - -OH - -F - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E94.svg b/src/assets/blocks/opv/E94.svg deleted file mode 100644 index 372ae3d3..00000000 --- a/src/assets/blocks/opv/E94.svg +++ /dev/null @@ -1,50 +0,0 @@ - - - -O - -O - -H - -N - -N - -H - -S - -O - -O - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E95.svg b/src/assets/blocks/opv/E95.svg deleted file mode 100644 index 64ff2684..00000000 --- a/src/assets/blocks/opv/E95.svg +++ /dev/null @@ -1,39 +0,0 @@ - - - -F - -F - -F - -O - - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E96.svg b/src/assets/blocks/opv/E96.svg deleted file mode 100644 index b2221727..00000000 --- a/src/assets/blocks/opv/E96.svg +++ /dev/null @@ -1,36 +0,0 @@ - - - -O - -O - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E97.svg b/src/assets/blocks/opv/E97.svg deleted file mode 100644 index 78be407c..00000000 --- a/src/assets/blocks/opv/E97.svg +++ /dev/null @@ -1,43 +0,0 @@ - - - -N - -H - -O - -N - -+ - -O - -O - -- - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E98.svg b/src/assets/blocks/opv/E98.svg deleted file mode 100644 index 81f0e9f9..00000000 --- a/src/assets/blocks/opv/E98.svg +++ /dev/null @@ -1,25 +0,0 @@ - - - -NH - -2 - -O - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/E99.svg b/src/assets/blocks/opv/E99.svg deleted file mode 100644 index af0fb772..00000000 --- a/src/assets/blocks/opv/E99.svg +++ /dev/null @@ -1,28 +0,0 @@ - - - -O - -O - -OH - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/M1.svg b/src/assets/blocks/opv/M1.svg deleted file mode 100644 index da0266b3..00000000 --- a/src/assets/blocks/opv/M1.svg +++ /dev/null @@ -1,24 +0,0 @@ - - - -S - - - - - - - - - -S - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/M2.svg b/src/assets/blocks/opv/M2.svg deleted file mode 100644 index 85ba6ff6..00000000 --- a/src/assets/blocks/opv/M2.svg +++ /dev/null @@ -1,24 +0,0 @@ - - - -O - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/M3.svg b/src/assets/blocks/opv/M3.svg deleted file mode 100644 index 9d86dd9b..00000000 --- a/src/assets/blocks/opv/M3.svg +++ /dev/null @@ -1,17 +0,0 @@ - - - -S - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/M4.svg b/src/assets/blocks/opv/M4.svg deleted file mode 100644 index 79eb65e4..00000000 --- a/src/assets/blocks/opv/M4.svg +++ /dev/null @@ -1,17 +0,0 @@ - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/M5.svg b/src/assets/blocks/opv/M5.svg deleted file mode 100644 index 0a24bf9d..00000000 --- a/src/assets/blocks/opv/M5.svg +++ /dev/null @@ -1,17 +0,0 @@ - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/M6.svg b/src/assets/blocks/opv/M6.svg deleted file mode 100644 index 564e32a1..00000000 --- a/src/assets/blocks/opv/M6.svg +++ /dev/null @@ -1,17 +0,0 @@ - - - -Se - - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/M7.svg b/src/assets/blocks/opv/M7.svg deleted file mode 100644 index 7651a7d9..00000000 --- a/src/assets/blocks/opv/M7.svg +++ /dev/null @@ -1,27 +0,0 @@ - - - -S - - - - - - - - - - -S - - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/S1.svg b/src/assets/blocks/opv/S1.svg deleted file mode 100644 index 8e3126b8..00000000 --- a/src/assets/blocks/opv/S1.svg +++ /dev/null @@ -1,15 +0,0 @@ - - - -S - - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/S2.svg b/src/assets/blocks/opv/S2.svg deleted file mode 100644 index 1ab03976..00000000 --- a/src/assets/blocks/opv/S2.svg +++ /dev/null @@ -1,25 +0,0 @@ - - - -S - - - - - - - - - - -S - - - - - - - - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/S3.svg b/src/assets/blocks/opv/S3.svg deleted file mode 100644 index 1bf242d3..00000000 --- a/src/assets/blocks/opv/S3.svg +++ /dev/null @@ -1,51 +0,0 @@ - - - -S - - - - - - - - - - - - - - - - -S - - - - - - -O - - -O - - - - -Et - - - - - -n-Hex - - -Et - - -n-Hex - - - \ No newline at end of file diff --git a/src/assets/blocks/opv/block_set.json b/src/assets/blocks/opv/block_set.json new file mode 100644 index 00000000..a876a887 --- /dev/null +++ b/src/assets/blocks/opv/block_set.json @@ -0,0 +1,55 @@ +{ + "id": "OPV_20230504", + "moleculeSize": 3, + "labelProperty": { + "key": "chemicalFormula", + "label": "Chemical Formula", + "displayStrategy": "chemicalFormula" + }, + "primaryProperty": { + "key": "SO_mean", + "label": "Mean Predicted SO", + "displayStrategy": "default" + }, + "functionalProperties": [ + { + "key": "SO_mean", + "label": "Mean Predicted SO", + "displayStrategy": "default" + }, + { + "key": "T80_mean", + "label": "Mean Predicted T80", + "displayStrategy": "default" + } + ], + "firstTierProperties": [ + { + "key": "chemicalFormula", + "label": "Chemical Formula", + "displayStrategy": "chemicalFormula" + }, + { + "key": "SO_mean", + "label": "Mean Predicted SO", + "displayStrategy": "default" + }, + { + "key": "T80_mean", + "label": "Mean Predicted T80", + "displayStrategy": "default" + } + ], + "secondTierProperties": [ + { + "key": "smiles", + "label": "SMILES", + "displayStrategy": "default" + }, + { + "key": "molecularWeight", + "label": "Molecular Weight", + "displayStrategy": "default" + } + ] +} diff --git a/src/assets/blocks/opv/blocks.json b/src/assets/blocks/opv/blocks.json deleted file mode 100644 index f1389e99..00000000 --- a/src/assets/blocks/opv/blocks.json +++ /dev/null @@ -1,1267 +0,0 @@ -{ - "id": "OPV_20230504", - "moleculeSize": 3, - "labelProperty": { - "key": "chemicalFormula", - "label": "Chemical Formula", - "displayStrategy": "chemicalFormula" - }, - "primaryProperty": { - "key": "SO_mean", - "label": "Mean Predicted SO", - "displayStrategy": "default" - }, - "functionalProperties": [ - { - "key": "SO_mean", - "label": "Mean Predicted SO", - "displayStrategy": "default" - }, - { - "key": "T80_mean", - "label": "Mean Predicted T80", - "displayStrategy": "default" - } - ], - "firstTierProperties": [ - { - "key": "chemicalFormula", - "label": "Chemical Formula", - "displayStrategy": "chemicalFormula" - }, - { - "key": "SO_mean", - "label": "Mean Predicted SO", - "displayStrategy": "default" - }, - { - "key": "T80_mean", - "label": "Mean Predicted T80", - "displayStrategy": "default" - } - ], - "secondTierProperties": [ - { - "key": "smiles", - "label": "SMILES", - "displayStrategy": "default" - }, - { - "key": "molecularWeight", - "label": "Molecular Weight", - "displayStrategy": "default" - } - ], - "blocks": [ - { - "index": 0, - "id": 1, - "label": "", - "svgUrl": "assets/blocks/opv/S1.svg", - "properties": { - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1 - } - }, - { - "index": 0, - "id": 2, - "label": "", - "svgUrl": "assets/blocks/opv/S2.svg", - "properties": { - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3 - } - }, - { - "index": 0, - "id": 3, - "label": "", - "svgUrl": "assets/blocks/opv/S3.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 1, - "id": 1, - "label": "", - "svgUrl": "assets/blocks/opv/M1.svg", - "properties": { - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1 - } - }, - { - "index": 1, - "id": 2, - "label": "", - "svgUrl": "assets/blocks/opv/M2.svg", - "properties": { - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1 - } - }, - { - "index": 1, - "id": 3, - "label": "", - "svgUrl": "assets/blocks/opv/M3.svg", - "properties": { - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1 - } - }, - { - "index": 1, - "id": 4, - "label": "", - "svgUrl": "assets/blocks/opv/M4.svg", - "properties": { - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1 - } - }, - { - "index": 1, - "id": 5, - "label": "", - "svgUrl": "assets/blocks/opv/M5.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 1, - "id": 6, - "label": "", - "svgUrl": "assets/blocks/opv/M6.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 1, - "id": 7, - "label": "", - "svgUrl": "assets/blocks/opv/M7.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 1, - "label": "", - "svgUrl": "assets/blocks/opv/E1.svg", - "properties": { - "chemicalFormula": "C16H27S", - "smiles": "CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 251.5 - } - }, - { - "index": 2, - "id": 2, - "label": "", - "svgUrl": "assets/blocks/opv/E2.svg", - "properties": { - "chemicalFormula": "C11H16N3", - "smiles": "CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 190.3 - } - }, - { - "index": 2, - "id": 3, - "label": "", - "svgUrl": "assets/blocks/opv/E3.svg", - "properties": { - "chemicalFormula": "C15H18NO3", - "smiles": "CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 260.3 - } - }, - { - "index": 2, - "id": 4, - "label": "", - "svgUrl": "assets/blocks/opv/E4.svg", - "properties": { - "chemicalFormula": "C11H10NO2", - "smiles": "CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 188.2 - } - }, - { - "index": 2, - "id": 5, - "label": "", - "svgUrl": "assets/blocks/opv/E5.svg", - "properties": { - "chemicalFormula": "C24H15", - "smiles": "C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 303.4 - } - }, - { - "index": 2, - "id": 6, - "label": "", - "svgUrl": "assets/blocks/opv/E6.svg", - "properties": { - "chemicalFormula": "C20H17O2", - "smiles": "C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 289.4 - } - }, - { - "index": 2, - "id": 7, - "label": "", - "svgUrl": "assets/blocks/opv/E7.svg", - "properties": { - "chemicalFormula": "C11H10NOS", - "smiles": "COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 204.3 - } - }, - { - "index": 2, - "id": 8, - "label": "", - "svgUrl": "assets/blocks/opv/E8.svg", - "properties": { - "chemicalFormula": "C12H14NO2", - "smiles": "CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 216.3 - } - }, - { - "index": 2, - "id": 9, - "label": "", - "svgUrl": "assets/blocks/opv/E9.svg", - "properties": { - "chemicalFormula": "C18H22NO4", - "smiles": "CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 316.4 - } - }, - { - "index": 2, - "id": 10, - "label": "", - "svgUrl": "assets/blocks/opv/E10.svg", - "properties": { - "chemicalFormula": "C20H25", - "smiles": "CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 265.4 - } - }, - { - "index": 2, - "id": 11, - "label": "", - "svgUrl": "assets/blocks/opv/E11.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 12, - "label": "", - "svgUrl": "assets/blocks/opv/E12.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 13, - "label": "", - "svgUrl": "assets/blocks/opv/E13.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 14, - "label": "", - "svgUrl": "assets/blocks/opv/E14.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 15, - "label": "", - "svgUrl": "assets/blocks/opv/E15.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 16, - "label": "", - "svgUrl": "assets/blocks/opv/E16.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 17, - "label": "", - "svgUrl": "assets/blocks/opv/E17.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 18, - "label": "", - "svgUrl": "assets/blocks/opv/E18.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 19, - "label": "", - "svgUrl": "assets/blocks/opv/E19.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 20, - "label": "", - "svgUrl": "assets/blocks/opv/E20.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 21, - "label": "", - "svgUrl": "assets/blocks/opv/E21.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 22, - "label": "", - "svgUrl": "assets/blocks/opv/E22.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 23, - "label": "", - "svgUrl": "assets/blocks/opv/E23.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 24, - "label": "", - "svgUrl": "assets/blocks/opv/E24.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 25, - "label": "", - "svgUrl": "assets/blocks/opv/E25.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 26, - "label": "", - "svgUrl": "assets/blocks/opv/E26.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 27, - "label": "", - "svgUrl": "assets/blocks/opv/E27.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 28, - "label": "", - "svgUrl": "assets/blocks/opv/E28.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 29, - "label": "", - "svgUrl": "assets/blocks/opv/E29.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 30, - "label": "", - "svgUrl": "assets/blocks/opv/E30.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 31, - "label": "", - "svgUrl": "assets/blocks/opv/E31.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 32, - "label": "", - "svgUrl": "assets/blocks/opv/E32.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 33, - "label": "", - "svgUrl": "assets/blocks/opv/E33.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 34, - "label": "", - "svgUrl": "assets/blocks/opv/E34.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 35, - "label": "", - "svgUrl": "assets/blocks/opv/E35.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 36, - "label": "", - "svgUrl": "assets/blocks/opv/E36.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 37, - "label": "", - "svgUrl": "assets/blocks/opv/E37.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 38, - "label": "", - "svgUrl": "assets/blocks/opv/E38.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 39, - "label": "", - "svgUrl": "assets/blocks/opv/E39.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 40, - "label": "", - "svgUrl": "assets/blocks/opv/E40.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 41, - "label": "", - "svgUrl": "assets/blocks/opv/E41.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 42, - "label": "", - "svgUrl": "assets/blocks/opv/E42.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 43, - "label": "", - "svgUrl": "assets/blocks/opv/E43.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 44, - "label": "", - "svgUrl": "assets/blocks/opv/E44.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 45, - "label": "", - "svgUrl": "assets/blocks/opv/E45.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 46, - "label": "", - "svgUrl": "assets/blocks/opv/E46.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 47, - "label": "", - "svgUrl": "assets/blocks/opv/E47.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 48, - "label": "", - "svgUrl": "assets/blocks/opv/E48.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 49, - "label": "", - "svgUrl": "assets/blocks/opv/E49.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 50, - "label": "", - "svgUrl": "assets/blocks/opv/E50.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 51, - "label": "", - "svgUrl": "assets/blocks/opv/E51.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 52, - "label": "", - "svgUrl": "assets/blocks/opv/E52.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 53, - "label": "", - "svgUrl": "assets/blocks/opv/E53.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 54, - "label": "", - "svgUrl": "assets/blocks/opv/E54.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 55, - "label": "", - "svgUrl": "assets/blocks/opv/E55.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 56, - "label": "", - "svgUrl": "assets/blocks/opv/E56.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 57, - "label": "", - "svgUrl": "assets/blocks/opv/E57.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 58, - "label": "", - "svgUrl": "assets/blocks/opv/E58.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 59, - "label": "", - "svgUrl": "assets/blocks/opv/E59.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 60, - "label": "", - "svgUrl": "assets/blocks/opv/E60.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 61, - "label": "", - "svgUrl": "assets/blocks/opv/E61.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 62, - "label": "", - "svgUrl": "assets/blocks/opv/E62.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 63, - "label": "", - "svgUrl": "assets/blocks/opv/E63.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 64, - "label": "", - "svgUrl": "assets/blocks/opv/E64.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 65, - "label": "", - "svgUrl": "assets/blocks/opv/E65.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 66, - "label": "", - "svgUrl": "assets/blocks/opv/E66.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 67, - "label": "", - "svgUrl": "assets/blocks/opv/E67.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 68, - "label": "", - "svgUrl": "assets/blocks/opv/E68.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 69, - "label": "", - "svgUrl": "assets/blocks/opv/E69.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 70, - "label": "", - "svgUrl": "assets/blocks/opv/E70.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 71, - "label": "", - "svgUrl": "assets/blocks/opv/E71.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 72, - "label": "", - "svgUrl": "assets/blocks/opv/E72.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 73, - "label": "", - "svgUrl": "assets/blocks/opv/E73.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 74, - "label": "", - "svgUrl": "assets/blocks/opv/E74.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 75, - "label": "", - "svgUrl": "assets/blocks/opv/E75.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 76, - "label": "", - "svgUrl": "assets/blocks/opv/E76.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 77, - "label": "", - "svgUrl": "assets/blocks/opv/E77.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 78, - "label": "", - "svgUrl": "assets/blocks/opv/E78.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 79, - "label": "", - "svgUrl": "assets/blocks/opv/E79.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 80, - "label": "", - "svgUrl": "assets/blocks/opv/E80.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 81, - "label": "", - "svgUrl": "assets/blocks/opv/E81.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 82, - "label": "", - "svgUrl": "assets/blocks/opv/E82.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 83, - "label": "", - "svgUrl": "assets/blocks/opv/E83.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 84, - "label": "", - "svgUrl": "assets/blocks/opv/E84.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 85, - "label": "", - "svgUrl": "assets/blocks/opv/E85.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 86, - "label": "", - "svgUrl": "assets/blocks/opv/E86.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 87, - "label": "", - "svgUrl": "assets/blocks/opv/E87.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 88, - "label": "", - "svgUrl": "assets/blocks/opv/E88.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 89, - "label": "", - "svgUrl": "assets/blocks/opv/E89.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 90, - "label": "", - "svgUrl": "assets/blocks/opv/E90.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 91, - "label": "", - "svgUrl": "assets/blocks/opv/E91.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 92, - "label": "", - "svgUrl": "assets/blocks/opv/E92.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 93, - "label": "", - "svgUrl": "assets/blocks/opv/E93.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 94, - "label": "", - "svgUrl": "assets/blocks/opv/E94.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 95, - "label": "", - "svgUrl": "assets/blocks/opv/E95.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 96, - "label": "", - "svgUrl": "assets/blocks/opv/E96.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 97, - "label": "", - "svgUrl": "assets/blocks/opv/E97.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 98, - "label": "", - "svgUrl": "assets/blocks/opv/E98.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 99, - "label": "", - "svgUrl": "assets/blocks/opv/E99.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - }, - { - "index": 2, - "id": 100, - "label": "", - "svgUrl": "assets/blocks/opv/E100.svg", - "properties": { - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0 - } - } - ] -} \ No newline at end of file diff --git a/src/assets/blocks/opv/data.json b/src/assets/blocks/opv/data.json index f07ee810..85dd1867 100644 --- a/src/assets/blocks/opv/data.json +++ b/src/assets/blocks/opv/data.json @@ -61,21 +61,21 @@ { "index": 0, "id": 1, - "svgUrl": "assets/blocks/opv/S1.svg", + "svgUrl": "assets/blocks/opv/block_svg/S1.svg", "width": 92, "height": 58 }, { "index": 0, "id": 2, - "svgUrl": "assets/blocks/opv/S2.svg", + "svgUrl": "assets/blocks/opv/block_svg/S2.svg", "width": 166, "height": 69 }, { "index": 0, "id": 3, - "svgUrl": "assets/blocks/opv/S3.svg", + "svgUrl": "assets/blocks/opv/block_svg/S3.svg", "width": 241, "height": 250 } @@ -84,49 +84,49 @@ { "index": 1, "id": 1, - "svgUrl": "assets/blocks/opv/M1.svg", + "svgUrl": "assets/blocks/opv/block_svg/M1.svg", "width": 183, "height": 77 }, { "index": 1, "id": 2, - "svgUrl": "assets/blocks/opv/M2.svg", + "svgUrl": "assets/blocks/opv/block_svg/M2.svg", "width": 181, "height": 77 }, { "index": 1, "id": 3, - "svgUrl": "assets/blocks/opv/M3.svg", + "svgUrl": "assets/blocks/opv/block_svg/M3.svg", "width": 137, "height": 58 }, { "index": 1, "id": 4, - "svgUrl": "assets/blocks/opv/M4.svg", + "svgUrl": "assets/blocks/opv/block_svg/M4.svg", "width": 139, "height": 95 }, { "index": 1, "id": 5, - "svgUrl": "assets/blocks/opv/M5.svg", + "svgUrl": "assets/blocks/opv/block_svg/M5.svg", "width": 136, "height": 80 }, { "index": 1, "id": 6, - "svgUrl": "assets/blocks/opv/M6.svg", + "svgUrl": "assets/blocks/opv/block_svg/M6.svg", "width": 139, "height": 58 }, { "index": 1, "id": 7, - "svgUrl": "assets/blocks/opv/M7.svg", + "svgUrl": "assets/blocks/opv/block_svg/M7.svg", "width": 219, "height": 69 } @@ -135,700 +135,700 @@ { "index": 2, "id": 1, - "svgUrl": "assets/blocks/opv/E1.svg", + "svgUrl": "assets/blocks/opv/block_svg/E1.svg", "width": 227, "height": 128 }, { "index": 2, "id": 2, - "svgUrl": "assets/blocks/opv/E2.svg", + "svgUrl": "assets/blocks/opv/block_svg/E2.svg", "width": 129, "height": 91 }, { "index": 2, "id": 3, - "svgUrl": "assets/blocks/opv/E3.svg", + "svgUrl": "assets/blocks/opv/block_svg/E3.svg", "width": 218, "height": 113 }, { "index": 2, "id": 4, - "svgUrl": "assets/blocks/opv/E4.svg", + "svgUrl": "assets/blocks/opv/block_svg/E4.svg", "width": 134, "height": 79 }, { "index": 2, "id": 5, - "svgUrl": "assets/blocks/opv/E5.svg", + "svgUrl": "assets/blocks/opv/block_svg/E5.svg", "width": 169, "height": 105 }, { "index": 2, "id": 6, - "svgUrl": "assets/blocks/opv/E6.svg", + "svgUrl": "assets/blocks/opv/block_svg/E6.svg", "width": 118, "height": 218 }, { "index": 2, "id": 7, - "svgUrl": "assets/blocks/opv/E7.svg", + "svgUrl": "assets/blocks/opv/block_svg/E7.svg", "width": 194, "height": 120 }, { "index": 2, "id": 8, - "svgUrl": "assets/blocks/opv/E8.svg", + "svgUrl": "assets/blocks/opv/block_svg/E8.svg", "width": 157, "height": 175 }, { "index": 2, "id": 9, - "svgUrl": "assets/blocks/opv/E9.svg", + "svgUrl": "assets/blocks/opv/block_svg/E9.svg", "width": 320, "height": 81 }, { "index": 2, "id": 10, - "svgUrl": "assets/blocks/opv/E10.svg", + "svgUrl": "assets/blocks/opv/block_svg/E10.svg", "width": 199, "height": 154 }, { "index": 2, "id": 11, - "svgUrl": "assets/blocks/opv/E11.svg", + "svgUrl": "assets/blocks/opv/block_svg/E11.svg", "width": 208, "height": 122 }, { "index": 2, "id": 12, - "svgUrl": "assets/blocks/opv/E12.svg", + "svgUrl": "assets/blocks/opv/block_svg/E12.svg", "width": 198, "height": 279 }, { "index": 2, "id": 13, - "svgUrl": "assets/blocks/opv/E13.svg", + "svgUrl": "assets/blocks/opv/block_svg/E13.svg", "width": 166, "height": 114 }, { "index": 2, "id": 14, - "svgUrl": "assets/blocks/opv/E14.svg", + "svgUrl": "assets/blocks/opv/block_svg/E14.svg", "width": 180, "height": 107 }, { "index": 2, "id": 15, - "svgUrl": "assets/blocks/opv/E15.svg", + "svgUrl": "assets/blocks/opv/block_svg/E15.svg", "width": 229, "height": 144 }, { "index": 2, "id": 16, - "svgUrl": "assets/blocks/opv/E16.svg", + "svgUrl": "assets/blocks/opv/block_svg/E16.svg", "width": 120, "height": 79 }, { "index": 2, "id": 17, - "svgUrl": "assets/blocks/opv/E17.svg", + "svgUrl": "assets/blocks/opv/block_svg/E17.svg", "width": 161, "height": 215 }, { "index": 2, "id": 18, - "svgUrl": "assets/blocks/opv/E18.svg", + "svgUrl": "assets/blocks/opv/block_svg/E18.svg", "width": 216, "height": 158 }, { "index": 2, "id": 19, - "svgUrl": "assets/blocks/opv/E19.svg", + "svgUrl": "assets/blocks/opv/block_svg/E19.svg", "width": 219, "height": 112 }, { "index": 2, "id": 20, - "svgUrl": "assets/blocks/opv/E20.svg", + "svgUrl": "assets/blocks/opv/block_svg/E20.svg", "width": 242, "height": 123 }, { "index": 2, "id": 21, - "svgUrl": "assets/blocks/opv/E21.svg", + "svgUrl": "assets/blocks/opv/block_svg/E21.svg", "width": 341, "height": 210 }, { "index": 2, "id": 22, - "svgUrl": "assets/blocks/opv/E22.svg", + "svgUrl": "assets/blocks/opv/block_svg/E22.svg", "width": 302, "height": 150 }, { "index": 2, "id": 23, - "svgUrl": "assets/blocks/opv/E23.svg", + "svgUrl": "assets/blocks/opv/block_svg/E23.svg", "width": 121, "height": 194 }, { "index": 2, "id": 24, - "svgUrl": "assets/blocks/opv/E24.svg", + "svgUrl": "assets/blocks/opv/block_svg/E24.svg", "width": 219, "height": 122 }, { "index": 2, "id": 25, - "svgUrl": "assets/blocks/opv/E25.svg", + "svgUrl": "assets/blocks/opv/block_svg/E25.svg", "width": 204, "height": 113 }, { "index": 2, "id": 26, - "svgUrl": "assets/blocks/opv/E26.svg", + "svgUrl": "assets/blocks/opv/block_svg/E26.svg", "width": 329, "height": 106 }, { "index": 2, "id": 27, - "svgUrl": "assets/blocks/opv/E27.svg", + "svgUrl": "assets/blocks/opv/block_svg/E27.svg", "width": 170, "height": 193 }, { "index": 2, "id": 28, - "svgUrl": "assets/blocks/opv/E28.svg", + "svgUrl": "assets/blocks/opv/block_svg/E28.svg", "width": 157, "height": 178 }, { "index": 2, "id": 29, - "svgUrl": "assets/blocks/opv/E29.svg", + "svgUrl": "assets/blocks/opv/block_svg/E29.svg", "width": 123, "height": 58 }, { "index": 2, "id": 30, - "svgUrl": "assets/blocks/opv/E30.svg", + "svgUrl": "assets/blocks/opv/block_svg/E30.svg", "width": 193, "height": 236 }, { "index": 2, "id": 31, - "svgUrl": "assets/blocks/opv/E31.svg", + "svgUrl": "assets/blocks/opv/block_svg/E31.svg", "width": 204, "height": 179 }, { "index": 2, "id": 32, - "svgUrl": "assets/blocks/opv/E32.svg", + "svgUrl": "assets/blocks/opv/block_svg/E32.svg", "width": 131, "height": 143 }, { "index": 2, "id": 33, - "svgUrl": "assets/blocks/opv/E33.svg", + "svgUrl": "assets/blocks/opv/block_svg/E33.svg", "width": 244, "height": 158 }, { "index": 2, "id": 34, - "svgUrl": "assets/blocks/opv/E34.svg", + "svgUrl": "assets/blocks/opv/block_svg/E34.svg", "width": 167, "height": 150 }, { "index": 2, "id": 35, - "svgUrl": "assets/blocks/opv/E35.svg", + "svgUrl": "assets/blocks/opv/block_svg/E35.svg", "width": 192, "height": 136 }, { "index": 2, "id": 36, - "svgUrl": "assets/blocks/opv/E36.svg", + "svgUrl": "assets/blocks/opv/block_svg/E36.svg", "width": 243, "height": 137 }, { "index": 2, "id": 37, - "svgUrl": "assets/blocks/opv/E37.svg", + "svgUrl": "assets/blocks/opv/block_svg/E37.svg", "width": 215, "height": 115 }, { "index": 2, "id": 38, - "svgUrl": "assets/blocks/opv/E38.svg", + "svgUrl": "assets/blocks/opv/block_svg/E38.svg", "width": 155, "height": 213 }, { "index": 2, "id": 39, - "svgUrl": "assets/blocks/opv/E39.svg", + "svgUrl": "assets/blocks/opv/block_svg/E39.svg", "width": 156, "height": 117 }, { "index": 2, "id": 40, - "svgUrl": "assets/blocks/opv/E40.svg", + "svgUrl": "assets/blocks/opv/block_svg/E40.svg", "width": 143, "height": 76 }, { "index": 2, "id": 41, - "svgUrl": "assets/blocks/opv/E41.svg", + "svgUrl": "assets/blocks/opv/block_svg/E41.svg", "width": 170, "height": 111 }, { "index": 2, "id": 42, - "svgUrl": "assets/blocks/opv/E42.svg", + "svgUrl": "assets/blocks/opv/block_svg/E42.svg", "width": 198, "height": 134 }, { "index": 2, "id": 43, - "svgUrl": "assets/blocks/opv/E43.svg", + "svgUrl": "assets/blocks/opv/block_svg/E43.svg", "width": 127, "height": 151 }, { "index": 2, "id": 44, - "svgUrl": "assets/blocks/opv/E44.svg", + "svgUrl": "assets/blocks/opv/block_svg/E44.svg", "width": 128, "height": 130 }, { "index": 2, "id": 45, - "svgUrl": "assets/blocks/opv/E45.svg", + "svgUrl": "assets/blocks/opv/block_svg/E45.svg", "width": 197, "height": 77 }, { "index": 2, "id": 46, - "svgUrl": "assets/blocks/opv/E46.svg", + "svgUrl": "assets/blocks/opv/block_svg/E46.svg", "width": 191, "height": 179 }, { "index": 2, "id": 47, - "svgUrl": "assets/blocks/opv/E47.svg", + "svgUrl": "assets/blocks/opv/block_svg/E47.svg", "width": 98, "height": 58 }, { "index": 2, "id": 48, - "svgUrl": "assets/blocks/opv/E48.svg", + "svgUrl": "assets/blocks/opv/block_svg/E48.svg", "width": 156, "height": 90 }, { "index": 2, "id": 49, - "svgUrl": "assets/blocks/opv/E49.svg", + "svgUrl": "assets/blocks/opv/block_svg/E49.svg", "width": 221, "height": 137 }, { "index": 2, "id": 50, - "svgUrl": "assets/blocks/opv/E50.svg", + "svgUrl": "assets/blocks/opv/block_svg/E50.svg", "width": 156, "height": 88 }, { "index": 2, "id": 51, - "svgUrl": "assets/blocks/opv/E51.svg", + "svgUrl": "assets/blocks/opv/block_svg/E51.svg", "width": 184, "height": 85 }, { "index": 2, "id": 52, - "svgUrl": "assets/blocks/opv/E52.svg", + "svgUrl": "assets/blocks/opv/block_svg/E52.svg", "width": 221, "height": 143 }, { "index": 2, "id": 53, - "svgUrl": "assets/blocks/opv/E53.svg", + "svgUrl": "assets/blocks/opv/block_svg/E53.svg", "width": 179, "height": 106 }, { "index": 2, "id": 54, - "svgUrl": "assets/blocks/opv/E54.svg", + "svgUrl": "assets/blocks/opv/block_svg/E54.svg", "width": 112, "height": 207 }, { "index": 2, "id": 55, - "svgUrl": "assets/blocks/opv/E55.svg", + "svgUrl": "assets/blocks/opv/block_svg/E55.svg", "width": 175, "height": 121 }, { "index": 2, "id": 56, - "svgUrl": "assets/blocks/opv/E56.svg", + "svgUrl": "assets/blocks/opv/block_svg/E56.svg", "width": 173, "height": 102 }, { "index": 2, "id": 57, - "svgUrl": "assets/blocks/opv/E57.svg", + "svgUrl": "assets/blocks/opv/block_svg/E57.svg", "width": 154, "height": 168 }, { "index": 2, "id": 58, - "svgUrl": "assets/blocks/opv/E58.svg", + "svgUrl": "assets/blocks/opv/block_svg/E58.svg", "width": 155, "height": 143 }, { "index": 2, "id": 59, - "svgUrl": "assets/blocks/opv/E59.svg", + "svgUrl": "assets/blocks/opv/block_svg/E59.svg", "width": 195, "height": 96 }, { "index": 2, "id": 60, - "svgUrl": "assets/blocks/opv/E60.svg", + "svgUrl": "assets/blocks/opv/block_svg/E60.svg", "width": 133, "height": 136 }, { "index": 2, "id": 61, - "svgUrl": "assets/blocks/opv/E61.svg", + "svgUrl": "assets/blocks/opv/block_svg/E61.svg", "width": 169, "height": 140 }, { "index": 2, "id": 62, - "svgUrl": "assets/blocks/opv/E62.svg", + "svgUrl": "assets/blocks/opv/block_svg/E62.svg", "width": 194, "height": 192 }, { "index": 2, "id": 63, - "svgUrl": "assets/blocks/opv/E63.svg", + "svgUrl": "assets/blocks/opv/block_svg/E63.svg", "width": 225, "height": 106 }, { "index": 2, "id": 64, - "svgUrl": "assets/blocks/opv/E64.svg", + "svgUrl": "assets/blocks/opv/block_svg/E64.svg", "width": 176, "height": 120 }, { "index": 2, "id": 65, - "svgUrl": "assets/blocks/opv/E65.svg", + "svgUrl": "assets/blocks/opv/block_svg/E65.svg", "width": 195, "height": 84 }, { "index": 2, "id": 66, - "svgUrl": "assets/blocks/opv/E66.svg", + "svgUrl": "assets/blocks/opv/block_svg/E66.svg", "width": 214, "height": 111 }, { "index": 2, "id": 67, - "svgUrl": "assets/blocks/opv/E67.svg", + "svgUrl": "assets/blocks/opv/block_svg/E67.svg", "width": 194, "height": 192 }, { "index": 2, "id": 68, - "svgUrl": "assets/blocks/opv/E68.svg", + "svgUrl": "assets/blocks/opv/block_svg/E68.svg", "width": 258, "height": 150 }, { "index": 2, "id": 69, - "svgUrl": "assets/blocks/opv/E69.svg", + "svgUrl": "assets/blocks/opv/block_svg/E69.svg", "width": 157, "height": 84 }, { "index": 2, "id": 70, - "svgUrl": "assets/blocks/opv/E70.svg", + "svgUrl": "assets/blocks/opv/block_svg/E70.svg", "width": 245, "height": 116 }, { "index": 2, "id": 71, - "svgUrl": "assets/blocks/opv/E71.svg", + "svgUrl": "assets/blocks/opv/block_svg/E71.svg", "width": 200, "height": 146 }, { "index": 2, "id": 72, - "svgUrl": "assets/blocks/opv/E72.svg", + "svgUrl": "assets/blocks/opv/block_svg/E72.svg", "width": 190, "height": 198 }, { "index": 2, "id": 73, - "svgUrl": "assets/blocks/opv/E73.svg", + "svgUrl": "assets/blocks/opv/block_svg/E73.svg", "width": 103, "height": 91 }, { "index": 2, "id": 74, - "svgUrl": "assets/blocks/opv/E74.svg", + "svgUrl": "assets/blocks/opv/block_svg/E74.svg", "width": 293, "height": 164 }, { "index": 2, "id": 75, - "svgUrl": "assets/blocks/opv/E75.svg", + "svgUrl": "assets/blocks/opv/block_svg/E75.svg", "width": 195, "height": 109 }, { "index": 2, "id": 76, - "svgUrl": "assets/blocks/opv/E76.svg", + "svgUrl": "assets/blocks/opv/block_svg/E76.svg", "width": 130, "height": 190 }, { "index": 2, "id": 77, - "svgUrl": "assets/blocks/opv/E77.svg", + "svgUrl": "assets/blocks/opv/block_svg/E77.svg", "width": 191, "height": 246 }, { "index": 2, "id": 78, - "svgUrl": "assets/blocks/opv/E78.svg", + "svgUrl": "assets/blocks/opv/block_svg/E78.svg", "width": 159, "height": 65 }, { "index": 2, "id": 79, - "svgUrl": "assets/blocks/opv/E79.svg", + "svgUrl": "assets/blocks/opv/block_svg/E79.svg", "width": 205, "height": 193 }, { "index": 2, "id": 80, - "svgUrl": "assets/blocks/opv/E80.svg", + "svgUrl": "assets/blocks/opv/block_svg/E80.svg", "width": 243, "height": 101 }, { "index": 2, "id": 81, - "svgUrl": "assets/blocks/opv/E81.svg", + "svgUrl": "assets/blocks/opv/block_svg/E81.svg", "width": 149, "height": 85 }, { "index": 2, "id": 82, - "svgUrl": "assets/blocks/opv/E82.svg", + "svgUrl": "assets/blocks/opv/block_svg/E82.svg", "width": 170, "height": 156 }, { "index": 2, "id": 83, - "svgUrl": "assets/blocks/opv/E83.svg", + "svgUrl": "assets/blocks/opv/block_svg/E83.svg", "width": 198, "height": 166 }, { "index": 2, "id": 84, - "svgUrl": "assets/blocks/opv/E84.svg", + "svgUrl": "assets/blocks/opv/block_svg/E84.svg", "width": 221, "height": 88 }, { "index": 2, "id": 85, - "svgUrl": "assets/blocks/opv/E85.svg", + "svgUrl": "assets/blocks/opv/block_svg/E85.svg", "width": 212, "height": 143 }, { "index": 2, "id": 86, - "svgUrl": "assets/blocks/opv/E86.svg", + "svgUrl": "assets/blocks/opv/block_svg/E86.svg", "width": 138, "height": 195 }, { "index": 2, "id": 87, - "svgUrl": "assets/blocks/opv/E87.svg", + "svgUrl": "assets/blocks/opv/block_svg/E87.svg", "width": 168, "height": 84 }, { "index": 2, "id": 88, - "svgUrl": "assets/blocks/opv/E88.svg", + "svgUrl": "assets/blocks/opv/block_svg/E88.svg", "width": 165, "height": 112 }, { "index": 2, "id": 89, - "svgUrl": "assets/blocks/opv/E89.svg", + "svgUrl": "assets/blocks/opv/block_svg/E89.svg", "width": 172, "height": 84 }, { "index": 2, "id": 90, - "svgUrl": "assets/blocks/opv/E90.svg", + "svgUrl": "assets/blocks/opv/block_svg/E90.svg", "width": 139, "height": 143 }, { "index": 2, "id": 91, - "svgUrl": "assets/blocks/opv/E91.svg", + "svgUrl": "assets/blocks/opv/block_svg/E91.svg", "width": 230, "height": 163 }, { "index": 2, "id": 92, - "svgUrl": "assets/blocks/opv/E92.svg", + "svgUrl": "assets/blocks/opv/block_svg/E92.svg", "width": 169, "height": 206 }, { "index": 2, "id": 93, - "svgUrl": "assets/blocks/opv/E93.svg", + "svgUrl": "assets/blocks/opv/block_svg/E93.svg", "width": 235, "height": 117 }, { "index": 2, "id": 94, - "svgUrl": "assets/blocks/opv/E94.svg", + "svgUrl": "assets/blocks/opv/block_svg/E94.svg", "width": 320, "height": 128 }, { "index": 2, "id": 95, - "svgUrl": "assets/blocks/opv/E95.svg", + "svgUrl": "assets/blocks/opv/block_svg/E95.svg", "width": 243, "height": 143 }, { "index": 2, "id": 96, - "svgUrl": "assets/blocks/opv/E96.svg", + "svgUrl": "assets/blocks/opv/block_svg/E96.svg", "width": 197, "height": 136 }, { "index": 2, "id": 97, - "svgUrl": "assets/blocks/opv/E97.svg", + "svgUrl": "assets/blocks/opv/block_svg/E97.svg", "width": 255, "height": 124 }, { "index": 2, "id": 98, - "svgUrl": "assets/blocks/opv/E98.svg", + "svgUrl": "assets/blocks/opv/block_svg/E98.svg", "width": 185, "height": 114 }, { "index": 2, "id": 99, - "svgUrl": "assets/blocks/opv/E99.svg", + "svgUrl": "assets/blocks/opv/block_svg/E99.svg", "width": 190, "height": 99 }, { "index": 2, "id": 100, - "svgUrl": "assets/blocks/opv/E100.svg", + "svgUrl": "assets/blocks/opv/block_svg/E100.svg", "width": 193, "height": 151 } @@ -839,7 +839,7 @@ "key": "0:0:0", "chemicalFormula": "", "smiles": "", - "molecularWeight": 0, + "molecularWeight": 0.0, "SO_mean": 5.429137063554583, "SO_stdev": 3.2316439249690876, "T80_mean": 27.979845642282083, @@ -847,9 +847,9 @@ }, "0:0:1": { "key": "0:0:1", - "chemicalFormula": "C16H27S", - "smiles": "CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 251.5, + "chemicalFormula": "C10H13BrN2O3", + "smiles": "CC(C)COc1cc(N)c([N+](=O)[O-])cc1Br", + "molecularWeight": 289.129, "SO_mean": 6.251601819291667, "SO_stdev": 3.1675367267964045, "T80_mean": 11.89302297975, @@ -857,9 +857,9 @@ }, "0:0:2": { "key": "0:0:2", - "chemicalFormula": "C11H16N3", - "smiles": "CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 190.3, + "chemicalFormula": "C16H27BrS", + "smiles": "CCCCCCCCCCCCc1ccsc1Br", + "molecularWeight": 331.36299999999994, "SO_mean": 4.159007237041666, "SO_stdev": 2.743127923190014, "T80_mean": 33.8249872995, @@ -867,9 +867,9 @@ }, "0:0:3": { "key": "0:0:3", - "chemicalFormula": "C15H18NO3", - "smiles": "CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 260.3, + "chemicalFormula": "C10H11BrFNO", + "smiles": "CCCNC(=O)c1cc(F)ccc1Br", + "molecularWeight": 260.106, "SO_mean": 3.5704160505416667, "SO_stdev": 2.548850114211705, "T80_mean": 40.215359395, @@ -877,9 +877,9 @@ }, "0:0:4": { "key": "0:0:4", - "chemicalFormula": "C11H10NO2", - "smiles": "CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 188.2, + "chemicalFormula": "C6H4FI", + "smiles": "Fc1cccc(I)c1", + "molecularWeight": 222.0, "SO_mean": 4.834042579708333, "SO_stdev": 3.11458823227121, "T80_mean": 39.167109841958336, @@ -887,9 +887,9 @@ }, "0:0:5": { "key": "0:0:5", - "chemicalFormula": "C24H15", - "smiles": "C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 303.4, + "chemicalFormula": "C5H8IN3O2S", + "smiles": "CN(C)S(=O)(=O)n1cnc(I)c1", + "molecularWeight": 301.10900000000004, "SO_mean": 4.679970280958333, "SO_stdev": 3.0612194730174775, "T80_mean": 40.20968586675, @@ -897,9 +897,9 @@ }, "0:0:6": { "key": "0:0:6", - "chemicalFormula": "C20H17O2", - "smiles": "C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 289.4, + "chemicalFormula": "C12H8BrNO3", + "smiles": "O=[N+]([O-])c1ccc(Oc2ccccc2Br)cc1", + "molecularWeight": 294.10400000000004, "SO_mean": 4.245917871291667, "SO_stdev": 2.788909294578498, "T80_mean": 26.580567502625, @@ -907,9 +907,9 @@ }, "0:0:7": { "key": "0:0:7", - "chemicalFormula": "C11H10NOS", - "smiles": "COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 204.3, + "chemicalFormula": "C11H16BrN3", + "smiles": "Cc1cc(N2CCN(C)CC2)ncc1Br", + "molecularWeight": 270.174, "SO_mean": 5.485461480166666, "SO_stdev": 3.148727555343946, "T80_mean": 28.154379845625, @@ -917,9 +917,9 @@ }, "0:0:8": { "key": "0:0:8", - "chemicalFormula": "C12H14NO2", - "smiles": "CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 216.3, + "chemicalFormula": "C8H7BrN2O4", + "smiles": "COC(=O)c1cc(Br)c(N)c([N+](=O)[O-])c1", + "molecularWeight": 275.058, "SO_mean": 5.0132541662916665, "SO_stdev": 2.6582991308511197, "T80_mean": 6.210800301333333, @@ -927,9 +927,9 @@ }, "0:0:9": { "key": "0:0:9", - "chemicalFormula": "C18H22NO4", - "smiles": "CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 316.4, + "chemicalFormula": "C18H14FIS", + "smiles": "Cc1ccc(I)cc1Cc1ccc(-c2ccc(F)cc2)s1", + "molecularWeight": 408.2790000000001, "SO_mean": 5.758236555166667, "SO_stdev": 2.9949620153529923, "T80_mean": 44.67116364291667, @@ -937,9 +937,9 @@ }, "0:0:10": { "key": "0:0:10", - "chemicalFormula": "C20H25", - "smiles": "CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 265.4, + "chemicalFormula": "C7H3BrN2O6", + "smiles": "O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Br", + "molecularWeight": 291.013, "SO_mean": 4.288710611166667, "SO_stdev": 2.5528013782624206, "T80_mean": 14.895193794916667, @@ -947,9 +947,9 @@ }, "0:0:11": { "key": "0:0:11", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C9H6BrNS2", + "smiles": "S=c1[nH]c(-c2ccc(Br)cc2)cs1", + "molecularWeight": 272.192, "SO_mean": 7.874013078375, "SO_stdev": 3.429044058276044, "T80_mean": 26.029901548916666, @@ -957,9 +957,9 @@ }, "0:0:12": { "key": "0:0:12", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H17BrO2", + "smiles": "Brc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1", + "molecularWeight": 369.2580000000001, "SO_mean": 5.131237539791667, "SO_stdev": 3.205804274897697, "T80_mean": 21.638886281916665, @@ -967,9 +967,9 @@ }, "0:0:13": { "key": "0:0:13", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C8H5IN2O", + "smiles": "O=c1[nH]cnc2cc(I)ccc12", + "molecularWeight": 272.045, "SO_mean": 5.987978061541667, "SO_stdev": 3.3930998147919667, "T80_mean": 18.597307220916665, @@ -977,9 +977,9 @@ }, "0:0:14": { "key": "0:0:14", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C9H9IO3", + "smiles": "COC(=O)c1ccc(OC)c(I)c1", + "molecularWeight": 292.072, "SO_mean": 4.895278390291667, "SO_stdev": 3.041489401324656, "T80_mean": 32.542190949416664, @@ -987,9 +987,9 @@ }, "0:0:15": { "key": "0:0:15", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C12H12BrNO2", + "smiles": "CCOC(=O)Cn1ccc2cc(Br)ccc21", + "molecularWeight": 282.137, "SO_mean": 5.3416952475, "SO_stdev": 3.209962391725495, "T80_mean": 26.844419826083335, @@ -997,9 +997,9 @@ }, "0:0:16": { "key": "0:0:16", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C9H11Br", + "smiles": "Cc1cc(C)c(Br)cc1C", + "molecularWeight": 199.091, "SO_mean": 4.010051978333333, "SO_stdev": 2.7644079092732317, "T80_mean": 37.906123414458335, @@ -1007,9 +1007,9 @@ }, "0:0:17": { "key": "0:0:17", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C14H8BrNO5S", + "smiles": "Nc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1ccccc1C2=O", + "molecularWeight": 382.19100000000014, "SO_mean": 5.393936944791666, "SO_stdev": 2.712928489192352, "T80_mean": 14.42741084025, @@ -1017,9 +1017,9 @@ }, "0:0:18": { "key": "0:0:18", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C15H18BrNO3", + "smiles": "CC(C)(C)OC(=O)CN1C(=O)CCc2cc(Br)ccc21", + "molecularWeight": 340.217, "SO_mean": 6.00356183525, "SO_stdev": 3.3136929979542775, "T80_mean": 34.05647413304167, @@ -1027,9 +1027,9 @@ }, "0:0:19": { "key": "0:0:19", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C8H11BrN2O2S2", + "smiles": "O=S(=O)(c1ccc(Br)s1)N1CCNCC1", + "molecularWeight": 311.22600000000006, "SO_mean": 6.557056110291668, "SO_stdev": 3.1301719586757737, "T80_mean": 23.68568574991667, @@ -1037,9 +1037,9 @@ }, "0:0:20": { "key": "0:0:20", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C13H15BrN2O3", + "smiles": "O=C(NC1CCCCC1)c1ccc(Br)c([N+](=O)[O-])c1", + "molecularWeight": 327.1780000000001, "SO_mean": 5.166584767291667, "SO_stdev": 2.8729278039205566, "T80_mean": 22.67412589995833, @@ -1047,9 +1047,9 @@ }, "0:0:21": { "key": "0:0:21", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C22H24BrFN4O2", + "smiles": "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1", + "molecularWeight": 475.36200000000036, "SO_mean": 9.008942906666666, "SO_stdev": 3.3897188265301095, "T80_mean": 26.220624814875, @@ -1057,9 +1057,9 @@ }, "0:0:22": { "key": "0:0:22", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C14H13BrN2O3", + "smiles": "COc1ccc(CNc2ccc([N+](=O)[O-])cc2Br)cc1", + "molecularWeight": 337.173, "SO_mean": 5.920212713333334, "SO_stdev": 2.558181328749341, "T80_mean": 6.556023780291667, @@ -1067,9 +1067,9 @@ }, "0:0:23": { "key": "0:0:23", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C11H10BrNO2", + "smiles": "CCOC(=O)c1[nH]c2ccccc2c1Br", + "molecularWeight": 268.11, "SO_mean": 5.233672668916666, "SO_stdev": 2.863504456454486, "T80_mean": 13.910713544875001, @@ -1077,9 +1077,9 @@ }, "0:0:24": { "key": "0:0:24", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C13H9BrFNO", + "smiles": "O=C(Nc1ccccc1)c1cc(F)ccc1Br", + "molecularWeight": 294.12299999999993, "SO_mean": 3.4099631765833336, "SO_stdev": 2.5694344888840934, "T80_mean": 31.73755850625, @@ -1087,9 +1087,9 @@ }, "0:0:25": { "key": "0:0:25", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C11H10BrNOS", + "smiles": "COc1ccc(-c2csc(C)n2)cc1Br", + "molecularWeight": 284.178, "SO_mean": 5.276084657375, "SO_stdev": 3.164643882082808, "T80_mean": 26.688488311833336, @@ -1097,9 +1097,9 @@ }, "0:0:26": { "key": "0:0:26", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C14H8BrN3O3", + "smiles": "O=[N+]([O-])c1cccc(-c2nc(-c3ccc(Br)cc3)no2)c1", + "molecularWeight": 346.14000000000004, "SO_mean": 7.2112415932500005, "SO_stdev": 3.5872201246422777, "T80_mean": 15.342132205416666, @@ -1107,9 +1107,9 @@ }, "0:0:27": { "key": "0:0:27", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C24H15Br", + "smiles": "Brc1c2ccccc2c(-c2cccc3ccccc23)c2ccccc12", + "molecularWeight": 383.2880000000001, "SO_mean": 5.634688365166667, "SO_stdev": 2.633548606125979, "T80_mean": 17.628908566, @@ -1117,9 +1117,9 @@ }, "0:0:28": { "key": "0:0:28", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C15H10BrNO2", + "smiles": "Cc1cc(Br)c2c(c1N)C(=O)c1ccccc1C2=O", + "molecularWeight": 316.15400000000005, "SO_mean": 5.321820765125, "SO_stdev": 2.6740421484994417, "T80_mean": 10.693645672458333, @@ -1127,9 +1127,9 @@ }, "0:0:29": { "key": "0:0:29", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C5H5IS", + "smiles": "Cc1ccc(I)s1", + "molecularWeight": 224.06600000000003, "SO_mean": 6.129980480625, "SO_stdev": 3.1291315513242313, "T80_mean": 35.632250980708335, @@ -1137,9 +1137,9 @@ }, "0:0:30": { "key": "0:0:30", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C15H15BrO2", + "smiles": "Brc1ccccc1OCCOCc1ccccc1", + "molecularWeight": 307.18699999999995, "SO_mean": 4.041970192333333, "SO_stdev": 3.104918364383357, "T80_mean": 32.178970164, @@ -1147,9 +1147,9 @@ }, "0:0:31": { "key": "0:0:31", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C22H17BrN2", + "smiles": "Brc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1", + "molecularWeight": 389.2960000000001, "SO_mean": 5.193257667666667, "SO_stdev": 3.0634210175373586, "T80_mean": 32.14527152558333, @@ -1157,9 +1157,9 @@ }, "0:0:32": { "key": "0:0:32", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C9H7BrN2", + "smiles": "Nc1ccc2cccc(Br)c2n1", + "molecularWeight": 223.07299999999998, "SO_mean": 5.757559354833333, "SO_stdev": 3.0906674725541716, "T80_mean": 24.145657409416668, @@ -1167,9 +1167,9 @@ }, "0:0:33": { "key": "0:0:33", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C14H18INO4", + "smiles": "CC(C)(C)OC(=O)NC(Cc1ccc(I)cc1)C(=O)O", + "molecularWeight": 391.20500000000004, "SO_mean": 5.1842682528749995, "SO_stdev": 3.269029568286955, "T80_mean": 41.09221600708333, @@ -1177,9 +1177,9 @@ }, "0:0:34": { "key": "0:0:34", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H13Br", + "smiles": "Brc1c2ccccc2c(-c2ccccc2)c2ccccc12", + "molecularWeight": 333.22800000000007, "SO_mean": 5.3075537158333335, "SO_stdev": 2.6633568733464297, "T80_mean": 13.089983426083334, @@ -1187,9 +1187,9 @@ }, "0:0:35": { "key": "0:0:35", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C12H9BrO2S", + "smiles": "O=S(=O)(c1ccccc1)c1ccc(Br)cc1", + "molecularWeight": 297.173, "SO_mean": 6.1205503986666665, "SO_stdev": 3.26873872895054, "T80_mean": 38.953342378583336, @@ -1197,9 +1197,9 @@ }, "0:0:36": { "key": "0:0:36", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C11H13BrF3NO3S", + "smiles": "CCN(CC)S(=O)(=O)c1ccc(OC(F)(F)F)cc1Br", + "molecularWeight": 376.194, "SO_mean": 3.679205415583333, "SO_stdev": 2.647787349784342, "T80_mean": 38.061144722375, @@ -1207,9 +1207,9 @@ }, "0:0:37": { "key": "0:0:37", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C8H6BrFO3", + "smiles": "O=C(O)COc1cc(F)ccc1Br", + "molecularWeight": 249.035, "SO_mean": 4.4801083481249995, "SO_stdev": 3.0739184796251724, "T80_mean": 38.13813364979166, @@ -1217,9 +1217,9 @@ }, "0:0:38": { "key": "0:0:38", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C14H16BrNO3", + "smiles": "COc1ccc2c(c1)c(Br)cn2C(=O)OC(C)(C)C", + "molecularWeight": 326.1900000000001, "SO_mean": 5.072467760958333, "SO_stdev": 3.161528242610075, "T80_mean": 18.113566268291667, @@ -1227,9 +1227,9 @@ }, "0:0:39": { "key": "0:0:39", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C7H4BrFN2", + "smiles": "N#Cc1ccc(Br)c(F)c1N", + "molecularWeight": 215.02499999999995, "SO_mean": 6.06036313975, "SO_stdev": 3.2481553516594515, "T80_mean": 23.632868949291666, @@ -1237,9 +1237,9 @@ }, "0:0:40": { "key": "0:0:40", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C10H7I", + "smiles": "Ic1ccc2ccccc2c1", + "molecularWeight": 254.07000000000002, "SO_mean": 6.1658714362083336, "SO_stdev": 3.552661798446894, "T80_mean": 29.447001928749998, @@ -1247,9 +1247,9 @@ }, "0:0:41": { "key": "0:0:41", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C6H6BrN3O2", + "smiles": "COC(=O)c1nc(Br)cnc1N", + "molecularWeight": 232.037, "SO_mean": 6.912260895166667, "SO_stdev": 3.199089431939272, "T80_mean": 28.021232436583333, @@ -1257,9 +1257,9 @@ }, "0:0:42": { "key": "0:0:42", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C10H11BrN2O2", + "smiles": "O=[N+]([O-])c1ccc(N2CCCC2)c(Br)c1", + "molecularWeight": 271.1139999999999, "SO_mean": 5.598885129375, "SO_stdev": 2.5598687508503266, "T80_mean": 9.157792409583333, @@ -1267,9 +1267,9 @@ }, "0:0:43": { "key": "0:0:43", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C8H9BrN2S", + "smiles": "CNC(=S)Nc1ccccc1Br", + "molecularWeight": 245.14499999999998, "SO_mean": 3.936540732541667, "SO_stdev": 2.642430012851989, "T80_mean": 24.07570237675, @@ -1277,9 +1277,9 @@ }, "0:0:44": { "key": "0:0:44", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C6H5BrN4", + "smiles": "Cc1cc(Br)c2nnnn2c1", + "molecularWeight": 213.03800000000004, "SO_mean": 6.20956441225, "SO_stdev": 3.208766389693914, "T80_mean": 30.207151157875, @@ -1287,9 +1287,9 @@ }, "0:0:45": { "key": "0:0:45", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C14H9Br", + "smiles": "Brc1ccc2cc3ccccc3cc2c1", + "molecularWeight": 257.13, "SO_mean": 8.200738125083333, "SO_stdev": 3.838339315928399, "T80_mean": 15.155288679958334, @@ -1297,9 +1297,9 @@ }, "0:0:46": { "key": "0:0:46", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C24H19BrSi", + "smiles": "Brc1cccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1", + "molecularWeight": 415.40600000000006, "SO_mean": 5.143968255, "SO_stdev": 3.1952766293956985, "T80_mean": 34.232775358874996, @@ -1307,9 +1307,9 @@ }, "0:0:47": { "key": "0:0:47", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C4H3BrO", + "smiles": "Brc1ccco1", + "molecularWeight": 146.97099999999998, "SO_mean": 5.553095773708333, "SO_stdev": 3.1364715032738206, "T80_mean": 39.036112208458334, @@ -1317,9 +1317,9 @@ }, "0:0:48": { "key": "0:0:48", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C5H6BrN3", + "smiles": "Nc1cnc(Br)cc1N", + "molecularWeight": 188.028, "SO_mean": 5.944192905791667, "SO_stdev": 3.248829925467764, "T80_mean": 26.354999486583335, @@ -1327,9 +1327,9 @@ }, "0:0:49": { "key": "0:0:49", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C11H15BrN2O2S", + "smiles": "CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1", + "molecularWeight": 319.22400000000005, "SO_mean": 5.837161192666667, "SO_stdev": 3.3542880584179677, "T80_mean": 37.89426385404167, @@ -1337,9 +1337,9 @@ }, "0:0:50": { "key": "0:0:50", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C5H6BrN3", + "smiles": "Cc1nc(N)ncc1Br", + "molecularWeight": 188.028, "SO_mean": 4.466120767875, "SO_stdev": 2.9265101350617746, "T80_mean": 26.67787355833333, @@ -1347,9 +1347,9 @@ }, "0:0:51": { "key": "0:0:51", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C7H3BrF4O", + "smiles": "Fc1cc(Br)ccc1OC(F)(F)F", + "molecularWeight": 258.996, "SO_mean": 4.9773013930416665, "SO_stdev": 3.0074219969679574, "T80_mean": 40.669306517708335, @@ -1357,9 +1357,9 @@ }, "0:0:52": { "key": "0:0:52", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C13H10BrFO2", + "smiles": "Oc1c(Br)ccc(OCc2ccccc2)c1F", + "molecularWeight": 297.123, "SO_mean": 5.418400281416666, "SO_stdev": 3.405413008867433, "T80_mean": 34.233726950833336, @@ -1367,9 +1367,9 @@ }, "0:0:53": { "key": "0:0:53", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C9H10BrNO2S", + "smiles": "O=S(=O)(c1cccc(Br)c1)N1CCC1", + "molecularWeight": 276.15500000000003, "SO_mean": 5.0570687552499995, "SO_stdev": 3.1536020798635334, "T80_mean": 33.278838241708335, @@ -1377,9 +1377,9 @@ }, "0:0:54": { "key": "0:0:54", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C10H10BrN3O", + "smiles": "NCc1nc(Cc2ccccc2Br)no1", + "molecularWeight": 268.114, "SO_mean": 3.313216547333333, "SO_stdev": 2.5987370319740086, "T80_mean": 44.54862298120833, @@ -1387,9 +1387,9 @@ }, "0:0:55": { "key": "0:0:55", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C8H3BrF3N", + "smiles": "N#Cc1ccc(C(F)(F)F)cc1Br", + "molecularWeight": 250.017, "SO_mean": 4.6522008860833335, "SO_stdev": 2.805427732374495, "T80_mean": 21.271933893625, @@ -1397,9 +1397,9 @@ }, "0:0:56": { "key": "0:0:56", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C7H5BrN2", + "smiles": "N#Cc1cc(N)ccc1Br", + "molecularWeight": 197.03499999999997, "SO_mean": 5.50775921525, "SO_stdev": 3.0103413471578864, "T80_mean": 19.888888146708332, @@ -1407,9 +1407,9 @@ }, "0:0:57": { "key": "0:0:57", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C7H3F3INO2", + "smiles": "O=[N+]([O-])c1cc(I)cc(C(F)(F)F)c1", + "molecularWeight": 317.00399999999996, "SO_mean": 5.334139678500001, "SO_stdev": 3.1060476484799246, "T80_mean": 15.054315724666667, @@ -1417,9 +1417,9 @@ }, "0:0:58": { "key": "0:0:58", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C9H5BrN2O2", + "smiles": "O=[N+]([O-])c1ccc(Br)c2cccnc12", + "molecularWeight": 253.055, "SO_mean": 5.271313926625, "SO_stdev": 2.830880818043014, "T80_mean": 11.759964858125, @@ -1427,9 +1427,9 @@ }, "0:0:59": { "key": "0:0:59", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C9H11BrO2S", + "smiles": "CCCS(=O)(=O)c1cccc(Br)c1", + "molecularWeight": 263.156, "SO_mean": 5.1394952394999995, "SO_stdev": 3.198733646608492, "T80_mean": 34.919742304083336, @@ -1437,9 +1437,9 @@ }, "0:0:60": { "key": "0:0:60", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C5BrF4N", + "smiles": "Fc1nc(F)c(F)c(Br)c1F", + "molecularWeight": 229.958, "SO_mean": 5.068837488333333, "SO_stdev": 3.0841017278015608, "T80_mean": 22.724324714583332, @@ -1447,9 +1447,9 @@ }, "0:0:61": { "key": "0:0:61", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C8H9BrN2O2", + "smiles": "COC(=O)c1cc(Br)cc(N)c1N", + "molecularWeight": 245.07599999999996, "SO_mean": 6.289786438041666, "SO_stdev": 3.1008763759998748, "T80_mean": 15.61292770325, @@ -1457,9 +1457,9 @@ }, "0:0:62": { "key": "0:0:62", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C14H20BrN3O4", + "smiles": "CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(Br)cn1", + "molecularWeight": 374.235, "SO_mean": 5.540755932250001, "SO_stdev": 3.2399687131481922, "T80_mean": 21.34277679104167, @@ -1467,9 +1467,9 @@ }, "0:0:63": { "key": "0:0:63", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C14H9BrFN", + "smiles": "Fc1ccccc1-c1cc2cc(Br)ccc2[nH]1", + "molecularWeight": 290.135, "SO_mean": 7.536459381, "SO_stdev": 3.5962678761757116, "T80_mean": 33.431636961375, @@ -1477,9 +1477,9 @@ }, "0:0:64": { "key": "0:0:64", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C16H19BrO", + "smiles": "Oc1ccc(Br)cc1C12CC3CC(CC(C3)C1)C2", + "molecularWeight": 307.2310000000001, "SO_mean": 5.53210656025, "SO_stdev": 3.3352689342216015, "T80_mean": 33.584251657375, @@ -1487,9 +1487,9 @@ }, "0:0:65": { "key": "0:0:65", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C10H7BrN2O", + "smiles": "Brc1ccc(Oc2cccnc2)nc1", + "molecularWeight": 251.083, "SO_mean": 5.264040410625, "SO_stdev": 3.180594337315272, "T80_mean": 31.568932158791668, @@ -1497,9 +1497,9 @@ }, "0:0:66": { "key": "0:0:66", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C9H6BrFO2", + "smiles": "O=C(O)C=Cc1ccc(Br)c(F)c1", + "molecularWeight": 245.04699999999997, "SO_mean": 7.962714927916667, "SO_stdev": 3.516589536999178, "T80_mean": 18.647788495041667, @@ -1507,9 +1507,9 @@ }, "0:0:67": { "key": "0:0:67", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C11H16BrNO2S", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(Br)c1", + "molecularWeight": 306.22499999999997, "SO_mean": 4.98781115525, "SO_stdev": 3.0862256216927753, "T80_mean": 30.631367199583334, @@ -1517,9 +1517,9 @@ }, "0:0:68": { "key": "0:0:68", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C13H7BrF3NO3", + "smiles": "O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(Br)cc1", + "molecularWeight": 362.101, "SO_mean": 5.623752655166666, "SO_stdev": 3.1171059741556566, "T80_mean": 16.036404551833332, @@ -1527,9 +1527,9 @@ }, "0:0:69": { "key": "0:0:69", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C4HBrN2S", + "smiles": "N#Cc1csc(Br)n1", + "molecularWeight": 189.03699999999998, "SO_mean": 5.8386078782499995, "SO_stdev": 3.049674210700678, "T80_mean": 24.250155673625, @@ -1537,9 +1537,9 @@ }, "0:0:70": { "key": "0:0:70", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C13H18BrNO2", + "smiles": "CC(NC(=O)OC(C)(C)C)c1ccc(Br)cc1", + "molecularWeight": 300.19599999999997, "SO_mean": 5.268199840791667, "SO_stdev": 3.2491211893014578, "T80_mean": 41.89499575516667, @@ -1547,9 +1547,9 @@ }, "0:0:71": { "key": "0:0:71", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C13H14BrNO2", + "smiles": "CC(C)(C)OC(=O)n1ccc2ccc(Br)cc21", + "molecularWeight": 296.16400000000004, "SO_mean": 6.163352440958334, "SO_stdev": 3.2926364028303805, "T80_mean": 33.905974269625, @@ -1557,9 +1557,9 @@ }, "0:0:72": { "key": "0:0:72", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C11H8BrNO2S", + "smiles": "O=C(O)c1csc(Cc2ccccc2Br)n1", + "molecularWeight": 298.161, "SO_mean": 3.225144465625, "SO_stdev": 2.2514753224814834, "T80_mean": 29.75963417466667, @@ -1567,9 +1567,9 @@ }, "0:0:73": { "key": "0:0:73", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C12H19BrS", + "smiles": "CCCCCCCCc1ccsc1Br", + "molecularWeight": 275.255, "SO_mean": 4.120842385833334, "SO_stdev": 2.8604836765446287, "T80_mean": 32.7173926885, @@ -1577,9 +1577,9 @@ }, "0:0:74": { "key": "0:0:74", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C18H22BrNO4", + "smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(Br)ccc1O2", + "molecularWeight": 396.281, "SO_mean": 5.662645464791667, "SO_stdev": 3.253855333429099, "T80_mean": 24.568784182583332, @@ -1587,9 +1587,9 @@ }, "0:0:75": { "key": "0:0:75", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C9H12BrNO3S", + "smiles": "CCNS(=O)(=O)c1cc(Br)ccc1OC", + "molecularWeight": 294.1700000000001, "SO_mean": 5.370551063166666, "SO_stdev": 3.1273518467809622, "T80_mean": 26.522215100374996, @@ -1597,9 +1597,9 @@ }, "0:0:76": { "key": "0:0:76", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C11H15BrS", + "smiles": "CCCCSCc1ccccc1Br", + "molecularWeight": 259.212, "SO_mean": 3.452610052583333, "SO_stdev": 2.6188424703011286, "T80_mean": 41.90709905304167, @@ -1607,9 +1607,9 @@ }, "0:0:77": { "key": "0:0:77", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C19H17BrN2O3", + "smiles": "Cc1noc(-c2ccc(Br)cc2)c1NC(=O)OC(C)c1ccccc1", + "molecularWeight": 401.26000000000016, "SO_mean": 7.6474201922916665, "SO_stdev": 3.3950374326659243, "T80_mean": 36.375469234291664, @@ -1617,9 +1617,9 @@ }, "0:0:78": { "key": "0:0:78", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C3H4BrN3", + "smiles": "Nc1cc(Br)[nH]n1", + "molecularWeight": 161.99000000000004, "SO_mean": 4.58513946375, "SO_stdev": 2.951682555646764, "T80_mean": 27.46876537958333, @@ -1627,9 +1627,9 @@ }, "0:0:79": { "key": "0:0:79", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C24H35Br", + "smiles": "Brc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1", + "molecularWeight": 403.44800000000026, "SO_mean": 3.2133119162083332, "SO_stdev": 2.524447587475141, "T80_mean": 41.88404422779167, @@ -1637,9 +1637,9 @@ }, "0:0:80": { "key": "0:0:80", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C11H15BrN2O2S", + "smiles": "CC(C)(C)OC(=O)N1CCc2nc(Br)sc2C1", + "molecularWeight": 319.22400000000005, "SO_mean": 6.5306070945, "SO_stdev": 3.081380880143663, "T80_mean": 33.57958546208334, @@ -1647,9 +1647,9 @@ }, "0:0:81": { "key": "0:0:81", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C6H5BrO2", + "smiles": "Oc1ccc(O)c(Br)c1", + "molecularWeight": 189.00799999999998, "SO_mean": 4.8964129287916665, "SO_stdev": 3.2228784783322446, "T80_mean": 26.532898323083334, @@ -1657,9 +1657,9 @@ }, "0:0:82": { "key": "0:0:82", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C14H16BrFN2", + "smiles": "Cc1nc2cc(Br)c(F)cc2n1C1CCCCC1", + "molecularWeight": 311.19800000000015, "SO_mean": 5.6180256870416665, "SO_stdev": 3.3785464573285577, "T80_mean": 23.237396425458332, @@ -1667,9 +1667,9 @@ }, "0:0:83": { "key": "0:0:83", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C18H14IN", + "smiles": "Ic1ccc(N(c2ccccc2)c2ccccc2)cc1", + "molecularWeight": 371.22100000000006, "SO_mean": 8.632225287333332, "SO_stdev": 3.240228199242295, "T80_mean": 21.739867272291665, @@ -1677,9 +1677,9 @@ }, "0:0:84": { "key": "0:0:84", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C12H16BrNO2", + "smiles": "Cc1ccc(NC(=O)OC(C)(C)C)cc1Br", + "molecularWeight": 286.169, "SO_mean": 4.053562425041666, "SO_stdev": 2.825865774358148, "T80_mean": 24.806178181208335, @@ -1687,9 +1687,9 @@ }, "0:0:85": { "key": "0:0:85", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C12H14BrNO3", + "smiles": "COC(=O)c1ccc(N2CCOCC2)c(Br)c1", + "molecularWeight": 300.15199999999993, "SO_mean": 4.564254858583333, "SO_stdev": 2.61829934762576, "T80_mean": 31.355922596291666, @@ -1697,9 +1697,9 @@ }, "0:0:86": { "key": "0:0:86", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C10H11BrO3", + "smiles": "CCOC(=O)COc1ccccc1Br", + "molecularWeight": 259.099, "SO_mean": 4.873177956416667, "SO_stdev": 3.027951336958176, "T80_mean": 36.91496780841667, @@ -1707,9 +1707,9 @@ }, "0:0:87": { "key": "0:0:87", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C9H9Br", + "smiles": "C=CCc1ccc(Br)cc1", + "molecularWeight": 197.075, "SO_mean": 5.352812906208334, "SO_stdev": 3.283176624362312, "T80_mean": 44.962704311416665, @@ -1717,9 +1717,9 @@ }, "0:0:88": { "key": "0:0:88", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C11H12BrNO", + "smiles": "O=Cc1c(Br)cccc1N1CCCC1", + "molecularWeight": 254.12699999999995, "SO_mean": 5.25876227575, "SO_stdev": 2.8268552112205523, "T80_mean": 15.939749537791668, @@ -1727,9 +1727,9 @@ }, "0:0:89": { "key": "0:0:89", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C15H23Br", + "smiles": "CCCCCCCCCc1ccc(Br)cc1", + "molecularWeight": 283.25300000000004, "SO_mean": 5.175006936208334, "SO_stdev": 3.159166715038067, "T80_mean": 41.64039599266667, @@ -1737,9 +1737,9 @@ }, "0:0:90": { "key": "0:0:90", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C10H11BrO3", + "smiles": "CCOc1c(Br)cc(C=O)cc1OC", + "molecularWeight": 259.099, "SO_mean": 4.562401840791667, "SO_stdev": 2.9668834523036747, "T80_mean": 22.7088689735, @@ -1747,9 +1747,9 @@ }, "0:0:91": { "key": "0:0:91", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H25Br", + "smiles": "CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2Br)cc1", + "molecularWeight": 345.32399999999996, "SO_mean": 3.9366538468333334, "SO_stdev": 2.660636092346328, "T80_mean": 36.611187552375, @@ -1757,9 +1757,9 @@ }, "0:0:92": { "key": "0:0:92", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C12H15BrO3", + "smiles": "COC(=O)c1cc(Br)cc(OCC(C)C)c1", + "molecularWeight": 287.153, "SO_mean": 5.070534376458333, "SO_stdev": 3.157970098388496, "T80_mean": 23.639675821374997, @@ -1767,9 +1767,9 @@ }, "0:0:93": { "key": "0:0:93", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C13H10BrFO", + "smiles": "OC(c1ccc(Br)cc1)c1cccc(F)c1", + "molecularWeight": 281.124, "SO_mean": 5.475276914166667, "SO_stdev": 3.322882486775054, "T80_mean": 41.740582394583335, @@ -1777,9 +1777,9 @@ }, "0:0:94": { "key": "0:0:94", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C13H19BrN2O4S", + "smiles": "CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(Br)cc1", + "molecularWeight": 379.276, "SO_mean": 5.74523722525, "SO_stdev": 3.3853585841252882, "T80_mean": 37.821327814125, @@ -1787,9 +1787,9 @@ }, "0:0:95": { "key": "0:0:95", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C14H10BrF3O", + "smiles": "FC(F)(F)c1ccc(OCc2ccccc2)c(Br)c1", + "molecularWeight": 331.131, "SO_mean": 4.241912588541667, "SO_stdev": 3.1835285224031207, "T80_mean": 34.20008967366667, @@ -1797,9 +1797,9 @@ }, "0:0:96": { "key": "0:0:96", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C14H7BrO2", + "smiles": "O=C1c2ccccc2C(=O)c2cc(Br)ccc21", + "molecularWeight": 287.11199999999997, "SO_mean": 7.55550933425, "SO_stdev": 3.2786713713610967, "T80_mean": 7.283155460124999, @@ -1807,9 +1807,9 @@ }, "0:0:97": { "key": "0:0:97", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C12H17BrN2O3", + "smiles": "CCCNc1cc(OCCC)c(Br)cc1[N+](=O)[O-]", + "molecularWeight": 317.18300000000005, "SO_mean": 6.952744953166667, "SO_stdev": 3.283091220449055, "T80_mean": 15.131294712041667, @@ -1817,9 +1817,9 @@ }, "0:0:98": { "key": "0:0:98", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C7H6INO", + "smiles": "NC(=O)c1ccc(I)cc1", + "molecularWeight": 247.03499999999997, "SO_mean": 5.76893207075, "SO_stdev": 3.304019970427306, "T80_mean": 43.73195682591666, @@ -1827,9 +1827,9 @@ }, "0:0:99": { "key": "0:0:99", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C9H9BrO3", + "smiles": "COc1cc(Br)ccc1CC(=O)O", + "molecularWeight": 245.07199999999997, "SO_mean": 5.321471538, "SO_stdev": 3.2502530089021695, "T80_mean": 35.13842963058333, @@ -1837,9 +1837,9 @@ }, "0:0:100": { "key": "0:0:100", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C25H15BrO", + "smiles": "Brc1ccc2c(c1)C1(c3ccccc3Oc3ccccc31)c1ccccc1-2", + "molecularWeight": 411.2980000000001, "SO_mean": 7.642873470875, "SO_stdev": 3.549669379377297, "T80_mean": 30.361559194166663, @@ -1847,9 +1847,9 @@ }, "0:1:0": { "key": "0:1:0", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C4H4BBrS", + "smiles": "Bc1ccc(Br)s1", + "molecularWeight": 174.859, "SO_mean": 5.98619517828, "SO_stdev": 2.3529540194776843, "T80_mean": 25.24393450363667, @@ -1857,9 +1857,9 @@ }, "0:1:1": { "key": "0:1:1", - "chemicalFormula": "C22H31S", - "smiles": "C1=[C+]C=C[C-]=C1CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 327.6, + "chemicalFormula": "C14H16N2O3S", + "smiles": "CC(C)COc1cc(N)c([N+](=O)[O-])cc1-c1cccs1", + "molecularWeight": 292.36, "SO_mean": 7.348904056666666, "SO_stdev": 2.4581611138830115, "T80_mean": 17.017675843333333, @@ -1867,9 +1867,9 @@ }, "0:1:2": { "key": "0:1:2", - "chemicalFormula": "C17H20N3", - "smiles": "C1=[C+]C=C[C-]=C1CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 266.4, + "chemicalFormula": "C20H30S2", + "smiles": "CCCCCCCCCCCCc1ccsc1-c1cccs1", + "molecularWeight": 334.594, "SO_mean": 4.615621132, "SO_stdev": 2.6938974700756715, "T80_mean": 35.524774040666664, @@ -1877,9 +1877,9 @@ }, "0:1:3": { "key": "0:1:3", - "chemicalFormula": "C21H22NO3", - "smiles": "C1=[C+]C=C[C-]=C1CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 336.4, + "chemicalFormula": "C14H14FNOS", + "smiles": "CCCNC(=O)c1cc(F)ccc1-c1cccs1", + "molecularWeight": 263.337, "SO_mean": 3.309294399, "SO_stdev": 1.6684639646968882, "T80_mean": 42.171617042, @@ -1887,9 +1887,9 @@ }, "0:1:4": { "key": "0:1:4", - "chemicalFormula": "C17H14NO2", - "smiles": "C1=[C+]C=C[C-]=C1CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 264.29999999999995, + "chemicalFormula": "C10H7FS", + "smiles": "Fc1cccc(-c2cccs2)c1", + "molecularWeight": 178.231, "SO_mean": 5.429741480333334, "SO_stdev": 2.1341161868260956, "T80_mean": 38.671105436666664, @@ -1897,9 +1897,9 @@ }, "0:1:5": { "key": "0:1:5", - "chemicalFormula": "C30H19", - "smiles": "C1=[C+]C=C[C-]=C1C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 379.5, + "chemicalFormula": "C9H11N3O2S2", + "smiles": "CN(C)S(=O)(=O)n1cnc(-c2cccs2)c1", + "molecularWeight": 257.34000000000003, "SO_mean": 4.933790832, "SO_stdev": 1.7900240652253587, "T80_mean": 34.971777214999996, @@ -1907,9 +1907,9 @@ }, "0:1:6": { "key": "0:1:6", - "chemicalFormula": "C26H21O2", - "smiles": "C1=[C+]C=C[C-]=C1C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 365.5, + "chemicalFormula": "C16H11NO3S", + "smiles": "O=[N+]([O-])c1ccc(Oc2ccccc2-c2cccs2)cc1", + "molecularWeight": 297.33500000000004, "SO_mean": 4.543045089666666, "SO_stdev": 2.106652976676108, "T80_mean": 21.679339182333333, @@ -1917,9 +1917,9 @@ }, "0:1:7": { "key": "0:1:7", - "chemicalFormula": "C17H14NOS", - "smiles": "C1=[C+]C=C[C-]=C1COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 280.4, + "chemicalFormula": "C15H19N3S", + "smiles": "Cc1cc(N2CCN(C)CC2)ncc1-c1cccs1", + "molecularWeight": 273.40500000000003, "SO_mean": 5.918449715, "SO_stdev": 2.517468145970746, "T80_mean": 23.804434276, @@ -1927,9 +1927,9 @@ }, "0:1:8": { "key": "0:1:8", - "chemicalFormula": "C18H18NO2", - "smiles": "C1=[C+]C=C[C-]=C1CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 292.4, + "chemicalFormula": "C12H10N2O4S", + "smiles": "COC(=O)c1cc(-c2cccs2)c(N)c([N+](=O)[O-])c1", + "molecularWeight": 278.289, "SO_mean": 5.021641667, "SO_stdev": 1.877975062115675, "T80_mean": 6.0226367776666665, @@ -1937,9 +1937,9 @@ }, "0:1:9": { "key": "0:1:9", - "chemicalFormula": "C24H26NO4", - "smiles": "C1=[C+]C=C[C-]=C1CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 392.5, + "chemicalFormula": "C22H17FS2", + "smiles": "Cc1ccc(-c2cccs2)cc1Cc1ccc(-c2ccc(F)cc2)s1", + "molecularWeight": 364.51, "SO_mean": 6.502497254666667, "SO_stdev": 2.306385409130737, "T80_mean": 46.836348103333336, @@ -1947,9 +1947,9 @@ }, "0:1:10": { "key": "0:1:10", - "chemicalFormula": "C26H29", - "smiles": "C1=[C+]C=C[C-]=C1CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 341.5, + "chemicalFormula": "C11H6N2O6S", + "smiles": "O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-c1cccs1", + "molecularWeight": 294.24399999999997, "SO_mean": 4.177186167333334, "SO_stdev": 1.7580293353598615, "T80_mean": 6.312495412333334, @@ -1957,9 +1957,9 @@ }, "0:1:11": { "key": "0:1:11", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C13H9NS3", + "smiles": "S=c1[nH]c(-c2ccc(-c3cccs3)cc2)cs1", + "molecularWeight": 275.423, "SO_mean": 9.042090415333334, "SO_stdev": 2.4234793415660594, "T80_mean": 24.19064527333333, @@ -1967,9 +1967,9 @@ }, "0:1:12": { "key": "0:1:12", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C24H20O2S", + "smiles": "c1ccc(COc2cc(OCc3ccccc3)cc(-c3cccs3)c2)cc1", + "molecularWeight": 372.48900000000003, "SO_mean": 5.857201598333333, "SO_stdev": 2.597023660076533, "T80_mean": 15.125584070666667, @@ -1977,9 +1977,9 @@ }, "0:1:13": { "key": "0:1:13", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C12H8N2OS", + "smiles": "O=c1[nH]cnc2cc(-c3cccs3)ccc12", + "molecularWeight": 228.276, "SO_mean": 7.081247948000001, "SO_stdev": 2.2680283551660887, "T80_mean": 13.079990786666665, @@ -1987,9 +1987,9 @@ }, "0:1:14": { "key": "0:1:14", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C13H12O3S", + "smiles": "COC(=O)c1ccc(OC)c(-c2cccs2)c1", + "molecularWeight": 248.303, "SO_mean": 5.621753515666666, "SO_stdev": 2.4323579489760845, "T80_mean": 26.108093292666666, @@ -1997,9 +1997,9 @@ }, "0:1:15": { "key": "0:1:15", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C16H15NO2S", + "smiles": "CCOC(=O)Cn1ccc2cc(-c3cccs3)ccc21", + "molecularWeight": 285.36800000000005, "SO_mean": 6.100496599666666, "SO_stdev": 2.822308480643437, "T80_mean": 24.055181683333334, @@ -2007,9 +2007,9 @@ }, "0:1:16": { "key": "0:1:16", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C13H14S", + "smiles": "Cc1cc(C)c(-c2cccs2)cc1C", + "molecularWeight": 202.322, "SO_mean": 4.5445502976666665, "SO_stdev": 2.5245166649010473, "T80_mean": 37.95517979666666, @@ -2017,9 +2017,9 @@ }, "0:1:17": { "key": "0:1:17", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C18H11NO5S2", + "smiles": "Nc1c(S(=O)(=O)O)cc(-c2cccs2)c2c1C(=O)c1ccccc1C2=O", + "molecularWeight": 385.42200000000014, "SO_mean": 5.469090412, "SO_stdev": 2.383667076902426, "T80_mean": 16.760506015333334, @@ -2027,9 +2027,9 @@ }, "0:1:18": { "key": "0:1:18", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C19H21NO3S", + "smiles": "CC(C)(C)OC(=O)CN1C(=O)CCc2cc(-c3cccs3)ccc21", + "molecularWeight": 343.448, "SO_mean": 7.021396048333333, "SO_stdev": 2.589235485976326, "T80_mean": 31.327407323666666, @@ -2037,9 +2037,9 @@ }, "0:1:19": { "key": "0:1:19", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C12H14N2O2S3", + "smiles": "O=S(=O)(c1ccc(-c2cccs2)s1)N1CCNCC1", + "molecularWeight": 314.4570000000001, "SO_mean": 7.046217032333334, "SO_stdev": 2.0530959593377958, "T80_mean": 23.477773368333335, @@ -2047,9 +2047,9 @@ }, "0:1:20": { "key": "0:1:20", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C17H18N2O3S", + "smiles": "O=C(NC1CCCCC1)c1ccc(-c2cccs2)c([N+](=O)[O-])c1", + "molecularWeight": 330.4090000000001, "SO_mean": 5.680226357666666, "SO_stdev": 2.1563472462851414, "T80_mean": 17.693014332, @@ -2057,9 +2057,9 @@ }, "0:1:21": { "key": "0:1:21", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C26H27FN4O2S", + "smiles": "COc1cc2c(Nc3ccc(-c4cccs4)cc3F)ncnc2cc1OCC1CCN(C)CC1", + "molecularWeight": 478.59300000000036, "SO_mean": 8.887062945333334, "SO_stdev": 0.4326301497400751, "T80_mean": 23.176672343333333, @@ -2067,9 +2067,9 @@ }, "0:1:22": { "key": "0:1:22", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C18H16N2O3S", + "smiles": "COc1ccc(CNc2ccc([N+](=O)[O-])cc2-c2cccs2)cc1", + "molecularWeight": 340.404, "SO_mean": 6.219887763, "SO_stdev": 2.357429504481956, "T80_mean": 2.861200442, @@ -2077,9 +2077,9 @@ }, "0:1:23": { "key": "0:1:23", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C15H13NO2S", + "smiles": "CCOC(=O)c1[nH]c2ccccc2c1-c1cccs1", + "molecularWeight": 271.341, "SO_mean": 5.440554436333333, "SO_stdev": 2.2025590665169568, "T80_mean": 8.484297345666667, @@ -2087,9 +2087,9 @@ }, "0:1:24": { "key": "0:1:24", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C17H12FNOS", + "smiles": "O=C(Nc1ccccc1)c1cc(F)ccc1-c1cccs1", + "molecularWeight": 297.354, "SO_mean": 2.866773947, "SO_stdev": 1.6767673938959993, "T80_mean": 31.61561126333333, @@ -2097,9 +2097,9 @@ }, "0:1:25": { "key": "0:1:25", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C15H13NOS2", + "smiles": "COc1ccc(-c2csc(C)n2)cc1-c1cccs1", + "molecularWeight": 287.409, "SO_mean": 6.282137562333333, "SO_stdev": 2.080525942190342, "T80_mean": 18.506517473333336, @@ -2107,9 +2107,9 @@ }, "0:1:26": { "key": "0:1:26", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C18H11N3O3S", + "smiles": "O=[N+]([O-])c1cccc(-c2nc(-c3ccc(-c4cccs4)cc3)no2)c1", + "molecularWeight": 349.37100000000004, "SO_mean": 8.159959995, "SO_stdev": 2.12896553833539, "T80_mean": 13.480859051333333, @@ -2117,9 +2117,9 @@ }, "0:1:27": { "key": "0:1:27", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C28H18S", + "smiles": "c1csc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c1", + "molecularWeight": 386.5190000000001, "SO_mean": 5.378385332333333, "SO_stdev": 1.9721475819053313, "T80_mean": 11.556757401666667, @@ -2127,9 +2127,9 @@ }, "0:1:28": { "key": "0:1:28", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C19H13NO2S", + "smiles": "Cc1cc(-c2cccs2)c2c(c1N)C(=O)c1ccccc1C2=O", + "molecularWeight": 319.38500000000005, "SO_mean": 4.970715244666667, "SO_stdev": 1.7276425360369876, "T80_mean": 5.518601753666666, @@ -2137,9 +2137,9 @@ }, "0:1:29": { "key": "0:1:29", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C9H8S2", + "smiles": "Cc1ccc(-c2cccs2)s1", + "molecularWeight": 180.297, "SO_mean": 7.0931499093333334, "SO_stdev": 2.0065160692068935, "T80_mean": 40.60930341666667, @@ -2147,9 +2147,9 @@ }, "0:1:30": { "key": "0:1:30", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C19H18O2S", + "smiles": "c1ccc(COCCOc2ccccc2-c2cccs2)cc1", + "molecularWeight": 310.418, "SO_mean": 3.4641132013333333, "SO_stdev": 3.025612697080902, "T80_mean": 26.668322786, @@ -2157,9 +2157,9 @@ }, "0:1:31": { "key": "0:1:31", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C26H20N2S", + "smiles": "c1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(-c3cccs3)c2)cc1", + "molecularWeight": 392.5270000000001, "SO_mean": 6.021525095, "SO_stdev": 2.607254384498902, "T80_mean": 31.982752686666668, @@ -2167,9 +2167,9 @@ }, "0:1:32": { "key": "0:1:32", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C13H10N2S", + "smiles": "Nc1ccc2cccc(-c3cccs3)c2n1", + "molecularWeight": 226.304, "SO_mean": 6.421380509666666, "SO_stdev": 2.0536010990592692, "T80_mean": 16.375663295666666, @@ -2177,9 +2177,9 @@ }, "0:1:33": { "key": "0:1:33", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C18H21NO4S", + "smiles": "CC(C)(C)OC(=O)NC(Cc1ccc(-c2cccs2)cc1)C(=O)O", + "molecularWeight": 347.43600000000004, "SO_mean": 5.388302645666666, "SO_stdev": 2.1312402625847495, "T80_mean": 39.72663295066666, @@ -2187,9 +2187,9 @@ }, "0:1:34": { "key": "0:1:34", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C24H16S", + "smiles": "c1ccc(-c2c3ccccc3c(-c3cccs3)c3ccccc23)cc1", + "molecularWeight": 336.459, "SO_mean": 5.384747095333334, "SO_stdev": 2.0197123397306895, "T80_mean": 7.128249222, @@ -2197,9 +2197,9 @@ }, "0:1:35": { "key": "0:1:35", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C16H12O2S2", + "smiles": "O=S(=O)(c1ccccc1)c1ccc(-c2cccs2)cc1", + "molecularWeight": 300.404, "SO_mean": 7.189935563333333, "SO_stdev": 2.035925318146152, "T80_mean": 37.882481856666665, @@ -2207,9 +2207,9 @@ }, "0:1:36": { "key": "0:1:36", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C15H16F3NO3S2", + "smiles": "CCN(CC)S(=O)(=O)c1ccc(OC(F)(F)F)cc1-c1cccs1", + "molecularWeight": 379.42500000000007, "SO_mean": 3.500203249, "SO_stdev": 2.1493324230464275, "T80_mean": 38.28261412533333, @@ -2217,9 +2217,9 @@ }, "0:1:37": { "key": "0:1:37", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C12H9FO3S", + "smiles": "O=C(O)COc1cc(F)ccc1-c1cccs1", + "molecularWeight": 252.26600000000002, "SO_mean": 5.394973846666667, "SO_stdev": 2.9412503976596933, "T80_mean": 37.68388773433333, @@ -2227,9 +2227,9 @@ }, "0:1:38": { "key": "0:1:38", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C18H19NO3S", + "smiles": "COc1ccc2c(c1)c(-c1cccs1)cn2C(=O)OC(C)(C)C", + "molecularWeight": 329.42100000000016, "SO_mean": 5.4272593386666665, "SO_stdev": 2.331150789448873, "T80_mean": 10.207992077333333, @@ -2237,9 +2237,9 @@ }, "0:1:39": { "key": "0:1:39", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C11H7FN2S", + "smiles": "N#Cc1ccc(-c2cccs2)c(F)c1N", + "molecularWeight": 218.25599999999994, "SO_mean": 6.844123764, "SO_stdev": 2.1125878400446174, "T80_mean": 17.179265141666665, @@ -2247,9 +2247,9 @@ }, "0:1:40": { "key": "0:1:40", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C14H10S", + "smiles": "c1csc(-c2ccc3ccccc3c2)c1", + "molecularWeight": 210.30100000000002, "SO_mean": 7.271388314666666, "SO_stdev": 2.7796676800319604, "T80_mean": 25.505517049333335, @@ -2257,9 +2257,9 @@ }, "0:1:41": { "key": "0:1:41", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C10H9N3O2S", + "smiles": "COC(=O)c1nc(-c2cccs2)cnc1N", + "molecularWeight": 235.26800000000003, "SO_mean": 7.6222736756666665, "SO_stdev": 2.175043565904764, "T80_mean": 29.244467028666666, @@ -2267,9 +2267,9 @@ }, "0:1:42": { "key": "0:1:42", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C14H14N2O2S", + "smiles": "O=[N+]([O-])c1ccc(N2CCCC2)c(-c2cccs2)c1", + "molecularWeight": 274.34499999999997, "SO_mean": 5.722328896666667, "SO_stdev": 1.8628954479750066, "T80_mean": 8.950452567, @@ -2277,9 +2277,9 @@ }, "0:1:43": { "key": "0:1:43", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C12H12N2S2", + "smiles": "CNC(=S)Nc1ccccc1-c1cccs1", + "molecularWeight": 248.376, "SO_mean": 4.308051687333333, "SO_stdev": 2.1797750748742186, "T80_mean": 27.76462170666667, @@ -2287,9 +2287,9 @@ }, "0:1:44": { "key": "0:1:44", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C10H8N4S", + "smiles": "Cc1cc(-c2cccs2)c2nnnn2c1", + "molecularWeight": 216.269, "SO_mean": 7.179655327333333, "SO_stdev": 1.9923186425481192, "T80_mean": 23.995896753666667, @@ -2297,9 +2297,9 @@ }, "0:1:45": { "key": "0:1:45", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C18H12S", + "smiles": "c1csc(-c2ccc3cc4ccccc4cc3c2)c1", + "molecularWeight": 260.361, "SO_mean": 8.726921365, "SO_stdev": 2.2322463283903233, "T80_mean": 7.225724355666666, @@ -2307,9 +2307,9 @@ }, "0:1:46": { "key": "0:1:46", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C28H22SSi", + "smiles": "c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3cccs3)c2)cc1", + "molecularWeight": 418.6370000000001, "SO_mean": 5.606825613000001, "SO_stdev": 2.167366783160503, "T80_mean": 38.404648036666664, @@ -2317,9 +2317,9 @@ }, "0:1:47": { "key": "0:1:47", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C8H6OS", + "smiles": "c1coc(-c2cccs2)c1", + "molecularWeight": 150.20199999999997, "SO_mean": 6.384854874666666, "SO_stdev": 2.1765666472725416, "T80_mean": 40.821113282000006, @@ -2327,9 +2327,9 @@ }, "0:1:48": { "key": "0:1:48", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C9H9N3S", + "smiles": "Nc1cnc(-c2cccs2)cc1N", + "molecularWeight": 191.25899999999996, "SO_mean": 6.674109198333333, "SO_stdev": 2.411166704276257, "T80_mean": 22.680464455000003, @@ -2337,9 +2337,9 @@ }, "0:1:49": { "key": "0:1:49", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C15H18N2O2S2", + "smiles": "CN1CCN(S(=O)(=O)c2ccc(-c3cccs3)cc2)CC1", + "molecularWeight": 322.4550000000001, "SO_mean": 6.522773552, "SO_stdev": 2.747770170830546, "T80_mean": 40.84093380666666, @@ -2347,9 +2347,9 @@ }, "0:1:50": { "key": "0:1:50", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C9H9N3S", + "smiles": "Cc1nc(N)ncc1-c1cccs1", + "molecularWeight": 191.25900000000001, "SO_mean": 5.146338127666667, "SO_stdev": 2.517387211007773, "T80_mean": 24.460565646666666, @@ -2357,9 +2357,9 @@ }, "0:1:51": { "key": "0:1:51", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C11H6F4OS", + "smiles": "Fc1cc(-c2cccs2)ccc1OC(F)(F)F", + "molecularWeight": 262.227, "SO_mean": 5.576476006666667, "SO_stdev": 2.276642637166481, "T80_mean": 37.386202888999996, @@ -2367,9 +2367,9 @@ }, "0:1:52": { "key": "0:1:52", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C17H13FO2S", + "smiles": "Oc1c(-c2cccs2)ccc(OCc2ccccc2)c1F", + "molecularWeight": 300.354, "SO_mean": 6.505998826666667, "SO_stdev": 2.7827374141987127, "T80_mean": 33.95722180333333, @@ -2377,9 +2377,9 @@ }, "0:1:53": { "key": "0:1:53", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C13H13NO2S2", + "smiles": "O=S(=O)(c1cccc(-c2cccs2)c1)N1CCC1", + "molecularWeight": 279.3860000000001, "SO_mean": 5.893372047333333, "SO_stdev": 2.5726092863883436, "T80_mean": 27.066534931666666, @@ -2387,9 +2387,9 @@ }, "0:1:54": { "key": "0:1:54", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C14H13N3OS", + "smiles": "NCc1nc(Cc2ccccc2-c2cccs2)no1", + "molecularWeight": 271.345, "SO_mean": 3.1338087216666666, "SO_stdev": 1.8390834274671772, "T80_mean": 47.64661589266667, @@ -2397,9 +2397,9 @@ }, "0:1:55": { "key": "0:1:55", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C12H6F3NS", + "smiles": "N#Cc1ccc(C(F)(F)F)cc1-c1cccs1", + "molecularWeight": 253.24800000000002, "SO_mean": 5.101708704, "SO_stdev": 2.252078990875068, "T80_mean": 16.439879386666664, @@ -2407,9 +2407,9 @@ }, "0:1:56": { "key": "0:1:56", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C11H8N2S", + "smiles": "N#Cc1cc(N)ccc1-c1cccs1", + "molecularWeight": 200.26600000000002, "SO_mean": 5.7574313833333335, "SO_stdev": 2.156348226022808, "T80_mean": 17.873933451333333, @@ -2417,9 +2417,9 @@ }, "0:1:57": { "key": "0:1:57", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C11H6F3NO2S", + "smiles": "O=[N+]([O-])c1cc(-c2cccs2)cc(C(F)(F)F)c1", + "molecularWeight": 273.23499999999996, "SO_mean": 6.212310869333333, "SO_stdev": 2.3838116185139695, "T80_mean": 11.078261646, @@ -2427,9 +2427,9 @@ }, "0:1:58": { "key": "0:1:58", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C13H8N2O2S", + "smiles": "O=[N+]([O-])c1ccc(-c2cccs2)c2cccnc12", + "molecularWeight": 256.286, "SO_mean": 5.624246477333333, "SO_stdev": 1.7941897608276498, "T80_mean": 6.13932822, @@ -2437,9 +2437,9 @@ }, "0:1:59": { "key": "0:1:59", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C13H14O2S2", + "smiles": "CCCS(=O)(=O)c1cccc(-c2cccs2)c1", + "molecularWeight": 266.387, "SO_mean": 5.880548436666667, "SO_stdev": 2.6517788839690604, "T80_mean": 32.82947506666667, @@ -2447,9 +2447,9 @@ }, "0:1:60": { "key": "0:1:60", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C9H3F4NS", + "smiles": "Fc1nc(F)c(F)c(-c2cccs2)c1F", + "molecularWeight": 233.18900000000002, "SO_mean": 5.731706403666666, "SO_stdev": 2.029205169656731, "T80_mean": 13.684071001666666, @@ -2457,9 +2457,9 @@ }, "0:1:61": { "key": "0:1:61", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C12H12N2O2S", + "smiles": "COC(=O)c1cc(-c2cccs2)cc(N)c1N", + "molecularWeight": 248.307, "SO_mean": 7.176109295333333, "SO_stdev": 2.2445555741517795, "T80_mean": 14.094243238333334, @@ -2467,9 +2467,9 @@ }, "0:1:62": { "key": "0:1:62", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C18H23N3O4S", + "smiles": "CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2cccs2)cn1", + "molecularWeight": 377.46600000000007, "SO_mean": 6.309026006666667, "SO_stdev": 2.2634490431291496, "T80_mean": 11.687997559666668, @@ -2477,9 +2477,9 @@ }, "0:1:63": { "key": "0:1:63", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C18H12FNS", + "smiles": "Fc1ccccc1-c1cc2cc(-c3cccs3)ccc2[nH]1", + "molecularWeight": 293.366, "SO_mean": 8.366899506000001, "SO_stdev": 2.9067252304175635, "T80_mean": 34.34707157666667, @@ -2487,9 +2487,9 @@ }, "0:1:64": { "key": "0:1:64", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C20H22OS", + "smiles": "Oc1ccc(-c2cccs2)cc1C12CC3CC(CC(C3)C1)C2", + "molecularWeight": 310.46200000000005, "SO_mean": 6.320847222, "SO_stdev": 2.6286017473160856, "T80_mean": 33.85670000033333, @@ -2497,9 +2497,9 @@ }, "0:1:65": { "key": "0:1:65", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C14H10N2OS", + "smiles": "c1cncc(Oc2ccc(-c3cccs3)cn2)c1", + "molecularWeight": 254.31400000000002, "SO_mean": 5.9661689896666665, "SO_stdev": 2.5007073220413174, "T80_mean": 30.273736539999998, @@ -2507,9 +2507,9 @@ }, "0:1:66": { "key": "0:1:66", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C13H9FO2S", + "smiles": "O=C(O)C=Cc1ccc(-c2cccs2)c(F)c1", + "molecularWeight": 248.278, "SO_mean": 9.212254603, "SO_stdev": 2.053321254294507, "T80_mean": 8.103857456333333, @@ -2517,9 +2517,9 @@ }, "0:1:67": { "key": "0:1:67", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C15H19NO2S2", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(-c2cccs2)c1", + "molecularWeight": 309.45599999999996, "SO_mean": 5.965146697333334, "SO_stdev": 2.0305141819581785, "T80_mean": 27.15486500333333, @@ -2527,9 +2527,9 @@ }, "0:1:68": { "key": "0:1:68", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C17H10F3NO3S", + "smiles": "O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2cccs2)cc1", + "molecularWeight": 365.33200000000005, "SO_mean": 6.422929792666667, "SO_stdev": 2.3944387818192383, "T80_mean": 8.939408143666666, @@ -2537,9 +2537,9 @@ }, "0:1:69": { "key": "0:1:69", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C8H4N2S2", + "smiles": "N#Cc1csc(-c2cccs2)n1", + "molecularWeight": 192.268, "SO_mean": 6.399268639, "SO_stdev": 2.196254190239156, "T80_mean": 16.842942983333334, @@ -2547,9 +2547,9 @@ }, "0:1:70": { "key": "0:1:70", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C17H21NO2S", + "smiles": "CC(NC(=O)OC(C)(C)C)c1ccc(-c2cccs2)cc1", + "molecularWeight": 303.42699999999996, "SO_mean": 6.125234396333333, "SO_stdev": 2.631415774608204, "T80_mean": 41.74641960933334, @@ -2557,9 +2557,9 @@ }, "0:1:71": { "key": "0:1:71", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C17H17NO2S", + "smiles": "CC(C)(C)OC(=O)n1ccc2ccc(-c3cccs3)cc21", + "molecularWeight": 299.39500000000004, "SO_mean": 6.741455870666667, "SO_stdev": 2.2601009918431427, "T80_mean": 28.329814186666667, @@ -2567,9 +2567,9 @@ }, "0:1:72": { "key": "0:1:72", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C15H11NO2S2", + "smiles": "O=C(O)c1csc(Cc2ccccc2-c2cccs2)n1", + "molecularWeight": 301.392, "SO_mean": 3.357025533333333, "SO_stdev": 1.5203014571524147, "T80_mean": 22.262192685666665, @@ -2577,9 +2577,9 @@ }, "0:1:73": { "key": "0:1:73", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C16H22S2", + "smiles": "CCCCCCCCc1ccsc1-c1cccs1", + "molecularWeight": 278.48600000000005, "SO_mean": 4.013278029333333, "SO_stdev": 2.0002188410668444, "T80_mean": 27.447636981999995, @@ -2587,9 +2587,9 @@ }, "0:1:74": { "key": "0:1:74", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C22H25NO4S", + "smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(-c3cccs3)ccc1O2", + "molecularWeight": 399.51200000000006, "SO_mean": 6.441322993333333, "SO_stdev": 2.7144375417792332, "T80_mean": 19.525466396333332, @@ -2597,9 +2597,9 @@ }, "0:1:75": { "key": "0:1:75", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C13H15NO3S2", + "smiles": "CCNS(=O)(=O)c1cc(-c2cccs2)ccc1OC", + "molecularWeight": 297.40100000000007, "SO_mean": 6.325059072999999, "SO_stdev": 2.0434858020290627, "T80_mean": 21.022716465, @@ -2607,9 +2607,9 @@ }, "0:1:76": { "key": "0:1:76", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C15H18S2", + "smiles": "CCCCSCc1ccccc1-c1cccs1", + "molecularWeight": 262.443, "SO_mean": 3.867229968, "SO_stdev": 2.054297496813672, "T80_mean": 37.68828959266667, @@ -2617,9 +2617,9 @@ }, "0:1:77": { "key": "0:1:77", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C23H20N2O3S", + "smiles": "Cc1noc(-c2ccc(-c3cccs3)cc2)c1NC(=O)OC(C)c1ccccc1", + "molecularWeight": 404.49100000000016, "SO_mean": 8.717505377333334, "SO_stdev": 2.783696439236384, "T80_mean": 33.983938619999996, @@ -2627,9 +2627,9 @@ }, "0:1:78": { "key": "0:1:78", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C7H7N3S", + "smiles": "Nc1cc(-c2cccs2)[nH]n1", + "molecularWeight": 165.221, "SO_mean": 5.5022693343333335, "SO_stdev": 2.707272620563913, "T80_mean": 22.280770873333335, @@ -2637,9 +2637,9 @@ }, "0:1:79": { "key": "0:1:79", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C28H38S", + "smiles": "c1csc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c1", + "molecularWeight": 406.67900000000026, "SO_mean": 3.387186248666667, "SO_stdev": 2.206313373507766, "T80_mean": 43.26476634066666, @@ -2647,9 +2647,9 @@ }, "0:1:80": { "key": "0:1:80", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C15H18N2O2S2", + "smiles": "CC(C)(C)OC(=O)N1CCc2nc(-c3cccs3)sc2C1", + "molecularWeight": 322.45500000000004, "SO_mean": 7.271447703333333, "SO_stdev": 2.3624470899839514, "T80_mean": 31.294978953666668, @@ -2657,9 +2657,9 @@ }, "0:1:81": { "key": "0:1:81", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C10H8O2S", + "smiles": "Oc1ccc(O)c(-c2cccs2)c1", + "molecularWeight": 192.239, "SO_mean": 4.505159119333333, "SO_stdev": 2.2246354249483042, "T80_mean": 25.35309605, @@ -2667,9 +2667,9 @@ }, "0:1:82": { "key": "0:1:82", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C18H19FN2S", + "smiles": "Cc1nc2cc(-c3cccs3)c(F)cc2n1C1CCCCC1", + "molecularWeight": 314.4290000000002, "SO_mean": 6.294141383666667, "SO_stdev": 2.5772272970824885, "T80_mean": 14.927985162666666, @@ -2677,9 +2677,9 @@ }, "0:1:83": { "key": "0:1:83", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C22H17NS", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(-c3cccs3)cc2)cc1", + "molecularWeight": 327.452, "SO_mean": 9.543991193, "SO_stdev": 2.032061112575287, "T80_mean": 21.690658662333334, @@ -2687,9 +2687,9 @@ }, "0:1:84": { "key": "0:1:84", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C16H19NO2S", + "smiles": "Cc1ccc(NC(=O)OC(C)(C)C)cc1-c1cccs1", + "molecularWeight": 289.4, "SO_mean": 4.466736612, "SO_stdev": 2.1958931515457163, "T80_mean": 13.833765618666668, @@ -2697,9 +2697,9 @@ }, "0:1:85": { "key": "0:1:85", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C16H17NO3S", + "smiles": "COC(=O)c1ccc(N2CCOCC2)c(-c2cccs2)c1", + "molecularWeight": 303.3829999999999, "SO_mean": 5.099074111666667, "SO_stdev": 2.5385823038981554, "T80_mean": 31.431229843666667, @@ -2707,9 +2707,9 @@ }, "0:1:86": { "key": "0:1:86", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C14H14O3S", + "smiles": "CCOC(=O)COc1ccccc1-c1cccs1", + "molecularWeight": 262.33, "SO_mean": 5.349046884666667, "SO_stdev": 2.377569703812461, "T80_mean": 36.20481562, @@ -2717,9 +2717,9 @@ }, "0:1:87": { "key": "0:1:87", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C13H12S", + "smiles": "C=CCc1ccc(-c2cccs2)cc1", + "molecularWeight": 200.30599999999998, "SO_mean": 6.105196844000001, "SO_stdev": 2.0477382566190854, "T80_mean": 44.11584721333333, @@ -2727,9 +2727,9 @@ }, "0:1:88": { "key": "0:1:88", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C15H15NOS", + "smiles": "O=Cc1c(-c2cccs2)cccc1N1CCCC1", + "molecularWeight": 257.35799999999995, "SO_mean": 5.175416437666667, "SO_stdev": 1.5714089811413496, "T80_mean": 17.77108478, @@ -2737,9 +2737,9 @@ }, "0:1:89": { "key": "0:1:89", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C19H26S", + "smiles": "CCCCCCCCCc1ccc(-c2cccs2)cc1", + "molecularWeight": 286.48400000000004, "SO_mean": 6.060775682333333, "SO_stdev": 2.4009409268894166, "T80_mean": 41.631256783333335, @@ -2747,9 +2747,9 @@ }, "0:1:90": { "key": "0:1:90", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C14H14O3S", + "smiles": "CCOc1c(OC)cc(C=O)cc1-c1cccs1", + "molecularWeight": 262.33, "SO_mean": 4.780664247333333, "SO_stdev": 1.8999305157299375, "T80_mean": 11.814107392666665, @@ -2757,9 +2757,9 @@ }, "0:1:91": { "key": "0:1:91", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C24H28S", + "smiles": "CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2cccs2)cc1", + "molecularWeight": 348.555, "SO_mean": 4.453772383666666, "SO_stdev": 2.5406614334294737, "T80_mean": 37.71233653666666, @@ -2767,9 +2767,9 @@ }, "0:1:92": { "key": "0:1:92", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C16H18O3S", + "smiles": "COC(=O)c1cc(OCC(C)C)cc(-c2cccs2)c1", + "molecularWeight": 290.384, "SO_mean": 5.451079844, "SO_stdev": 2.1133231931642316, "T80_mean": 14.008712881, @@ -2777,9 +2777,9 @@ }, "0:1:93": { "key": "0:1:93", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C17H13FOS", + "smiles": "OC(c1ccc(-c2cccs2)cc1)c1cccc(F)c1", + "molecularWeight": 284.355, "SO_mean": 6.416186132333333, "SO_stdev": 2.534804130336535, "T80_mean": 43.526099953333336, @@ -2787,9 +2787,9 @@ }, "0:1:94": { "key": "0:1:94", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C17H22N2O4S2", + "smiles": "CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2cccs2)cc1", + "molecularWeight": 382.50700000000006, "SO_mean": 6.580956702999999, "SO_stdev": 2.8292257124263127, "T80_mean": 35.79978095333333, @@ -2797,9 +2797,9 @@ }, "0:1:95": { "key": "0:1:95", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C18H13F3OS", + "smiles": "FC(F)(F)c1ccc(OCc2ccccc2)c(-c2cccs2)c1", + "molecularWeight": 334.362, "SO_mean": 4.049687143, "SO_stdev": 3.1195553697300222, "T80_mean": 35.906004144, @@ -2807,9 +2807,9 @@ }, "0:1:96": { "key": "0:1:96", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C18H10O2S", + "smiles": "O=C1c2ccccc2C(=O)c2cc(-c3cccs3)ccc21", + "molecularWeight": 290.343, "SO_mean": 8.617623649333334, "SO_stdev": 1.9570956636211068, "T80_mean": -4.368789216000001, @@ -2817,9 +2817,9 @@ }, "0:1:97": { "key": "0:1:97", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C16H20N2O3S", + "smiles": "CCCNc1cc(OCCC)c(-c2cccs2)cc1[N+](=O)[O-]", + "molecularWeight": 320.41400000000004, "SO_mean": 7.513381138333333, "SO_stdev": 2.4361848576895495, "T80_mean": 17.30033362, @@ -2827,9 +2827,9 @@ }, "0:1:98": { "key": "0:1:98", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C11H9NOS", + "smiles": "NC(=O)c1ccc(-c2cccs2)cc1", + "molecularWeight": 203.266, "SO_mean": 6.950350555666667, "SO_stdev": 2.302465323442602, "T80_mean": 48.26058426333333, @@ -2837,9 +2837,9 @@ }, "0:1:99": { "key": "0:1:99", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C13H12O3S", + "smiles": "COc1cc(-c2cccs2)ccc1CC(=O)O", + "molecularWeight": 248.30299999999997, "SO_mean": 6.286353665, "SO_stdev": 2.462763199077907, "T80_mean": 33.780378254666665, @@ -2847,9 +2847,9 @@ }, "0:1:100": { "key": "0:1:100", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C29H18OS", + "smiles": "c1csc(-c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2ccccc2-3)c1", + "molecularWeight": 414.5290000000001, "SO_mean": 8.849496847, "SO_stdev": 2.311231456474031, "T80_mean": 33.83715802333333, @@ -2857,9 +2857,9 @@ }, "0:2:0": { "key": "0:2:0", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C4H4BBrSe", + "smiles": "Bc1ccc(Br)[se]1", + "molecularWeight": 221.752, "SO_mean": 6.11272987555, "SO_stdev": 2.3460556912332726, "T80_mean": 15.525220389403334, @@ -2867,9 +2867,9 @@ }, "0:2:1": { "key": "0:2:1", - "chemicalFormula": "C22H31S", - "smiles": "C1=[C+]C=[C-]C=C1CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 327.6, + "chemicalFormula": "C14H16N2O3Se", + "smiles": "CC(C)COc1cc(N)c([N+](=O)[O-])cc1-c1ccc[se]1", + "molecularWeight": 339.253, "SO_mean": 7.005282764666667, "SO_stdev": 2.7696427612376953, "T80_mean": 17.438582256666667, @@ -2877,9 +2877,9 @@ }, "0:2:2": { "key": "0:2:2", - "chemicalFormula": "C17H20N3", - "smiles": "C1=[C+]C=[C-]C=C1CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 266.4, + "chemicalFormula": "C20H30SSe", + "smiles": "CCCCCCCCCCCCc1ccsc1-c1ccc[se]1", + "molecularWeight": 381.48699999999997, "SO_mean": 4.358456657333334, "SO_stdev": 2.101148543982315, "T80_mean": 10.141431432333334, @@ -2887,9 +2887,9 @@ }, "0:2:3": { "key": "0:2:3", - "chemicalFormula": "C21H22NO3", - "smiles": "C1=[C+]C=[C-]C=C1CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 336.4, + "chemicalFormula": "C14H14FNOSe", + "smiles": "CCCNC(=O)c1cc(F)ccc1-c1ccc[se]1", + "molecularWeight": 310.22999999999996, "SO_mean": 3.6818848346666666, "SO_stdev": 2.266544104046584, "T80_mean": 13.055189404333333, @@ -2897,9 +2897,9 @@ }, "0:2:4": { "key": "0:2:4", - "chemicalFormula": "C17H14NO2", - "smiles": "C1=[C+]C=[C-]C=C1CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 264.29999999999995, + "chemicalFormula": "C10H7FSe", + "smiles": "Fc1cccc(-c2ccc[se]2)c1", + "molecularWeight": 225.12399999999997, "SO_mean": 5.378091256666667, "SO_stdev": 2.3177452649755144, "T80_mean": 18.003406690333332, @@ -2907,9 +2907,9 @@ }, "0:2:5": { "key": "0:2:5", - "chemicalFormula": "C30H19", - "smiles": "C1=[C+]C=[C-]C=C1C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 379.5, + "chemicalFormula": "C9H11N3O2SSe", + "smiles": "CN(C)S(=O)(=O)n1cnc(-c2ccc[se]2)c1", + "molecularWeight": 304.233, "SO_mean": 5.709519941333333, "SO_stdev": 2.3036403323789463, "T80_mean": 25.307464953333334, @@ -2917,9 +2917,9 @@ }, "0:2:6": { "key": "0:2:6", - "chemicalFormula": "C26H21O2", - "smiles": "C1=[C+]C=[C-]C=C1C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 365.5, + "chemicalFormula": "C16H11NO3Se", + "smiles": "O=[N+]([O-])c1ccc(Oc2ccccc2-c2ccc[se]2)cc1", + "molecularWeight": 344.228, "SO_mean": 4.390760594333333, "SO_stdev": 2.0345152992099065, "T80_mean": 19.483136443333333, @@ -2927,9 +2927,9 @@ }, "0:2:7": { "key": "0:2:7", - "chemicalFormula": "C17H14NOS", - "smiles": "C1=[C+]C=[C-]C=C1COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 280.4, + "chemicalFormula": "C15H19N3Se", + "smiles": "Cc1cc(N2CCN(C)CC2)ncc1-c1ccc[se]1", + "molecularWeight": 320.298, "SO_mean": 5.819056118, "SO_stdev": 2.5649320784263168, "T80_mean": 13.240881578333335, @@ -2937,9 +2937,9 @@ }, "0:2:8": { "key": "0:2:8", - "chemicalFormula": "C18H18NO2", - "smiles": "C1=[C+]C=[C-]C=C1CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 292.4, + "chemicalFormula": "C12H10N2O4Se", + "smiles": "COC(=O)c1cc(-c2ccc[se]2)c(N)c([N+](=O)[O-])c1", + "molecularWeight": 325.1820000000001, "SO_mean": 4.796026442666666, "SO_stdev": 2.39521820996973, "T80_mean": 8.342027963, @@ -2947,9 +2947,9 @@ }, "0:2:9": { "key": "0:2:9", - "chemicalFormula": "C24H26NO4", - "smiles": "C1=[C+]C=[C-]C=C1CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 392.5, + "chemicalFormula": "C22H17FSSe", + "smiles": "Cc1ccc(-c2ccc[se]2)cc1Cc1ccc(-c2ccc(F)cc2)s1", + "molecularWeight": 411.4030000000001, "SO_mean": 6.88724632, "SO_stdev": 1.9590130239886783, "T80_mean": 31.582341386666666, @@ -2957,9 +2957,9 @@ }, "0:2:10": { "key": "0:2:10", - "chemicalFormula": "C26H29", - "smiles": "C1=[C+]C=[C-]C=C1CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 341.5, + "chemicalFormula": "C11H6N2O6Se", + "smiles": "O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-c1ccc[se]1", + "molecularWeight": 341.13699999999994, "SO_mean": 4.162933521, "SO_stdev": 1.6813648518179432, "T80_mean": 11.655114521333333, @@ -2967,9 +2967,9 @@ }, "0:2:11": { "key": "0:2:11", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C13H9NS2Se", + "smiles": "S=c1[nH]c(-c2ccc(-c3ccc[se]3)cc2)cs1", + "molecularWeight": 322.31600000000003, "SO_mean": 8.861931099, "SO_stdev": 2.119732894179763, "T80_mean": 6.184772605666666, @@ -2977,9 +2977,9 @@ }, "0:2:12": { "key": "0:2:12", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C24H20O2Se", + "smiles": "c1ccc(COc2cc(OCc3ccccc3)cc(-c3ccc[se]3)c2)cc1", + "molecularWeight": 419.382, "SO_mean": 6.038770214333333, "SO_stdev": 2.5615855516495314, "T80_mean": 10.920288809333334, @@ -2987,9 +2987,9 @@ }, "0:2:13": { "key": "0:2:13", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C12H8N2OSe", + "smiles": "O=c1[nH]cnc2cc(-c3ccc[se]3)ccc12", + "molecularWeight": 275.16900000000004, "SO_mean": 6.982246125, "SO_stdev": 2.3412887270884304, "T80_mean": 13.220290601666667, @@ -2997,9 +2997,9 @@ }, "0:2:14": { "key": "0:2:14", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C13H12O3Se", + "smiles": "COC(=O)c1ccc(OC)c(-c2ccc[se]2)c1", + "molecularWeight": 295.19599999999997, "SO_mean": 5.6703142636666675, "SO_stdev": 2.247112876318443, "T80_mean": 13.380790367000001, @@ -3007,9 +3007,9 @@ }, "0:2:15": { "key": "0:2:15", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C16H15NO2Se", + "smiles": "CCOC(=O)Cn1ccc2cc(-c3ccc[se]3)ccc21", + "molecularWeight": 332.261, "SO_mean": 6.133055766999999, "SO_stdev": 2.369221260478701, "T80_mean": 6.817378337, @@ -3017,9 +3017,9 @@ }, "0:2:16": { "key": "0:2:16", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C13H14Se", + "smiles": "Cc1cc(C)c(-c2ccc[se]2)cc1C", + "molecularWeight": 249.21499999999997, "SO_mean": 4.659210248, "SO_stdev": 2.299304729910135, "T80_mean": 12.085125237, @@ -3027,9 +3027,9 @@ }, "0:2:17": { "key": "0:2:17", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C18H11NO5SSe", + "smiles": "Nc1c(S(=O)(=O)O)cc(-c2ccc[se]2)c2c1C(=O)c1ccccc1C2=O", + "molecularWeight": 432.3150000000002, "SO_mean": 6.1036010513333325, "SO_stdev": 2.3681560772512853, "T80_mean": 17.271048274333335, @@ -3037,9 +3037,9 @@ }, "0:2:18": { "key": "0:2:18", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C19H21NO3Se", + "smiles": "CC(C)(C)OC(=O)CN1C(=O)CCc2cc(-c3ccc[se]3)ccc21", + "molecularWeight": 390.34099999999995, "SO_mean": 6.868455618, "SO_stdev": 2.0824494978985086, "T80_mean": 15.412666753333333, @@ -3047,9 +3047,9 @@ }, "0:2:19": { "key": "0:2:19", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C12H14N2O2S2Se", + "smiles": "O=S(=O)(c1ccc(-c2ccc[se]2)s1)N1CCNCC1", + "molecularWeight": 361.35000000000014, "SO_mean": 7.348002221000001, "SO_stdev": 2.4490093869293634, "T80_mean": 14.891562900333334, @@ -3057,9 +3057,9 @@ }, "0:2:20": { "key": "0:2:20", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C17H18N2O3Se", + "smiles": "O=C(NC1CCCCC1)c1ccc(-c2ccc[se]2)c([N+](=O)[O-])c1", + "molecularWeight": 377.30200000000013, "SO_mean": 5.6137777170000005, "SO_stdev": 2.0695460034881004, "T80_mean": 11.666013330333334, @@ -3067,9 +3067,9 @@ }, "0:2:21": { "key": "0:2:21", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C26H27FN4O2Se", + "smiles": "COc1cc2c(Nc3ccc(-c4ccc[se]4)cc3F)ncnc2cc1OCC1CCN(C)CC1", + "molecularWeight": 525.4860000000003, "SO_mean": 8.545745124333333, "SO_stdev": 4.0139182324483595, "T80_mean": 15.460255427666667, @@ -3077,9 +3077,9 @@ }, "0:2:22": { "key": "0:2:22", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C18H16N2O3Se", + "smiles": "COc1ccc(CNc2ccc([N+](=O)[O-])cc2-c2ccc[se]2)cc1", + "molecularWeight": 387.29699999999997, "SO_mean": 5.602645003666666, "SO_stdev": 2.3301315380428615, "T80_mean": 6.247500323666667, @@ -3087,9 +3087,9 @@ }, "0:2:23": { "key": "0:2:23", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C15H13NO2Se", + "smiles": "CCOC(=O)c1[nH]c2ccccc2c1-c1ccc[se]1", + "molecularWeight": 318.234, "SO_mean": 5.379322602999999, "SO_stdev": 2.19284924134554, "T80_mean": -2.2398195023333334, @@ -3097,9 +3097,9 @@ }, "0:2:24": { "key": "0:2:24", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C17H12FNOSe", + "smiles": "O=C(Nc1ccccc1)c1cc(F)ccc1-c1ccc[se]1", + "molecularWeight": 344.24699999999996, "SO_mean": 4.0149021209999995, "SO_stdev": 1.9025288881782514, "T80_mean": 15.686493496666666, @@ -3107,9 +3107,9 @@ }, "0:2:25": { "key": "0:2:25", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C15H13NOSSe", + "smiles": "COc1ccc(-c2csc(C)n2)cc1-c1ccc[se]1", + "molecularWeight": 334.30199999999996, "SO_mean": 6.283970618333334, "SO_stdev": 2.7363413713937628, "T80_mean": 8.972472320333333, @@ -3117,9 +3117,9 @@ }, "0:2:26": { "key": "0:2:26", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C18H11N3O3Se", + "smiles": "O=[N+]([O-])c1cccc(-c2nc(-c3ccc(-c4ccc[se]4)cc3)no2)c1", + "molecularWeight": 396.264, "SO_mean": 8.260321102666667, "SO_stdev": 2.947695438589056, "T80_mean": 8.769858766333334, @@ -3127,9 +3127,9 @@ }, "0:2:27": { "key": "0:2:27", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C28H18Se", + "smiles": "c1c[se]c(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c1", + "molecularWeight": 433.41200000000015, "SO_mean": 6.105223275666667, "SO_stdev": 2.11404756637024, "T80_mean": 29.81104025333333, @@ -3137,9 +3137,9 @@ }, "0:2:28": { "key": "0:2:28", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C19H13NO2Se", + "smiles": "Cc1cc(-c2ccc[se]2)c2c(c1N)C(=O)c1ccccc1C2=O", + "molecularWeight": 366.2780000000001, "SO_mean": 5.814810162333333, "SO_stdev": 2.2151513322158443, "T80_mean": 14.121304002333332, @@ -3147,9 +3147,9 @@ }, "0:2:29": { "key": "0:2:29", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C9H8SSe", + "smiles": "Cc1ccc(-c2ccc[se]2)s1", + "molecularWeight": 227.19, "SO_mean": 7.310459909666666, "SO_stdev": 1.974910577497245, "T80_mean": 29.884561095333336, @@ -3157,9 +3157,9 @@ }, "0:2:30": { "key": "0:2:30", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C19H18O2Se", + "smiles": "c1ccc(COCCOc2ccccc2-c2ccc[se]2)cc1", + "molecularWeight": 357.31100000000004, "SO_mean": 4.3935108430000005, "SO_stdev": 1.5526885002906028, "T80_mean": 11.063544079000001, @@ -3167,9 +3167,9 @@ }, "0:2:31": { "key": "0:2:31", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C26H20N2Se", + "smiles": "c1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(-c3ccc[se]3)c2)cc1", + "molecularWeight": 439.4200000000001, "SO_mean": 6.368396879, "SO_stdev": 2.809302369101004, "T80_mean": 22.86409349666667, @@ -3177,9 +3177,9 @@ }, "0:2:32": { "key": "0:2:32", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C13H10N2Se", + "smiles": "Nc1ccc2cccc(-c3ccc[se]3)c2n1", + "molecularWeight": 273.197, "SO_mean": 6.603515831999999, "SO_stdev": 2.059366271154524, "T80_mean": 8.930224081, @@ -3187,9 +3187,9 @@ }, "0:2:33": { "key": "0:2:33", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C18H21NO4Se", + "smiles": "CC(C)(C)OC(=O)NC(Cc1ccc(-c2ccc[se]2)cc1)C(=O)O", + "molecularWeight": 394.32900000000006, "SO_mean": 5.978305459666667, "SO_stdev": 2.407805501245207, "T80_mean": 22.083900913000004, @@ -3197,9 +3197,9 @@ }, "0:2:34": { "key": "0:2:34", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C24H16Se", + "smiles": "c1ccc(-c2c3ccccc3c(-c3ccc[se]3)c3ccccc23)cc1", + "molecularWeight": 383.35200000000003, "SO_mean": 5.316869426333333, "SO_stdev": 1.9005138689254448, "T80_mean": 10.093675068666666, @@ -3207,9 +3207,9 @@ }, "0:2:35": { "key": "0:2:35", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C16H12O2SSe", + "smiles": "O=S(=O)(c1ccccc1)c1ccc(-c2ccc[se]2)cc1", + "molecularWeight": 347.29699999999997, "SO_mean": 7.103073816666666, "SO_stdev": 1.760691761087788, "T80_mean": 26.391848985666666, @@ -3217,9 +3217,9 @@ }, "0:2:36": { "key": "0:2:36", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C15H16F3NO3SSe", + "smiles": "CCN(CC)S(=O)(=O)c1ccc(OC(F)(F)F)cc1-c1ccc[se]1", + "molecularWeight": 426.31800000000004, "SO_mean": 4.300410421333333, "SO_stdev": 2.5116583228871354, "T80_mean": 22.717406843333332, @@ -3227,9 +3227,9 @@ }, "0:2:37": { "key": "0:2:37", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C12H9FO3Se", + "smiles": "O=C(O)COc1cc(F)ccc1-c1ccc[se]1", + "molecularWeight": 299.159, "SO_mean": 4.913803071999999, "SO_stdev": 2.038582168258791, "T80_mean": 12.531271016, @@ -3237,9 +3237,9 @@ }, "0:2:38": { "key": "0:2:38", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C18H19NO3Se", + "smiles": "COc1ccc2c(c1)c(-c1ccc[se]1)cn2C(=O)OC(C)(C)C", + "molecularWeight": 376.3140000000002, "SO_mean": 5.999030746, "SO_stdev": 2.559614167695555, "T80_mean": 7.3400548583333345, @@ -3247,9 +3247,9 @@ }, "0:2:39": { "key": "0:2:39", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C11H7FN2Se", + "smiles": "N#Cc1ccc(-c2ccc[se]2)c(F)c1N", + "molecularWeight": 265.14899999999994, "SO_mean": 6.984292444666667, "SO_stdev": 2.436206354176382, "T80_mean": 8.144877488666667, @@ -3257,9 +3257,9 @@ }, "0:2:40": { "key": "0:2:40", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C14H10Se", + "smiles": "c1c[se]c(-c2ccc3ccccc3c2)c1", + "molecularWeight": 257.194, "SO_mean": 7.032252464333332, "SO_stdev": 2.44768020352553, "T80_mean": 5.374461063000001, @@ -3267,9 +3267,9 @@ }, "0:2:41": { "key": "0:2:41", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C10H9N3O2Se", + "smiles": "COC(=O)c1nc(-c2ccc[se]2)cnc1N", + "molecularWeight": 282.16100000000006, "SO_mean": 7.953284813333333, "SO_stdev": 2.2619563318717315, "T80_mean": 17.200352190666667, @@ -3277,9 +3277,9 @@ }, "0:2:42": { "key": "0:2:42", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C14H14N2O2Se", + "smiles": "O=[N+]([O-])c1ccc(N2CCCC2)c(-c2ccc[se]2)c1", + "molecularWeight": 321.23799999999994, "SO_mean": 5.996678592666666, "SO_stdev": 2.139181082449133, "T80_mean": 4.665918889666667, @@ -3287,9 +3287,9 @@ }, "0:2:43": { "key": "0:2:43", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C12H12N2SSe", + "smiles": "CNC(=S)Nc1ccccc1-c1ccc[se]1", + "molecularWeight": 295.269, "SO_mean": 4.701879618333334, "SO_stdev": 1.9986138214652456, "T80_mean": 10.275990303999999, @@ -3297,9 +3297,9 @@ }, "0:2:44": { "key": "0:2:44", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C10H8N4Se", + "smiles": "Cc1cc(-c2ccc[se]2)c2nnnn2c1", + "molecularWeight": 263.162, "SO_mean": 7.135474972666667, "SO_stdev": 2.127314144237031, "T80_mean": 28.637562067666664, @@ -3307,9 +3307,9 @@ }, "0:2:45": { "key": "0:2:45", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C18H12Se", + "smiles": "c1c[se]c(-c2ccc3cc4ccccc4cc3c2)c1", + "molecularWeight": 307.2540000000001, "SO_mean": 9.736445417333334, "SO_stdev": 2.611206719620556, "T80_mean": 14.720004699999999, @@ -3317,9 +3317,9 @@ }, "0:2:46": { "key": "0:2:46", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C28H22SeSi", + "smiles": "c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3ccc[se]3)c2)cc1", + "molecularWeight": 465.5300000000001, "SO_mean": 5.932185416, "SO_stdev": 2.2663768241650137, "T80_mean": 25.478896533333337, @@ -3327,9 +3327,9 @@ }, "0:2:47": { "key": "0:2:47", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C8H6OSe", + "smiles": "c1coc(-c2ccc[se]2)c1", + "molecularWeight": 197.09499999999997, "SO_mean": 6.461345665666666, "SO_stdev": 1.8640586912743293, "T80_mean": 32.11290019533333, @@ -3337,9 +3337,9 @@ }, "0:2:48": { "key": "0:2:48", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C9H9N3Se", + "smiles": "Nc1cnc(-c2ccc[se]2)cc1N", + "molecularWeight": 238.15199999999996, "SO_mean": 7.188240763666667, "SO_stdev": 2.078417593633723, "T80_mean": 21.664767516666668, @@ -3347,9 +3347,9 @@ }, "0:2:49": { "key": "0:2:49", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C15H18N2O2SSe", + "smiles": "CN1CCN(S(=O)(=O)c2ccc(-c3ccc[se]3)cc2)CC1", + "molecularWeight": 369.34800000000007, "SO_mean": 6.867563541666667, "SO_stdev": 2.0036066073258123, "T80_mean": 19.487212743333334, @@ -3357,9 +3357,9 @@ }, "0:2:50": { "key": "0:2:50", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C9H9N3Se", + "smiles": "Cc1nc(N)ncc1-c1ccc[se]1", + "molecularWeight": 238.152, "SO_mean": 4.963124961666666, "SO_stdev": 2.231335020534512, "T80_mean": 15.194048469666667, @@ -3367,9 +3367,9 @@ }, "0:2:51": { "key": "0:2:51", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C11H6F4OSe", + "smiles": "Fc1cc(-c2ccc[se]2)ccc1OC(F)(F)F", + "molecularWeight": 309.11999999999995, "SO_mean": 5.955293125333333, "SO_stdev": 2.5256806236618785, "T80_mean": 25.206897386666668, @@ -3377,9 +3377,9 @@ }, "0:2:52": { "key": "0:2:52", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C17H13FO2Se", + "smiles": "Oc1c(-c2ccc[se]2)ccc(OCc2ccccc2)c1F", + "molecularWeight": 347.24699999999996, "SO_mean": 5.280819402, "SO_stdev": 2.889196165762245, "T80_mean": 11.269567258, @@ -3387,9 +3387,9 @@ }, "0:2:53": { "key": "0:2:53", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C13H13NO2SSe", + "smiles": "O=S(=O)(c1cccc(-c2ccc[se]2)c1)N1CCC1", + "molecularWeight": 326.2790000000001, "SO_mean": 5.951469444, "SO_stdev": 2.0354466435536915, "T80_mean": 18.349796293333334, @@ -3397,9 +3397,9 @@ }, "0:2:54": { "key": "0:2:54", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C14H13N3OSe", + "smiles": "NCc1nc(Cc2ccccc2-c2ccc[se]2)no1", + "molecularWeight": 318.238, "SO_mean": 3.4216382576666664, "SO_stdev": 2.0534681118786318, "T80_mean": 24.951074571666666, @@ -3407,9 +3407,9 @@ }, "0:2:55": { "key": "0:2:55", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C12H6F3NSe", + "smiles": "N#Cc1ccc(C(F)(F)F)cc1-c1ccc[se]1", + "molecularWeight": 300.141, "SO_mean": 4.922594213, "SO_stdev": 2.00437495273218, "T80_mean": 8.688442562666667, @@ -3417,9 +3417,9 @@ }, "0:2:56": { "key": "0:2:56", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C11H8N2Se", + "smiles": "N#Cc1cc(N)ccc1-c1ccc[se]1", + "molecularWeight": 247.159, "SO_mean": 6.032291241333333, "SO_stdev": 2.595807399003014, "T80_mean": 4.859761411, @@ -3427,9 +3427,9 @@ }, "0:2:57": { "key": "0:2:57", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C11H6F3NO2Se", + "smiles": "O=[N+]([O-])c1cc(-c2ccc[se]2)cc(C(F)(F)F)c1", + "molecularWeight": 320.12799999999993, "SO_mean": 6.016251149666666, "SO_stdev": 2.1522853110786935, "T80_mean": 13.911443770666667, @@ -3437,9 +3437,9 @@ }, "0:2:58": { "key": "0:2:58", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C13H8N2O2Se", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc[se]2)c2cccnc12", + "molecularWeight": 303.179, "SO_mean": 5.360758475666667, "SO_stdev": 2.864329425243305, "T80_mean": 6.508434549, @@ -3447,9 +3447,9 @@ }, "0:2:59": { "key": "0:2:59", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C13H14O2SSe", + "smiles": "CCCS(=O)(=O)c1cccc(-c2ccc[se]2)c1", + "molecularWeight": 313.28000000000003, "SO_mean": 6.042729895333333, "SO_stdev": 2.141937612502461, "T80_mean": 16.295262366666666, @@ -3457,9 +3457,9 @@ }, "0:2:60": { "key": "0:2:60", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C9H3F4NSe", + "smiles": "Fc1nc(F)c(F)c(-c2ccc[se]2)c1F", + "molecularWeight": 280.08200000000005, "SO_mean": 6.194263248333333, "SO_stdev": 1.890541096055502, "T80_mean": 22.44068873666667, @@ -3467,9 +3467,9 @@ }, "0:2:61": { "key": "0:2:61", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C12H12N2O2Se", + "smiles": "COC(=O)c1cc(-c2ccc[se]2)cc(N)c1N", + "molecularWeight": 295.20000000000005, "SO_mean": 7.220015017666667, "SO_stdev": 2.4975516146086414, "T80_mean": 1.713067305666667, @@ -3477,9 +3477,9 @@ }, "0:2:62": { "key": "0:2:62", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C18H23N3O4Se", + "smiles": "CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2ccc[se]2)cn1", + "molecularWeight": 424.35900000000004, "SO_mean": 6.071266779333333, "SO_stdev": 2.012598025062475, "T80_mean": 10.085114139333333, @@ -3487,9 +3487,9 @@ }, "0:2:63": { "key": "0:2:63", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C18H12FNSe", + "smiles": "Fc1ccccc1-c1cc2cc(-c3ccc[se]3)ccc2[nH]1", + "molecularWeight": 340.259, "SO_mean": 8.346803143666667, "SO_stdev": 2.5685894059297927, "T80_mean": 18.240187047333333, @@ -3497,9 +3497,9 @@ }, "0:2:64": { "key": "0:2:64", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C20H22OSe", + "smiles": "Oc1ccc(-c2ccc[se]2)cc1C12CC3CC(CC(C3)C1)C2", + "molecularWeight": 357.3550000000002, "SO_mean": 6.493997949333333, "SO_stdev": 2.4435350322934477, "T80_mean": 16.729939483333332, @@ -3507,9 +3507,9 @@ }, "0:2:65": { "key": "0:2:65", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C14H10N2OSe", + "smiles": "c1cncc(Oc2ccc(-c3ccc[se]3)cn2)c1", + "molecularWeight": 301.207, "SO_mean": 5.925618165666666, "SO_stdev": 2.3388409291988803, "T80_mean": 12.231482443666666, @@ -3517,9 +3517,9 @@ }, "0:2:66": { "key": "0:2:66", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C13H9FO2Se", + "smiles": "O=C(O)C=Cc1ccc(-c2ccc[se]2)c(F)c1", + "molecularWeight": 295.171, "SO_mean": 8.746765725666666, "SO_stdev": 3.5114932740608436, "T80_mean": 5.262783549333333, @@ -3527,9 +3527,9 @@ }, "0:2:67": { "key": "0:2:67", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C15H19NO2SSe", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(-c2ccc[se]2)c1", + "molecularWeight": 356.34899999999993, "SO_mean": 5.728192835000001, "SO_stdev": 2.5400019966619394, "T80_mean": 12.491226096333333, @@ -3537,9 +3537,9 @@ }, "0:2:68": { "key": "0:2:68", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C17H10F3NO3Se", + "smiles": "O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2ccc[se]2)cc1", + "molecularWeight": 412.225, "SO_mean": 6.5987857273333335, "SO_stdev": 2.434382187730645, "T80_mean": 9.512962933, @@ -3547,9 +3547,9 @@ }, "0:2:69": { "key": "0:2:69", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C8H4N2SSe", + "smiles": "N#Cc1csc(-c2ccc[se]2)n1", + "molecularWeight": 239.161, "SO_mean": 6.756331385, "SO_stdev": 1.9747875301086064, "T80_mean": 26.84693975333333, @@ -3557,9 +3557,9 @@ }, "0:2:70": { "key": "0:2:70", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C17H21NO2Se", + "smiles": "CC(NC(=O)OC(C)(C)C)c1ccc(-c2ccc[se]2)cc1", + "molecularWeight": 350.32, "SO_mean": 6.352459312, "SO_stdev": 2.6392203583230702, "T80_mean": 26.59963330333333, @@ -3567,9 +3567,9 @@ }, "0:2:71": { "key": "0:2:71", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C17H17NO2Se", + "smiles": "CC(C)(C)OC(=O)n1ccc2ccc(-c3ccc[se]3)cc21", + "molecularWeight": 346.288, "SO_mean": 7.158005504333333, "SO_stdev": 2.355441480542461, "T80_mean": 13.860373336666667, @@ -3577,9 +3577,9 @@ }, "0:2:72": { "key": "0:2:72", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C15H11NO2SSe", + "smiles": "O=C(O)c1csc(Cc2ccccc2-c2ccc[se]2)n1", + "molecularWeight": 348.285, "SO_mean": 3.1321647836666666, "SO_stdev": 1.7493591797624868, "T80_mean": 15.246944236666666, @@ -3587,9 +3587,9 @@ }, "0:2:73": { "key": "0:2:73", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C16H22SSe", + "smiles": "CCCCCCCCc1ccsc1-c1ccc[se]1", + "molecularWeight": 325.379, "SO_mean": 4.3483330350000005, "SO_stdev": 1.980781470067095, "T80_mean": 8.186382158666667, @@ -3597,9 +3597,9 @@ }, "0:2:74": { "key": "0:2:74", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C22H25NO4Se", + "smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(-c3ccc[se]3)ccc1O2", + "molecularWeight": 446.40500000000003, "SO_mean": 6.814870277333333, "SO_stdev": 2.576972101614712, "T80_mean": 13.060629691666668, @@ -3607,9 +3607,9 @@ }, "0:2:75": { "key": "0:2:75", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C13H15NO3SSe", + "smiles": "CCNS(=O)(=O)c1cc(-c2ccc[se]2)ccc1OC", + "molecularWeight": 344.2940000000001, "SO_mean": 6.483645138, "SO_stdev": 2.498955574974309, "T80_mean": 13.359101372666666, @@ -3617,9 +3617,9 @@ }, "0:2:76": { "key": "0:2:76", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C15H18SSe", + "smiles": "CCCCSCc1ccccc1-c1ccc[se]1", + "molecularWeight": 309.336, "SO_mean": 3.330470228, "SO_stdev": 1.90211740720087, "T80_mean": 25.637852873, @@ -3627,9 +3627,9 @@ }, "0:2:77": { "key": "0:2:77", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C23H20N2O3Se", + "smiles": "Cc1noc(-c2ccc(-c3ccc[se]3)cc2)c1NC(=O)OC(C)c1ccccc1", + "molecularWeight": 451.3840000000002, "SO_mean": 8.885352319333334, "SO_stdev": 2.4575614605705662, "T80_mean": 26.318570713333333, @@ -3637,9 +3637,9 @@ }, "0:2:78": { "key": "0:2:78", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C7H7N3Se", + "smiles": "Nc1cc(-c2ccc[se]2)[nH]n1", + "molecularWeight": 212.114, "SO_mean": 5.291476851666666, "SO_stdev": 2.223204123224042, "T80_mean": 13.897621450666668, @@ -3647,9 +3647,9 @@ }, "0:2:79": { "key": "0:2:79", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C28H38Se", + "smiles": "c1c[se]c(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c1", + "molecularWeight": 453.5720000000004, "SO_mean": 3.33315471, "SO_stdev": 1.9960464541305407, "T80_mean": 16.773024488, @@ -3657,9 +3657,9 @@ }, "0:2:80": { "key": "0:2:80", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C15H18N2O2SSe", + "smiles": "CC(C)(C)OC(=O)N1CCc2nc(-c3ccc[se]3)sc2C1", + "molecularWeight": 369.34800000000007, "SO_mean": 7.359644148666667, "SO_stdev": 2.0435923230720183, "T80_mean": 34.44268783266667, @@ -3667,9 +3667,9 @@ }, "0:2:81": { "key": "0:2:81", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C10H8O2Se", + "smiles": "Oc1ccc(O)c(-c2ccc[se]2)c1", + "molecularWeight": 239.132, "SO_mean": 5.881647634, "SO_stdev": 3.1984021887650624, "T80_mean": 10.369956576333333, @@ -3677,9 +3677,9 @@ }, "0:2:82": { "key": "0:2:82", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C18H19FN2Se", + "smiles": "Cc1nc2cc(-c3ccc[se]3)c(F)cc2n1C1CCCCC1", + "molecularWeight": 361.3220000000002, "SO_mean": 6.692660678666666, "SO_stdev": 2.8269177485602537, "T80_mean": 12.539954370666669, @@ -3687,9 +3687,9 @@ }, "0:2:83": { "key": "0:2:83", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C22H17NSe", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(-c3ccc[se]3)cc2)cc1", + "molecularWeight": 374.345, "SO_mean": 9.215237527666666, "SO_stdev": 2.1299724666550697, "T80_mean": 13.348409112666667, @@ -3697,9 +3697,9 @@ }, "0:2:84": { "key": "0:2:84", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C16H19NO2Se", + "smiles": "Cc1ccc(NC(=O)OC(C)(C)C)cc1-c1ccc[se]1", + "molecularWeight": 336.29299999999995, "SO_mean": 4.226264742000001, "SO_stdev": 2.0299569617764477, "T80_mean": 9.021470244666666, @@ -3707,9 +3707,9 @@ }, "0:2:85": { "key": "0:2:85", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C16H17NO3Se", + "smiles": "COC(=O)c1ccc(N2CCOCC2)c(-c2ccc[se]2)c1", + "molecularWeight": 350.2759999999999, "SO_mean": 4.939305234333333, "SO_stdev": 1.8472253692226601, "T80_mean": 6.426729348666666, @@ -3717,9 +3717,9 @@ }, "0:2:86": { "key": "0:2:86", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C14H14O3Se", + "smiles": "CCOC(=O)COc1ccccc1-c1ccc[se]1", + "molecularWeight": 309.223, "SO_mean": 5.938239112000001, "SO_stdev": 2.147343109574026, "T80_mean": 19.60466312, @@ -3727,9 +3727,9 @@ }, "0:2:87": { "key": "0:2:87", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C13H12Se", + "smiles": "C=CCc1ccc(-c2ccc[se]2)cc1", + "molecularWeight": 247.19899999999996, "SO_mean": 6.2895469959999994, "SO_stdev": 2.543287956379746, "T80_mean": 27.628226886666667, @@ -3737,9 +3737,9 @@ }, "0:2:88": { "key": "0:2:88", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C15H15NOSe", + "smiles": "O=Cc1c(-c2ccc[se]2)cccc1N1CCCC1", + "molecularWeight": 304.25100000000015, "SO_mean": 5.624109365, "SO_stdev": 1.7318552720625924, "T80_mean": 5.735086369333334, @@ -3747,9 +3747,9 @@ }, "0:2:89": { "key": "0:2:89", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C19H26Se", + "smiles": "CCCCCCCCCc1ccc(-c2ccc[se]2)cc1", + "molecularWeight": 333.377, "SO_mean": 6.018303236333334, "SO_stdev": 2.623516508785693, "T80_mean": 22.561132025333336, @@ -3757,9 +3757,9 @@ }, "0:2:90": { "key": "0:2:90", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C14H14O3Se", + "smiles": "CCOc1c(OC)cc(C=O)cc1-c1ccc[se]1", + "molecularWeight": 309.223, "SO_mean": 5.311169627666667, "SO_stdev": 2.6792416131264933, "T80_mean": 13.941032770333335, @@ -3767,9 +3767,9 @@ }, "0:2:91": { "key": "0:2:91", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C24H28Se", + "smiles": "CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2ccc[se]2)cc1", + "molecularWeight": 395.448, "SO_mean": 4.288157541333333, "SO_stdev": 2.335220242800459, "T80_mean": 20.081509732333334, @@ -3777,9 +3777,9 @@ }, "0:2:92": { "key": "0:2:92", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C16H18O3Se", + "smiles": "COC(=O)c1cc(OCC(C)C)cc(-c2ccc[se]2)c1", + "molecularWeight": 337.277, "SO_mean": 5.807249371, "SO_stdev": 2.6757377049252264, "T80_mean": 11.006549420666667, @@ -3787,9 +3787,9 @@ }, "0:2:93": { "key": "0:2:93", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C17H13FOSe", + "smiles": "OC(c1ccc(-c2ccc[se]2)cc1)c1cccc(F)c1", + "molecularWeight": 331.248, "SO_mean": 5.972482896, "SO_stdev": 2.187651576763657, "T80_mean": 21.12005592, @@ -3797,9 +3797,9 @@ }, "0:2:94": { "key": "0:2:94", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C17H22N2O4SSe", + "smiles": "CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2ccc[se]2)cc1", + "molecularWeight": 429.40000000000003, "SO_mean": 6.328161465, "SO_stdev": 1.8239831930450836, "T80_mean": 20.379286871666668, @@ -3807,9 +3807,9 @@ }, "0:2:95": { "key": "0:2:95", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C18H13F3OSe", + "smiles": "FC(F)(F)c1ccc(OCc2ccccc2)c(-c2ccc[se]2)c1", + "molecularWeight": 381.255, "SO_mean": 5.752915823333333, "SO_stdev": 2.511171050301505, "T80_mean": 12.844442193333334, @@ -3817,9 +3817,9 @@ }, "0:2:96": { "key": "0:2:96", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C18H10O2Se", + "smiles": "O=C1c2ccccc2C(=O)c2cc(-c3ccc[se]3)ccc21", + "molecularWeight": 337.236, "SO_mean": 8.305343801333334, "SO_stdev": 1.7999460569949153, "T80_mean": 2.6042995216666665, @@ -3827,9 +3827,9 @@ }, "0:2:97": { "key": "0:2:97", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C16H20N2O3Se", + "smiles": "CCCNc1cc(OCCC)c(-c2ccc[se]2)cc1[N+](=O)[O-]", + "molecularWeight": 367.3070000000001, "SO_mean": 8.385068033666668, "SO_stdev": 2.8778803906753163, "T80_mean": 21.505995903333332, @@ -3837,9 +3837,9 @@ }, "0:2:98": { "key": "0:2:98", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C11H9NOSe", + "smiles": "NC(=O)c1ccc(-c2ccc[se]2)cc1", + "molecularWeight": 250.159, "SO_mean": 6.572783771, "SO_stdev": 2.4293554504364905, "T80_mean": 25.794287225, @@ -3847,9 +3847,9 @@ }, "0:2:99": { "key": "0:2:99", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C13H12O3Se", + "smiles": "COc1cc(-c2ccc[se]2)ccc1CC(=O)O", + "molecularWeight": 295.19599999999997, "SO_mean": 5.900035168, "SO_stdev": 2.551680887758504, "T80_mean": 17.854691063333334, @@ -3857,9 +3857,9 @@ }, "0:2:100": { "key": "0:2:100", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C29H18OSe", + "smiles": "c1c[se]c(-c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2ccccc2-3)c1", + "molecularWeight": 461.4220000000002, "SO_mean": 8.553136178, "SO_stdev": 2.454710732844134, "T80_mean": 21.390175616666667, @@ -3867,9 +3867,9 @@ }, "0:3:0": { "key": "0:3:0", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C6H4BBrS2", + "smiles": "Bc2cc1sc(Br)cc1s2", + "molecularWeight": 230.948, "SO_mean": 8.236815906913334, "SO_stdev": 2.578605338711298, "T80_mean": 12.484888555569999, @@ -3877,9 +3877,9 @@ }, "0:3:1": { "key": "0:3:1", - "chemicalFormula": "C20H29S2", - "smiles": "[C+]1=CC=[C-]S1CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 333.6, + "chemicalFormula": "C16H16N2O3S2", + "smiles": "CC(C)COc1cc(N)c([N+](=O)[O-])cc1-c1cc2sccc2s1", + "molecularWeight": 348.449, "SO_mean": 9.38721007, "SO_stdev": 2.677386042461059, "T80_mean": 12.996509016, @@ -3887,9 +3887,9 @@ }, "0:3:2": { "key": "0:3:2", - "chemicalFormula": "C15H18N3S", - "smiles": "[C+]1=CC=[C-]S1CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 272.4, + "chemicalFormula": "C22H30S3", + "smiles": "CCCCCCCCCCCCc1ccsc1-c1cc2sccc2s1", + "molecularWeight": 390.68300000000005, "SO_mean": 6.368770494666666, "SO_stdev": 2.5769306105758516, "T80_mean": 8.065444271333334, @@ -3897,9 +3897,9 @@ }, "0:3:3": { "key": "0:3:3", - "chemicalFormula": "C19H20NO3S", - "smiles": "[C+]1=CC=[C-]S1CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 342.4, + "chemicalFormula": "C16H14FNOS2", + "smiles": "CCCNC(=O)c1cc(F)ccc1-c1cc2sccc2s1", + "molecularWeight": 319.426, "SO_mean": 5.853798915, "SO_stdev": 2.349706781901088, "T80_mean": 11.335076625, @@ -3907,9 +3907,9 @@ }, "0:3:4": { "key": "0:3:4", - "chemicalFormula": "C15H12NO2S", - "smiles": "[C+]1=CC=[C-]S1CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 270.29999999999995, + "chemicalFormula": "C12H7FS2", + "smiles": "Fc1cccc(-c2cc3sccc3s2)c1", + "molecularWeight": 234.32, "SO_mean": 7.772403043333334, "SO_stdev": 2.7948886478814448, "T80_mean": 18.818758748666667, @@ -3917,9 +3917,9 @@ }, "0:3:5": { "key": "0:3:5", - "chemicalFormula": "C28H17S", - "smiles": "[C+]1=CC=[C-]S1C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 385.5, + "chemicalFormula": "C11H11N3O2S3", + "smiles": "CN(C)S(=O)(=O)n1cnc(-c2cc3sccc3s2)c1", + "molecularWeight": 313.42900000000003, "SO_mean": 7.572081189333333, "SO_stdev": 2.58875534428749, "T80_mean": 22.86913785666667, @@ -3927,9 +3927,9 @@ }, "0:3:6": { "key": "0:3:6", - "chemicalFormula": "C24H19O2S", - "smiles": "[C+]1=CC=[C-]S1C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 371.5, + "chemicalFormula": "C18H11NO3S2", + "smiles": "O=[N+]([O-])c1ccc(Oc2ccccc2-c2cc3sccc3s2)cc1", + "molecularWeight": 353.42400000000004, "SO_mean": 6.558885555, "SO_stdev": 2.6033312592381073, "T80_mean": 17.778738880000002, @@ -3937,9 +3937,9 @@ }, "0:3:7": { "key": "0:3:7", - "chemicalFormula": "C15H12NOS2", - "smiles": "[C+]1=CC=[C-]S1COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 286.4, + "chemicalFormula": "C17H19N3S2", + "smiles": "Cc1cc(N2CCN(C)CC2)ncc1-c1cc2sccc2s1", + "molecularWeight": 329.494, "SO_mean": 8.387599873666666, "SO_stdev": 2.648928003205144, "T80_mean": 7.210297811666666, @@ -3947,9 +3947,9 @@ }, "0:3:8": { "key": "0:3:8", - "chemicalFormula": "C16H16NO2S", - "smiles": "[C+]1=CC=[C-]S1CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 298.4, + "chemicalFormula": "C14H10N2O4S2", + "smiles": "COC(=O)c1cc(-c2cc3sccc3s2)c(N)c([N+](=O)[O-])c1", + "molecularWeight": 334.3780000000001, "SO_mean": 6.964473793333333, "SO_stdev": 2.4322453164087965, "T80_mean": 10.179481217, @@ -3957,9 +3957,9 @@ }, "0:3:9": { "key": "0:3:9", - "chemicalFormula": "C22H24NO4S", - "smiles": "[C+]1=CC=[C-]S1CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 398.5, + "chemicalFormula": "C24H17FS3", + "smiles": "Cc1ccc(-c2cc3sccc3s2)cc1Cc1ccc(-c2ccc(F)cc2)s1", + "molecularWeight": 420.5990000000001, "SO_mean": 9.085673025333334, "SO_stdev": 1.8508809253009286, "T80_mean": 31.524687296666666, @@ -3967,9 +3967,9 @@ }, "0:3:10": { "key": "0:3:10", - "chemicalFormula": "C24H27S", - "smiles": "[C+]1=CC=[C-]S1CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 347.5, + "chemicalFormula": "C13H6N2O6S2", + "smiles": "O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-c1cc2sccc2s1", + "molecularWeight": 350.333, "SO_mean": 6.482421278666667, "SO_stdev": 2.1390410257510637, "T80_mean": 16.995693519, @@ -3977,9 +3977,9 @@ }, "0:3:11": { "key": "0:3:11", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C15H9NS4", + "smiles": "S=c1[nH]c(-c2ccc(-c3cc4sccc4s3)cc2)cs1", + "molecularWeight": 331.512, "SO_mean": 11.539346885, "SO_stdev": 2.285356794456647, "T80_mean": 7.669343251333333, @@ -3987,9 +3987,9 @@ }, "0:3:12": { "key": "0:3:12", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C26H20O2S2", + "smiles": "c1ccc(COc2cc(OCc3ccccc3)cc(-c3cc4sccc4s3)c2)cc1", + "molecularWeight": 428.5780000000001, "SO_mean": 8.109088839666667, "SO_stdev": 2.4282779509451102, "T80_mean": 7.8886813899999995, @@ -3997,9 +3997,9 @@ }, "0:3:13": { "key": "0:3:13", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C14H8N2OS2", + "smiles": "O=c1[nH]cnc2cc(-c3cc4sccc4s3)ccc12", + "molecularWeight": 284.365, "SO_mean": 9.372842845333333, "SO_stdev": 2.0565970129457374, "T80_mean": 9.212159029333334, @@ -4007,9 +4007,9 @@ }, "0:3:14": { "key": "0:3:14", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C15H12O3S2", + "smiles": "COC(=O)c1ccc(OC)c(-c2cc3sccc3s2)c1", + "molecularWeight": 304.392, "SO_mean": 7.510135460000001, "SO_stdev": 1.8366673891412537, "T80_mean": 13.150857263666666, @@ -4017,9 +4017,9 @@ }, "0:3:15": { "key": "0:3:15", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C18H15NO2S2", + "smiles": "CCOC(=O)Cn1ccc2cc(-c3cc4sccc4s3)ccc21", + "molecularWeight": 341.45700000000005, "SO_mean": 8.411229425333334, "SO_stdev": 2.4968427494093812, "T80_mean": 4.7490531486666665, @@ -4027,9 +4027,9 @@ }, "0:3:16": { "key": "0:3:16", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C15H14S2", + "smiles": "Cc1cc(C)c(-c2cc3sccc3s2)cc1C", + "molecularWeight": 258.411, "SO_mean": 5.919593950666667, "SO_stdev": 2.262430399469244, "T80_mean": 16.409462723333334, @@ -4037,9 +4037,9 @@ }, "0:3:17": { "key": "0:3:17", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C20H11NO5S3", + "smiles": "Nc1c(S(=O)(=O)O)cc(-c2cc3sccc3s2)c2c1C(=O)c1ccccc1C2=O", + "molecularWeight": 441.5110000000002, "SO_mean": 7.397373910333333, "SO_stdev": 2.671205764449809, "T80_mean": 17.287840064, @@ -4047,9 +4047,9 @@ }, "0:3:18": { "key": "0:3:18", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C21H21NO3S2", + "smiles": "CC(C)(C)OC(=O)CN1C(=O)CCc2cc(-c3cc4sccc4s3)ccc21", + "molecularWeight": 399.53700000000003, "SO_mean": 8.79508268, "SO_stdev": 2.311362568790956, "T80_mean": 6.2090155613333335, @@ -4057,9 +4057,9 @@ }, "0:3:19": { "key": "0:3:19", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C14H14N2O2S4", + "smiles": "O=S(=O)(c1ccc(-c2cc3sccc3s2)s1)N1CCNCC1", + "molecularWeight": 370.54600000000016, "SO_mean": 9.474268136333334, "SO_stdev": 2.2333369488037778, "T80_mean": 5.830451719, @@ -4067,9 +4067,9 @@ }, "0:3:20": { "key": "0:3:20", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C19H18N2O3S2", + "smiles": "O=C(NC1CCCCC1)c1ccc(-c2cc3sccc3s2)c([N+](=O)[O-])c1", + "molecularWeight": 386.49800000000016, "SO_mean": 8.062340291666667, "SO_stdev": 2.0554167284028084, "T80_mean": 12.196075624333332, @@ -4077,9 +4077,9 @@ }, "0:3:21": { "key": "0:3:21", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C28H27FN4O2S2", + "smiles": "COc1cc2c(Nc3ccc(-c4cc5sccc5s4)cc3F)ncnc2cc1OCC1CCN(C)CC1", + "molecularWeight": 534.6820000000001, "SO_mean": 11.248786090000001, "SO_stdev": 0.48685779152144926, "T80_mean": 22.80238754, @@ -4087,9 +4087,9 @@ }, "0:3:22": { "key": "0:3:22", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C20H16N2O3S2", + "smiles": "COc1ccc(CNc2ccc([N+](=O)[O-])cc2-c2cc3sccc3s2)cc1", + "molecularWeight": 396.49300000000005, "SO_mean": 8.423565404666666, "SO_stdev": 2.485669409228353, "T80_mean": 3.7906745273333335, @@ -4097,9 +4097,9 @@ }, "0:3:23": { "key": "0:3:23", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C17H13NO2S2", + "smiles": "CCOC(=O)c1[nH]c2ccccc2c1-c1cc2sccc2s1", + "molecularWeight": 327.43, "SO_mean": 7.6577319059999995, "SO_stdev": 3.0181373254585813, "T80_mean": -1.8936399113333333, @@ -4107,9 +4107,9 @@ }, "0:3:24": { "key": "0:3:24", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C19H12FNOS2", + "smiles": "O=C(Nc1ccccc1)c1cc(F)ccc1-c1cc2sccc2s1", + "molecularWeight": 353.443, "SO_mean": 5.586489409666666, "SO_stdev": 3.1406912412407233, "T80_mean": 19.230301187333335, @@ -4117,9 +4117,9 @@ }, "0:3:25": { "key": "0:3:25", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C17H13NOS3", + "smiles": "COc1ccc(-c2csc(C)n2)cc1-c1cc2sccc2s1", + "molecularWeight": 343.498, "SO_mean": 8.516103788666667, "SO_stdev": 2.7961100216998758, "T80_mean": 7.367238546, @@ -4127,9 +4127,9 @@ }, "0:3:26": { "key": "0:3:26", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C20H11N3O3S2", + "smiles": "O=[N+]([O-])c1cccc(-c2nc(-c3ccc(-c4cc5sccc5s4)cc3)no2)c1", + "molecularWeight": 405.46000000000004, "SO_mean": 10.719655693666667, "SO_stdev": 2.5291363630513013, "T80_mean": 10.145214901666668, @@ -4137,9 +4137,9 @@ }, "0:3:27": { "key": "0:3:27", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C30H18S2", + "smiles": "c1ccc2c(-c3c4ccccc4c(-c4cc5sccc5s4)c4ccccc34)cccc2c1", + "molecularWeight": 442.6080000000001, "SO_mean": 7.8615605073333334, "SO_stdev": 2.7711645478786253, "T80_mean": 27.98646895, @@ -4147,9 +4147,9 @@ }, "0:3:28": { "key": "0:3:28", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C21H13NO2S2", + "smiles": "Cc1cc(-c2cc3sccc3s2)c2c(c1N)C(=O)c1ccccc1C2=O", + "molecularWeight": 375.4740000000001, "SO_mean": 7.6414009546666675, "SO_stdev": 2.6690099589198315, "T80_mean": 13.143758876, @@ -4157,9 +4157,9 @@ }, "0:3:29": { "key": "0:3:29", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C11H8S3", + "smiles": "Cc1ccc(-c2cc3sccc3s2)s1", + "molecularWeight": 236.38600000000002, "SO_mean": 9.044911020333332, "SO_stdev": 2.642912311933084, "T80_mean": 9.428506321666667, @@ -4167,9 +4167,9 @@ }, "0:3:30": { "key": "0:3:30", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C21H18O2S2", + "smiles": "c1ccc(COCCOc2ccccc2-c2cc3sccc3s2)cc1", + "molecularWeight": 366.50700000000006, "SO_mean": 7.412074639666667, "SO_stdev": 2.0442889749382616, "T80_mean": 12.450903629999999, @@ -4177,9 +4177,9 @@ }, "0:3:31": { "key": "0:3:31", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C28H20N2S2", + "smiles": "c1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(-c3cc4sccc4s3)c2)cc1", + "molecularWeight": 448.61600000000016, "SO_mean": 8.260846768333334, "SO_stdev": 2.0908262789678282, "T80_mean": 13.521548780333333, @@ -4187,9 +4187,9 @@ }, "0:3:32": { "key": "0:3:32", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C15H10N2S2", + "smiles": "Nc1ccc2cccc(-c3cc4sccc4s3)c2n1", + "molecularWeight": 282.39300000000003, "SO_mean": 8.698760002, "SO_stdev": 2.8412769826410145, "T80_mean": 3.1366220746666666, @@ -4197,9 +4197,9 @@ }, "0:3:33": { "key": "0:3:33", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C20H21NO4S2", + "smiles": "CC(C)(C)OC(=O)NC(Cc1ccc(-c2cc3sccc3s2)cc1)C(=O)O", + "molecularWeight": 403.5250000000001, "SO_mean": 8.477697280333333, "SO_stdev": 3.2016400928771107, "T80_mean": 18.789868110333334, @@ -4207,9 +4207,9 @@ }, "0:3:34": { "key": "0:3:34", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C26H16S2", + "smiles": "c1ccc(-c2c3ccccc3c(-c3cc4sccc4s3)c3ccccc23)cc1", + "molecularWeight": 392.54800000000006, "SO_mean": 7.219372597333333, "SO_stdev": 2.5177463020595594, "T80_mean": 15.016351957333335, @@ -4217,9 +4217,9 @@ }, "0:3:35": { "key": "0:3:35", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C18H12O2S3", + "smiles": "O=S(=O)(c1ccccc1)c1ccc(-c2cc3sccc3s2)cc1", + "molecularWeight": 356.493, "SO_mean": 9.479139263666667, "SO_stdev": 2.445954847612254, "T80_mean": 26.369380933, @@ -4227,9 +4227,9 @@ }, "0:3:36": { "key": "0:3:36", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C17H16F3NO3S3", + "smiles": "CCN(CC)S(=O)(=O)c1ccc(OC(F)(F)F)cc1-c1cc2sccc2s1", + "molecularWeight": 435.5140000000001, "SO_mean": 6.060494297999999, "SO_stdev": 2.4538671958106995, "T80_mean": 16.1815651, @@ -4237,9 +4237,9 @@ }, "0:3:37": { "key": "0:3:37", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C14H9FO3S2", + "smiles": "O=C(O)COc1cc(F)ccc1-c1cc2sccc2s1", + "molecularWeight": 308.355, "SO_mean": 6.556323905666666, "SO_stdev": 2.7146400115077025, "T80_mean": 10.104462390333333, @@ -4247,9 +4247,9 @@ }, "0:3:38": { "key": "0:3:38", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C20H19NO3S2", + "smiles": "COc1ccc2c(c1)c(-c1cc3sccc3s1)cn2C(=O)OC(C)(C)C", + "molecularWeight": 385.51000000000016, "SO_mean": 7.853965605666666, "SO_stdev": 3.085384934321225, "T80_mean": 4.352401283666667, @@ -4257,9 +4257,9 @@ }, "0:3:39": { "key": "0:3:39", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C13H7FN2S2", + "smiles": "N#Cc1ccc(-c2cc3sccc3s2)c(F)c1N", + "molecularWeight": 274.345, "SO_mean": 9.632869567666667, "SO_stdev": 2.29011655409927, "T80_mean": 3.8242126573333337, @@ -4267,9 +4267,9 @@ }, "0:3:40": { "key": "0:3:40", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C16H10S2", + "smiles": "c1ccc2cc(-c3cc4sccc4s3)ccc2c1", + "molecularWeight": 266.39, "SO_mean": 9.654190407, "SO_stdev": 2.273546607645715, "T80_mean": 7.492699601999999, @@ -4277,9 +4277,9 @@ }, "0:3:41": { "key": "0:3:41", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C12H9N3O2S2", + "smiles": "COC(=O)c1nc(-c2cc3sccc3s2)cnc1N", + "molecularWeight": 291.3570000000001, "SO_mean": 10.197685635000001, "SO_stdev": 2.618321830502302, "T80_mean": 17.526325061666665, @@ -4287,9 +4287,9 @@ }, "0:3:42": { "key": "0:3:42", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C16H14N2O2S2", + "smiles": "O=[N+]([O-])c1ccc(N2CCCC2)c(-c2cc3sccc3s2)c1", + "molecularWeight": 330.43399999999997, "SO_mean": 7.744514615666667, "SO_stdev": 2.726732999679362, "T80_mean": 4.815333777333334, @@ -4297,9 +4297,9 @@ }, "0:3:43": { "key": "0:3:43", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C14H12N2S3", + "smiles": "CNC(=S)Nc1ccccc1-c1cc2sccc2s1", + "molecularWeight": 304.46500000000003, "SO_mean": 5.3044727006666665, "SO_stdev": 2.4495558551895957, "T80_mean": 10.280136057333333, @@ -4307,9 +4307,9 @@ }, "0:3:44": { "key": "0:3:44", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C12H8N4S2", + "smiles": "Cc1cc(-c2cc3sccc3s2)c2nnnn2c1", + "molecularWeight": 272.358, "SO_mean": 9.415411938666667, "SO_stdev": 2.345116909243845, "T80_mean": 17.282904936666664, @@ -4317,9 +4317,9 @@ }, "0:3:45": { "key": "0:3:45", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C20H12S2", + "smiles": "c1ccc2cc3cc(-c4cc5sccc5s4)ccc3cc2c1", + "molecularWeight": 316.45000000000005, "SO_mean": 11.9983129, "SO_stdev": 2.072693491335734, "T80_mean": 10.450376171666667, @@ -4327,9 +4327,9 @@ }, "0:3:46": { "key": "0:3:46", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C30H22S2Si", + "smiles": "c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3cc4sccc4s3)c2)cc1", + "molecularWeight": 474.72600000000017, "SO_mean": 7.995873634333333, "SO_stdev": 2.6512909880207265, "T80_mean": 25.866227827666666, @@ -4337,9 +4337,9 @@ }, "0:3:47": { "key": "0:3:47", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C10H6OS2", + "smiles": "c1coc(-c2cc3sccc3s2)c1", + "molecularWeight": 206.291, "SO_mean": 8.459595563333332, "SO_stdev": 2.532510647410314, "T80_mean": 17.871596651, @@ -4347,9 +4347,9 @@ }, "0:3:48": { "key": "0:3:48", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C11H9N3S2", + "smiles": "Nc1cnc(-c2cc3sccc3s2)cc1N", + "molecularWeight": 247.34799999999998, "SO_mean": 9.259712956666666, "SO_stdev": 2.7733598074896664, "T80_mean": 6.832990196333333, @@ -4357,9 +4357,9 @@ }, "0:3:49": { "key": "0:3:49", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C17H18N2O2S3", + "smiles": "CN1CCN(S(=O)(=O)c2ccc(-c3cc4sccc4s3)cc2)CC1", + "molecularWeight": 378.5440000000001, "SO_mean": 9.398425884, "SO_stdev": 2.475228062319033, "T80_mean": 27.93144463666667, @@ -4367,9 +4367,9 @@ }, "0:3:50": { "key": "0:3:50", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C11H9N3S2", + "smiles": "Cc1nc(N)ncc1-c1cc2sccc2s1", + "molecularWeight": 247.348, "SO_mean": 6.8656461140000005, "SO_stdev": 2.7356553240496404, "T80_mean": 12.628122282333331, @@ -4377,9 +4377,9 @@ }, "0:3:51": { "key": "0:3:51", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C13H6F4OS2", + "smiles": "Fc1cc(-c2cc3sccc3s2)ccc1OC(F)(F)F", + "molecularWeight": 318.316, "SO_mean": 7.562712348666667, "SO_stdev": 2.227302118020378, "T80_mean": 18.345851641333333, @@ -4387,9 +4387,9 @@ }, "0:3:52": { "key": "0:3:52", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C19H13FO2S2", + "smiles": "Oc1c(-c2cc3sccc3s2)ccc(OCc2ccccc2)c1F", + "molecularWeight": 356.44300000000004, "SO_mean": 8.795249424, "SO_stdev": 2.582298876534938, "T80_mean": 14.212935048333334, @@ -4397,9 +4397,9 @@ }, "0:3:53": { "key": "0:3:53", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C15H13NO2S3", + "smiles": "O=S(=O)(c1cccc(-c2cc3sccc3s2)c1)N1CCC1", + "molecularWeight": 335.47500000000014, "SO_mean": 7.908538571333334, "SO_stdev": 2.846213546667081, "T80_mean": 8.911500018666667, @@ -4407,9 +4407,9 @@ }, "0:3:54": { "key": "0:3:54", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C16H13N3OS2", + "smiles": "NCc1nc(Cc2ccccc2-c2cc3sccc3s2)no1", + "molecularWeight": 327.434, "SO_mean": 5.343696012, "SO_stdev": 2.2999047561429617, "T80_mean": 13.607465677666667, @@ -4417,9 +4417,9 @@ }, "0:3:55": { "key": "0:3:55", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C14H6F3NS2", + "smiles": "N#Cc1ccc(C(F)(F)F)cc1-c1cc2sccc2s1", + "molecularWeight": 309.33700000000005, "SO_mean": 7.2473752283333335, "SO_stdev": 2.2391477795974604, "T80_mean": 7.777260421666667, @@ -4427,9 +4427,9 @@ }, "0:3:56": { "key": "0:3:56", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C13H8N2S2", + "smiles": "N#Cc1cc(N)ccc1-c1cc2sccc2s1", + "molecularWeight": 256.355, "SO_mean": 8.311149432, "SO_stdev": 2.827263331491479, "T80_mean": 1.5094564303333333, @@ -4437,9 +4437,9 @@ }, "0:3:57": { "key": "0:3:57", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C13H6F3NO2S2", + "smiles": "O=[N+]([O-])c1cc(-c2cc3sccc3s2)cc(C(F)(F)F)c1", + "molecularWeight": 329.32399999999996, "SO_mean": 8.532781204666668, "SO_stdev": 1.9101894702169204, "T80_mean": 14.057260986666668, @@ -4447,9 +4447,9 @@ }, "0:3:58": { "key": "0:3:58", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C15H8N2O2S2", + "smiles": "O=[N+]([O-])c1ccc(-c2cc3sccc3s2)c2cccnc12", + "molecularWeight": 312.375, "SO_mean": 7.6918669773333335, "SO_stdev": 2.735076675628148, "T80_mean": 10.851001843666666, @@ -4457,9 +4457,9 @@ }, "0:3:59": { "key": "0:3:59", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C15H14O2S3", + "smiles": "CCCS(=O)(=O)c1cccc(-c2cc3sccc3s2)c1", + "molecularWeight": 322.47600000000006, "SO_mean": 7.900182926666666, "SO_stdev": 2.835914350783094, "T80_mean": 9.029467378, @@ -4467,9 +4467,9 @@ }, "0:3:60": { "key": "0:3:60", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C11H3F4NS2", + "smiles": "Fc1nc(F)c(F)c(-c2cc3sccc3s2)c1F", + "molecularWeight": 289.278, "SO_mean": 7.838311558666667, "SO_stdev": 2.4311217224538217, "T80_mean": 10.49122912, @@ -4477,9 +4477,9 @@ }, "0:3:61": { "key": "0:3:61", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C14H12N2O2S2", + "smiles": "COC(=O)c1cc(-c2cc3sccc3s2)cc(N)c1N", + "molecularWeight": 304.3960000000001, "SO_mean": 9.200655016666667, "SO_stdev": 2.552311645766493, "T80_mean": 0.8349088336666667, @@ -4487,9 +4487,9 @@ }, "0:3:62": { "key": "0:3:62", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C20H23N3O4S2", + "smiles": "CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2cc3sccc3s2)cn1", + "molecularWeight": 433.5550000000001, "SO_mean": 8.603989196333332, "SO_stdev": 2.598088348340683, "T80_mean": 3.3000892126666663, @@ -4497,9 +4497,9 @@ }, "0:3:63": { "key": "0:3:63", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C20H12FNS2", + "smiles": "Fc1ccccc1-c1cc2cc(-c3cc4sccc4s3)ccc2[nH]1", + "molecularWeight": 349.45500000000004, "SO_mean": 10.883952011333333, "SO_stdev": 2.934619732026479, "T80_mean": 9.87055867, @@ -4507,9 +4507,9 @@ }, "0:3:64": { "key": "0:3:64", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C22H22OS2", + "smiles": "Oc1ccc(-c2cc3sccc3s2)cc1C12CC3CC(CC(C3)C1)C2", + "molecularWeight": 366.5510000000002, "SO_mean": 8.454389981333334, "SO_stdev": 2.767890222077548, "T80_mean": 8.707524386333333, @@ -4517,9 +4517,9 @@ }, "0:3:65": { "key": "0:3:65", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C16H10N2OS2", + "smiles": "c1cncc(Oc2ccc(-c3cc4sccc4s3)cn2)c1", + "molecularWeight": 310.403, "SO_mean": 8.24282291, "SO_stdev": 2.726754634095891, "T80_mean": 13.546166649333335, @@ -4527,9 +4527,9 @@ }, "0:3:66": { "key": "0:3:66", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C15H9FO2S2", + "smiles": "O=C(O)C=Cc1ccc(-c2cc3sccc3s2)c(F)c1", + "molecularWeight": 304.367, "SO_mean": 11.582143088666667, "SO_stdev": 2.0011898226305664, "T80_mean": 0.05153129999999987, @@ -4537,9 +4537,9 @@ }, "0:3:67": { "key": "0:3:67", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C17H19NO2S3", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(-c2cc3sccc3s2)c1", + "molecularWeight": 365.545, "SO_mean": 7.366942838333333, "SO_stdev": 2.477081717357785, "T80_mean": 3.7127865203333332, @@ -4547,9 +4547,9 @@ }, "0:3:68": { "key": "0:3:68", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C19H10F3NO3S2", + "smiles": "O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2cc3sccc3s2)cc1", + "molecularWeight": 421.4210000000001, "SO_mean": 8.617922431, "SO_stdev": 2.5399757266781844, "T80_mean": 7.636911847, @@ -4557,9 +4557,9 @@ }, "0:3:69": { "key": "0:3:69", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C10H4N2S3", + "smiles": "N#Cc1csc(-c2cc3sccc3s2)n1", + "molecularWeight": 248.357, "SO_mean": 8.936737462666667, "SO_stdev": 2.317278963694356, "T80_mean": 13.475026184666667, @@ -4567,9 +4567,9 @@ }, "0:3:70": { "key": "0:3:70", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C19H21NO2S2", + "smiles": "CC(NC(=O)OC(C)(C)C)c1ccc(-c2cc3sccc3s2)cc1", + "molecularWeight": 359.516, "SO_mean": 7.998799203333333, "SO_stdev": 2.5640892894823173, "T80_mean": 15.189749591666667, @@ -4577,9 +4577,9 @@ }, "0:3:71": { "key": "0:3:71", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C19H17NO2S2", + "smiles": "CC(C)(C)OC(=O)n1ccc2ccc(-c3cc4sccc4s3)cc21", + "molecularWeight": 355.48400000000004, "SO_mean": 9.394438066000001, "SO_stdev": 2.2645094510807096, "T80_mean": 11.026007357333333, @@ -4587,9 +4587,9 @@ }, "0:3:72": { "key": "0:3:72", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C17H11NO2S3", + "smiles": "O=C(O)c1csc(Cc2ccccc2-c2cc3sccc3s2)n1", + "molecularWeight": 357.48100000000005, "SO_mean": 4.645178704, "SO_stdev": 2.2044544692550185, "T80_mean": 10.784832890666666, @@ -4597,9 +4597,9 @@ }, "0:3:73": { "key": "0:3:73", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C18H22S3", + "smiles": "CCCCCCCCc1ccsc1-c1cc2sccc2s1", + "molecularWeight": 334.57500000000005, "SO_mean": 6.325390178666666, "SO_stdev": 2.752210857931398, "T80_mean": 9.980545263666667, @@ -4607,9 +4607,9 @@ }, "0:3:74": { "key": "0:3:74", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C24H25NO4S2", + "smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(-c3cc4sccc4s3)ccc1O2", + "molecularWeight": 455.6010000000001, "SO_mean": 8.711676464333333, "SO_stdev": 2.3609357435716958, "T80_mean": 5.512769108333333, @@ -4617,9 +4617,9 @@ }, "0:3:75": { "key": "0:3:75", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C15H15NO3S3", + "smiles": "CCNS(=O)(=O)c1cc(-c2cc3sccc3s2)ccc1OC", + "molecularWeight": 353.49000000000007, "SO_mean": 8.615152655333333, "SO_stdev": 2.2250307219687127, "T80_mean": 7.531913189333333, @@ -4627,9 +4627,9 @@ }, "0:3:76": { "key": "0:3:76", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C17H18S3", + "smiles": "CCCCSCc1ccccc1-c1cc2sccc2s1", + "molecularWeight": 318.53200000000004, "SO_mean": 5.179852435666667, "SO_stdev": 2.8541374420646073, "T80_mean": 18.068625428666667, @@ -4637,9 +4637,9 @@ }, "0:3:77": { "key": "0:3:77", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C25H20N2O3S2", + "smiles": "Cc1noc(-c2ccc(-c3cc4sccc4s3)cc2)c1NC(=O)OC(C)c1ccccc1", + "molecularWeight": 460.58000000000015, "SO_mean": 11.219887872000001, "SO_stdev": 2.6474884932693037, "T80_mean": 16.434391526000002, @@ -4647,9 +4647,9 @@ }, "0:3:78": { "key": "0:3:78", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C9H7N3S2", + "smiles": "Nc1cc(-c2cc3sccc3s2)[nH]n1", + "molecularWeight": 221.31000000000003, "SO_mean": 6.912318462666666, "SO_stdev": 2.35134471698399, "T80_mean": 10.273274448666667, @@ -4657,9 +4657,9 @@ }, "0:3:79": { "key": "0:3:79", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C30H38S2", + "smiles": "c1cc2sc(-c3c(C4CCCCC4)cc(C4CCCCC4)cc3C3CCCCC3)cc2s1", + "molecularWeight": 462.7680000000003, "SO_mean": 5.318733829, "SO_stdev": 2.781901596065672, "T80_mean": 20.031100118, @@ -4667,9 +4667,9 @@ }, "0:3:80": { "key": "0:3:80", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C17H18N2O2S3", + "smiles": "CC(C)(C)OC(=O)N1CCc2nc(-c3cc4sccc4s3)sc2C1", + "molecularWeight": 378.5440000000001, "SO_mean": 9.759219012666668, "SO_stdev": 1.859249978626531, "T80_mean": 19.049152577666664, @@ -4677,9 +4677,9 @@ }, "0:3:81": { "key": "0:3:81", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C12H8O2S2", + "smiles": "Oc1ccc(O)c(-c2cc3sccc3s2)c1", + "molecularWeight": 248.328, "SO_mean": 7.6968831589999995, "SO_stdev": 3.536086929561565, "T80_mean": 5.242380497, @@ -4687,9 +4687,9 @@ }, "0:3:82": { "key": "0:3:82", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C20H19FN2S2", + "smiles": "Cc1nc2cc(-c3cc4sccc4s3)c(F)cc2n1C1CCCCC1", + "molecularWeight": 370.5180000000002, "SO_mean": 8.873179240666667, "SO_stdev": 2.0980701000297066, "T80_mean": 11.300014683999999, @@ -4697,9 +4697,9 @@ }, "0:3:83": { "key": "0:3:83", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C24H17NS2", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(-c3cc4sccc4s3)cc2)cc1", + "molecularWeight": 383.54100000000005, "SO_mean": 11.931643154333335, "SO_stdev": 2.312319985420352, "T80_mean": 13.924962403333334, @@ -4707,9 +4707,9 @@ }, "0:3:84": { "key": "0:3:84", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C18H19NO2S2", + "smiles": "Cc1ccc(NC(=O)OC(C)(C)C)cc1-c1cc2sccc2s1", + "molecularWeight": 345.48900000000003, "SO_mean": 6.447963246666667, "SO_stdev": 2.533680459287967, "T80_mean": 7.873250950333333, @@ -4717,9 +4717,9 @@ }, "0:3:85": { "key": "0:3:85", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C18H17NO3S2", + "smiles": "COC(=O)c1ccc(N2CCOCC2)c(-c2cc3sccc3s2)c1", + "molecularWeight": 359.472, "SO_mean": 6.782838304333333, "SO_stdev": 2.3049079237619514, "T80_mean": 8.128295798333333, @@ -4727,9 +4727,9 @@ }, "0:3:86": { "key": "0:3:86", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C16H14O3S2", + "smiles": "CCOC(=O)COc1ccccc1-c1cc2sccc2s1", + "molecularWeight": 318.41900000000004, "SO_mean": 7.876922842, "SO_stdev": 2.0777218719598554, "T80_mean": 10.656889994333332, @@ -4737,9 +4737,9 @@ }, "0:3:87": { "key": "0:3:87", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C15H12S2", + "smiles": "C=CCc1ccc(-c2cc3sccc3s2)cc1", + "molecularWeight": 256.395, "SO_mean": 8.308686874666668, "SO_stdev": 2.7640968034191054, "T80_mean": 26.30254418133333, @@ -4747,9 +4747,9 @@ }, "0:3:88": { "key": "0:3:88", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C17H15NOS2", + "smiles": "O=Cc1c(-c2cc3sccc3s2)cccc1N1CCCC1", + "molecularWeight": 313.4470000000002, "SO_mean": 7.604937704666667, "SO_stdev": 2.7155634862962805, "T80_mean": 1.7480835823333336, @@ -4757,9 +4757,9 @@ }, "0:3:89": { "key": "0:3:89", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C21H26S2", + "smiles": "CCCCCCCCCc1ccc(-c2cc3sccc3s2)cc1", + "molecularWeight": 342.57300000000004, "SO_mean": 8.167536543, "SO_stdev": 1.9088235782213938, "T80_mean": 17.488332564, @@ -4767,9 +4767,9 @@ }, "0:3:90": { "key": "0:3:90", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C16H14O3S2", + "smiles": "CCOc1c(OC)cc(C=O)cc1-c1cc2sccc2s1", + "molecularWeight": 318.41900000000004, "SO_mean": 7.787113482, "SO_stdev": 2.8746317973036897, "T80_mean": 10.015340842333334, @@ -4777,9 +4777,9 @@ }, "0:3:91": { "key": "0:3:91", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C26H28S2", + "smiles": "CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2cc3sccc3s2)cc1", + "molecularWeight": 404.64400000000006, "SO_mean": 5.906167391, "SO_stdev": 2.456200414114149, "T80_mean": 17.173756973333333, @@ -4787,9 +4787,9 @@ }, "0:3:92": { "key": "0:3:92", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C18H18O3S2", + "smiles": "COC(=O)c1cc(OCC(C)C)cc(-c2cc3sccc3s2)c1", + "molecularWeight": 346.473, "SO_mean": 8.384374039333332, "SO_stdev": 2.3285693072230553, "T80_mean": 9.496615254333333, @@ -4797,9 +4797,9 @@ }, "0:3:93": { "key": "0:3:93", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C19H13FOS2", + "smiles": "OC(c1ccc(-c2cc3sccc3s2)cc1)c1cccc(F)c1", + "molecularWeight": 340.4440000000001, "SO_mean": 8.60428096, "SO_stdev": 2.9218014710161975, "T80_mean": 23.940169299999997, @@ -4807,9 +4807,9 @@ }, "0:3:94": { "key": "0:3:94", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C19H22N2O4S3", + "smiles": "CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2cc3sccc3s2)cc1", + "molecularWeight": 438.5960000000001, "SO_mean": 9.122152010333332, "SO_stdev": 2.3932349405695263, "T80_mean": 20.013712927333334, @@ -4817,9 +4817,9 @@ }, "0:3:95": { "key": "0:3:95", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C20H13F3OS2", + "smiles": "FC(F)(F)c1ccc(OCc2ccccc2)c(-c2cc3sccc3s2)c1", + "molecularWeight": 390.4510000000001, "SO_mean": 6.278197595666668, "SO_stdev": 3.588943744425747, "T80_mean": 15.288821707333334, @@ -4827,9 +4827,9 @@ }, "0:3:96": { "key": "0:3:96", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C20H10O2S2", + "smiles": "O=C1c2ccccc2C(=O)c2cc(-c3cc4sccc4s3)ccc21", + "molecularWeight": 346.432, "SO_mean": 10.746086306666667, "SO_stdev": 2.323784314631025, "T80_mean": 0.3845752896666667, @@ -4837,9 +4837,9 @@ }, "0:3:97": { "key": "0:3:97", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C18H20N2O3S2", + "smiles": "CCCNc1cc(OCCC)c(-c2cc3sccc3s2)cc1[N+](=O)[O-]", + "molecularWeight": 376.5030000000001, "SO_mean": 10.275285430333334, "SO_stdev": 2.6187649223166405, "T80_mean": 16.430805123333332, @@ -4847,9 +4847,9 @@ }, "0:3:98": { "key": "0:3:98", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C13H9NOS2", + "smiles": "NC(=O)c1ccc(-c2cc3sccc3s2)cc1", + "molecularWeight": 259.35499999999996, "SO_mean": 8.957010734, "SO_stdev": 1.9918513346975188, "T80_mean": 25.058426879666666, @@ -4857,9 +4857,9 @@ }, "0:3:99": { "key": "0:3:99", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C15H12O3S2", + "smiles": "COc1cc(-c2cc3sccc3s2)ccc1CC(=O)O", + "molecularWeight": 304.3920000000001, "SO_mean": 8.256223148333333, "SO_stdev": 2.6609045944502046, "T80_mean": 15.624731007666666, @@ -4867,9 +4867,9 @@ }, "0:3:100": { "key": "0:3:100", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C31H18OS2", + "smiles": "c1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2ccc(-c3cc4sccc4s3)cc21", + "molecularWeight": 470.6180000000002, "SO_mean": 10.901832305333334, "SO_stdev": 2.1140294171617238, "T80_mean": 25.482701853333335, @@ -4877,9 +4877,9 @@ }, "0:4:0": { "key": "0:4:0", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C8H6BBrS2", + "smiles": "Bc2ccc(c1ccc(Br)s1)s2", + "molecularWeight": 256.986, "SO_mean": 9.683386324899999, "SO_stdev": 2.2057880145045203, "T80_mean": 18.397200873853333, @@ -4887,9 +4887,9 @@ }, "0:4:1": { "key": "0:4:1", - "chemicalFormula": "C24H31OS", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 367.6, + "chemicalFormula": "C18H18N2O3S2", + "smiles": "CC(C)COc1cc(N)c([N+](=O)[O-])cc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 374.4870000000001, "SO_mean": 10.416501545666668, "SO_stdev": 1.845310035777603, "T80_mean": 13.350177217333332, @@ -4897,9 +4897,9 @@ }, "0:4:2": { "key": "0:4:2", - "chemicalFormula": "C19H20N3O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 306.4, + "chemicalFormula": "C24H32S3", + "smiles": "CCCCCCCCCCCCc1ccsc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 416.72100000000006, "SO_mean": 7.873166292666667, "SO_stdev": 2.598778225594659, "T80_mean": 21.012780817, @@ -4907,9 +4907,9 @@ }, "0:4:3": { "key": "0:4:3", - "chemicalFormula": "C23H22NO4", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 376.4, + "chemicalFormula": "C18H16FNOS2", + "smiles": "CCCNC(=O)c1cc(F)ccc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 345.464, "SO_mean": 7.262403549666666, "SO_stdev": 2.6644888526134056, "T80_mean": 28.902339552, @@ -4917,9 +4917,9 @@ }, "0:4:4": { "key": "0:4:4", - "chemicalFormula": "C19H14NO3", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 304.29999999999995, + "chemicalFormula": "C14H9FS2", + "smiles": "Fc1cccc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 260.358, "SO_mean": 9.340051916666667, "SO_stdev": 2.5480222615336974, "T80_mean": 24.88366286, @@ -4927,9 +4927,9 @@ }, "0:4:5": { "key": "0:4:5", - "chemicalFormula": "C32H19O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 419.5, + "chemicalFormula": "C13H13N3O2S3", + "smiles": "CN(C)S(=O)(=O)n1cnc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 339.46700000000004, "SO_mean": 8.961467403333334, "SO_stdev": 2.7380837349451643, "T80_mean": 26.526622144333334, @@ -4937,9 +4937,9 @@ }, "0:4:6": { "key": "0:4:6", - "chemicalFormula": "C28H21O3", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 405.5, + "chemicalFormula": "C20H13NO3S2", + "smiles": "O=[N+]([O-])c1ccc(Oc2ccccc2-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 379.46200000000005, "SO_mean": 8.432479915333333, "SO_stdev": 2.5991346015847117, "T80_mean": 26.880413745, @@ -4947,9 +4947,9 @@ }, "0:4:7": { "key": "0:4:7", - "chemicalFormula": "C19H14NO2S", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 320.4, + "chemicalFormula": "C19H21N3S2", + "smiles": "Cc1cc(N2CCN(C)CC2)ncc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 355.53200000000004, "SO_mean": 10.026575972333333, "SO_stdev": 2.356450187821872, "T80_mean": 14.222991623666665, @@ -4957,9 +4957,9 @@ }, "0:4:8": { "key": "0:4:8", - "chemicalFormula": "C20H18NO3", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 332.4, + "chemicalFormula": "C16H12N2O4S2", + "smiles": "COC(=O)c1cc(-c2ccc(-c3cccs3)s2)c(N)c([N+](=O)[O-])c1", + "molecularWeight": 360.4160000000001, "SO_mean": 9.169573477666667, "SO_stdev": 2.2769891374983233, "T80_mean": 3.789691852666667, @@ -4967,9 +4967,9 @@ }, "0:4:9": { "key": "0:4:9", - "chemicalFormula": "C26H26NO5", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 432.5, + "chemicalFormula": "C26H19FS3", + "smiles": "Cc1ccc(-c2ccc(-c3cccs3)s2)cc1Cc1ccc(-c2ccc(F)cc2)s1", + "molecularWeight": 446.63700000000017, "SO_mean": 9.567141165333332, "SO_stdev": 1.369483182871716, "T80_mean": 42.7871332, @@ -4977,9 +4977,9 @@ }, "0:4:10": { "key": "0:4:10", - "chemicalFormula": "C28H29O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 381.5, + "chemicalFormula": "C15H8N2O6S2", + "smiles": "O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-c1ccc(-c2cccs2)s1", + "molecularWeight": 376.37100000000004, "SO_mean": 8.027748212333334, "SO_stdev": 2.5644593226196473, "T80_mean": 7.2573715089999995, @@ -4987,9 +4987,9 @@ }, "0:4:11": { "key": "0:4:11", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C17H11NS4", + "smiles": "S=c1[nH]c(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)cs1", + "molecularWeight": 357.55, "SO_mean": 12.019750536666669, "SO_stdev": 1.6679215363756936, "T80_mean": 19.52628865233333, @@ -4997,9 +4997,9 @@ }, "0:4:12": { "key": "0:4:12", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C28H22O2S2", + "smiles": "c1ccc(COc2cc(OCc3ccccc3)cc(-c3ccc(-c4cccs4)s3)c2)cc1", + "molecularWeight": 454.6160000000001, "SO_mean": 9.649838743666667, "SO_stdev": 1.887832002915911, "T80_mean": 13.991219798666668, @@ -5007,9 +5007,9 @@ }, "0:4:13": { "key": "0:4:13", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C16H10N2OS2", + "smiles": "O=c1[nH]cnc2cc(-c3ccc(-c4cccs4)s3)ccc12", + "molecularWeight": 310.403, "SO_mean": 10.623267674666666, "SO_stdev": 2.2077967196574395, "T80_mean": 8.055169713, @@ -5017,9 +5017,9 @@ }, "0:4:14": { "key": "0:4:14", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C17H14O3S2", + "smiles": "COC(=O)c1ccc(OC)c(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 330.43, "SO_mean": 9.446517211666666, "SO_stdev": 2.1118441925270353, "T80_mean": 20.871524268666665, @@ -5027,9 +5027,9 @@ }, "0:4:15": { "key": "0:4:15", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C20H17NO2S2", + "smiles": "CCOC(=O)Cn1ccc2cc(-c3ccc(-c4cccs4)s3)ccc21", + "molecularWeight": 367.49500000000006, "SO_mean": 9.68733806, "SO_stdev": 1.6828306572740444, "T80_mean": 12.579381298000001, @@ -5037,9 +5037,9 @@ }, "0:4:16": { "key": "0:4:16", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C17H16S2", + "smiles": "Cc1cc(C)c(-c2ccc(-c3cccs3)s2)cc1C", + "molecularWeight": 284.44900000000007, "SO_mean": 8.222177024333334, "SO_stdev": 2.0973232456056894, "T80_mean": 24.089962428666666, @@ -5047,9 +5047,9 @@ }, "0:4:17": { "key": "0:4:17", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C22H13NO5S3", + "smiles": "Nc1c(S(=O)(=O)O)cc(-c2ccc(-c3cccs3)s2)c2c1C(=O)c1ccccc1C2=O", + "molecularWeight": 467.5490000000002, "SO_mean": 9.32598709, "SO_stdev": 2.068571024218135, "T80_mean": 24.252981109999997, @@ -5057,9 +5057,9 @@ }, "0:4:18": { "key": "0:4:18", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C23H23NO3S2", + "smiles": "CC(C)(C)OC(=O)CN1C(=O)CCc2cc(-c3ccc(-c4cccs4)s3)ccc21", + "molecularWeight": 425.57500000000005, "SO_mean": 10.842105741666666, "SO_stdev": 1.9230240377372083, "T80_mean": 22.057240098333335, @@ -5067,9 +5067,9 @@ }, "0:4:19": { "key": "0:4:19", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C16H16N2O2S4", + "smiles": "O=S(=O)(c1ccc(-c2ccc(-c3cccs3)s2)s1)N1CCNCC1", + "molecularWeight": 396.5840000000002, "SO_mean": 10.773299203, "SO_stdev": 1.9682705006140782, "T80_mean": 16.135483617333332, @@ -5077,9 +5077,9 @@ }, "0:4:20": { "key": "0:4:20", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C21H20N2O3S2", + "smiles": "O=C(NC1CCCCC1)c1ccc(-c2ccc(-c3cccs3)s2)c([N+](=O)[O-])c1", + "molecularWeight": 412.5360000000001, "SO_mean": 9.154731676333332, "SO_stdev": 1.6055640238328484, "T80_mean": 19.512174991333335, @@ -5087,9 +5087,9 @@ }, "0:4:21": { "key": "0:4:21", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C30H29FN4O2S2", + "smiles": "COc1cc2c(Nc3ccc(-c4ccc(-c5cccs5)s4)cc3F)ncnc2cc1OCC1CCN(C)CC1", + "molecularWeight": 560.72, "SO_mean": 13.248178658999999, "SO_stdev": 3.7288305893827243, "T80_mean": 22.246236471333333, @@ -5097,9 +5097,9 @@ }, "0:4:22": { "key": "0:4:22", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C22H18N2O3S2", + "smiles": "COc1ccc(CNc2ccc([N+](=O)[O-])cc2-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 422.53100000000006, "SO_mean": 9.497869080333333, "SO_stdev": 1.6861350724067967, "T80_mean": 0.2924876043333334, @@ -5107,9 +5107,9 @@ }, "0:4:23": { "key": "0:4:23", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C19H15NO2S2", + "smiles": "CCOC(=O)c1[nH]c2ccccc2c1-c1ccc(-c2cccs2)s1", + "molecularWeight": 353.468, "SO_mean": 9.176403521, "SO_stdev": 1.937106327448434, "T80_mean": 4.067665983666667, @@ -5117,9 +5117,9 @@ }, "0:4:24": { "key": "0:4:24", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C21H14FNOS2", + "smiles": "O=C(Nc1ccccc1)c1cc(F)ccc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 379.48100000000005, "SO_mean": 7.014975296333334, "SO_stdev": 2.68952174758601, "T80_mean": 29.30367367, @@ -5127,9 +5127,9 @@ }, "0:4:25": { "key": "0:4:25", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C19H15NOS3", + "smiles": "COc1ccc(-c2csc(C)n2)cc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 369.536, "SO_mean": 9.214137689, "SO_stdev": 1.9606744211185037, "T80_mean": 21.316686067000003, @@ -5137,9 +5137,9 @@ }, "0:4:26": { "key": "0:4:26", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C22H13N3O3S2", + "smiles": "O=[N+]([O-])c1cccc(-c2nc(-c3ccc(-c4ccc(-c5cccs5)s4)cc3)no2)c1", + "molecularWeight": 431.49800000000005, "SO_mean": 11.912788306666664, "SO_stdev": 2.1097616113366753, "T80_mean": 12.656646054, @@ -5147,9 +5147,9 @@ }, "0:4:27": { "key": "0:4:27", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C32H20S2", + "smiles": "c1csc(-c2ccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)s2)c1", + "molecularWeight": 468.64600000000013, "SO_mean": 9.325974558333334, "SO_stdev": 2.80080635491045, "T80_mean": 17.10864592, @@ -5157,9 +5157,9 @@ }, "0:4:28": { "key": "0:4:28", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C23H15NO2S2", + "smiles": "Cc1cc(-c2ccc(-c3cccs3)s2)c2c(c1N)C(=O)c1ccccc1C2=O", + "molecularWeight": 401.51200000000017, "SO_mean": 9.171862915666667, "SO_stdev": 2.7446457797961075, "T80_mean": 8.850353639, @@ -5167,9 +5167,9 @@ }, "0:4:29": { "key": "0:4:29", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C13H10S3", + "smiles": "Cc1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 262.42400000000004, "SO_mean": 10.092562147, "SO_stdev": 1.7306620320881274, "T80_mean": 22.276842407333334, @@ -5177,9 +5177,9 @@ }, "0:4:30": { "key": "0:4:30", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C23H20O2S2", + "smiles": "c1ccc(COCCOc2ccccc2-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 392.5450000000001, "SO_mean": 7.559211753, "SO_stdev": 5.403734933220328, "T80_mean": 13.712947801666667, @@ -5187,9 +5187,9 @@ }, "0:4:31": { "key": "0:4:31", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C30H22N2S2", + "smiles": "c1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(-c3ccc(-c4cccs4)s3)c2)cc1", + "molecularWeight": 474.65400000000017, "SO_mean": 8.853023498333334, "SO_stdev": 1.1739201898224076, "T80_mean": 30.777266443333332, @@ -5197,9 +5197,9 @@ }, "0:4:32": { "key": "0:4:32", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C17H12N2S2", + "smiles": "Nc1ccc2cccc(-c3ccc(-c4cccs4)s3)c2n1", + "molecularWeight": 308.43100000000004, "SO_mean": 10.074250270333332, "SO_stdev": 1.7718913556739049, "T80_mean": 13.211919109333332, @@ -5207,9 +5207,9 @@ }, "0:4:33": { "key": "0:4:33", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C22H23NO4S2", + "smiles": "CC(C)(C)OC(=O)NC(Cc1ccc(-c2ccc(-c3cccs3)s2)cc1)C(=O)O", + "molecularWeight": 429.56300000000005, "SO_mean": 9.491071563333334, "SO_stdev": 2.728157693213004, "T80_mean": 28.01180425933333, @@ -5217,9 +5217,9 @@ }, "0:4:34": { "key": "0:4:34", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C28H18S2", + "smiles": "c1ccc(-c2c3ccccc3c(-c3ccc(-c4cccs4)s3)c3ccccc23)cc1", + "molecularWeight": 418.58600000000007, "SO_mean": 9.632038501, "SO_stdev": 2.4721252519194485, "T80_mean": 12.079691531, @@ -5227,9 +5227,9 @@ }, "0:4:35": { "key": "0:4:35", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C20H14O2S3", + "smiles": "O=S(=O)(c1ccccc1)c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 382.531, "SO_mean": 10.564148193666668, "SO_stdev": 1.7820783292858902, "T80_mean": 29.24501746333333, @@ -5237,9 +5237,9 @@ }, "0:4:36": { "key": "0:4:36", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C19H18F3NO3S3", + "smiles": "CCN(CC)S(=O)(=O)c1ccc(OC(F)(F)F)cc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 461.55200000000013, "SO_mean": 7.306910965, "SO_stdev": 2.414561413551955, "T80_mean": 20.303205645333332, @@ -5247,9 +5247,9 @@ }, "0:4:37": { "key": "0:4:37", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C16H11FO3S2", + "smiles": "O=C(O)COc1cc(F)ccc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 334.39300000000003, "SO_mean": 9.392364575666667, "SO_stdev": 1.6485869003697804, "T80_mean": 30.908794987000004, @@ -5257,9 +5257,9 @@ }, "0:4:38": { "key": "0:4:38", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C22H21NO3S2", + "smiles": "COc1ccc2c(c1)c(-c1ccc(-c3cccs3)s1)cn2C(=O)OC(C)(C)C", + "molecularWeight": 411.5480000000002, "SO_mean": 9.502933809, "SO_stdev": 2.4437001766032753, "T80_mean": 5.239929674, @@ -5267,9 +5267,9 @@ }, "0:4:39": { "key": "0:4:39", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C15H9FN2S2", + "smiles": "N#Cc1ccc(-c2ccc(-c3cccs3)s2)c(F)c1N", + "molecularWeight": 300.38300000000004, "SO_mean": 10.308955316, "SO_stdev": 1.584984220299813, "T80_mean": 9.405615510999999, @@ -5277,9 +5277,9 @@ }, "0:4:40": { "key": "0:4:40", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C18H12S2", + "smiles": "c1csc(-c2ccc(-c3ccc4ccccc4c3)s2)c1", + "molecularWeight": 292.428, "SO_mean": 11.094655474, "SO_stdev": 1.6974992831514049, "T80_mean": 18.335636856666667, @@ -5287,9 +5287,9 @@ }, "0:4:41": { "key": "0:4:41", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C14H11N3O2S2", + "smiles": "COC(=O)c1nc(-c2ccc(-c3cccs3)s2)cnc1N", + "molecularWeight": 317.3950000000001, "SO_mean": 10.962736039666666, "SO_stdev": 1.6975550572294844, "T80_mean": 28.11868813, @@ -5297,9 +5297,9 @@ }, "0:4:42": { "key": "0:4:42", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C18H16N2O2S2", + "smiles": "O=[N+]([O-])c1ccc(N2CCCC2)c(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 356.472, "SO_mean": 9.289180308333334, "SO_stdev": 1.9897707650879464, "T80_mean": 9.523613651666667, @@ -5307,9 +5307,9 @@ }, "0:4:43": { "key": "0:4:43", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C16H14N2S3", + "smiles": "CNC(=S)Nc1ccccc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 330.503, "SO_mean": 8.206658183, "SO_stdev": 2.0260619914026488, "T80_mean": 17.955187162333335, @@ -5317,9 +5317,9 @@ }, "0:4:44": { "key": "0:4:44", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C14H10N4S2", + "smiles": "Cc1cc(-c2ccc(-c3cccs3)s2)c2nnnn2c1", + "molecularWeight": 298.396, "SO_mean": 10.461938293666668, "SO_stdev": 1.9842637330234327, "T80_mean": 9.627007487, @@ -5327,9 +5327,9 @@ }, "0:4:45": { "key": "0:4:45", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C22H14S2", + "smiles": "c1csc(-c2ccc(-c3ccc4cc5ccccc5cc4c3)s2)c1", + "molecularWeight": 342.48800000000006, "SO_mean": 13.150503866666668, "SO_stdev": 2.442071410656551, "T80_mean": 7.204389583, @@ -5337,9 +5337,9 @@ }, "0:4:46": { "key": "0:4:46", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C32H24S2Si", + "smiles": "c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3ccc(-c4cccs4)s3)c2)cc1", + "molecularWeight": 500.7640000000002, "SO_mean": 9.918885756333333, "SO_stdev": 2.448896946282552, "T80_mean": 33.53985057, @@ -5347,9 +5347,9 @@ }, "0:4:47": { "key": "0:4:47", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C12H8OS2", + "smiles": "c1coc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 232.329, "SO_mean": 9.929427942, "SO_stdev": 1.7482813101930132, "T80_mean": 24.945260314333336, @@ -5357,9 +5357,9 @@ }, "0:4:48": { "key": "0:4:48", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C13H11N3S2", + "smiles": "Nc1cnc(-c2ccc(-c3cccs3)s2)cc1N", + "molecularWeight": 273.386, "SO_mean": 10.132793092666667, "SO_stdev": 1.5849274033209324, "T80_mean": 14.931189714666665, @@ -5367,9 +5367,9 @@ }, "0:4:49": { "key": "0:4:49", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C19H20N2O2S3", + "smiles": "CN1CCN(S(=O)(=O)c2ccc(-c3ccc(-c4cccs4)s3)cc2)CC1", + "molecularWeight": 404.5820000000001, "SO_mean": 10.287072598333333, "SO_stdev": 1.8817979487733174, "T80_mean": 19.919272050333333, @@ -5377,9 +5377,9 @@ }, "0:4:50": { "key": "0:4:50", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C13H11N3S2", + "smiles": "Cc1nc(N)ncc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 273.386, "SO_mean": 8.78972285, "SO_stdev": 1.6653876836832366, "T80_mean": 13.115795389333334, @@ -5387,9 +5387,9 @@ }, "0:4:51": { "key": "0:4:51", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C15H8F4OS2", + "smiles": "Fc1cc(-c2ccc(-c3cccs3)s2)ccc1OC(F)(F)F", + "molecularWeight": 344.35400000000004, "SO_mean": 9.329630092666667, "SO_stdev": 1.8029291412925585, "T80_mean": 28.506169071333332, @@ -5397,9 +5397,9 @@ }, "0:4:52": { "key": "0:4:52", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C21H15FO2S2", + "smiles": "Oc1c(-c2ccc(-c3cccs3)s2)ccc(OCc2ccccc2)c1F", + "molecularWeight": 382.4810000000001, "SO_mean": 10.325226640666665, "SO_stdev": 2.397179214007613, "T80_mean": 24.37492661366667, @@ -5407,9 +5407,9 @@ }, "0:4:53": { "key": "0:4:53", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C17H15NO2S3", + "smiles": "O=S(=O)(c1cccc(-c2ccc(-c3cccs3)s2)c1)N1CCC1", + "molecularWeight": 361.51300000000015, "SO_mean": 9.548462352666666, "SO_stdev": 1.9687888844238635, "T80_mean": 14.593159027666667, @@ -5417,9 +5417,9 @@ }, "0:4:54": { "key": "0:4:54", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C18H15N3OS2", + "smiles": "NCc1nc(Cc2ccccc2-c2ccc(-c3cccs3)s2)no1", + "molecularWeight": 353.47200000000004, "SO_mean": 7.437743029666667, "SO_stdev": 2.684460166971638, "T80_mean": 35.105507141, @@ -5427,9 +5427,9 @@ }, "0:4:55": { "key": "0:4:55", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C16H8F3NS2", + "smiles": "N#Cc1ccc(C(F)(F)F)cc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 335.375, "SO_mean": 8.679826839666665, "SO_stdev": 1.9987708302410998, "T80_mean": 8.533820011666666, @@ -5437,9 +5437,9 @@ }, "0:4:56": { "key": "0:4:56", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C15H10N2S2", + "smiles": "N#Cc1cc(N)ccc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 282.39300000000003, "SO_mean": 9.544762365333334, "SO_stdev": 1.8225792361032744, "T80_mean": 8.241995216333333, @@ -5447,9 +5447,9 @@ }, "0:4:57": { "key": "0:4:57", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C15H8F3NO2S2", + "smiles": "O=[N+]([O-])c1cc(-c2ccc(-c3cccs3)s2)cc(C(F)(F)F)c1", + "molecularWeight": 355.362, "SO_mean": 9.722608840666666, "SO_stdev": 1.4909411028997788, "T80_mean": 8.877660597666667, @@ -5457,9 +5457,9 @@ }, "0:4:58": { "key": "0:4:58", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C17H10N2O2S2", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(-c3cccs3)s2)c2cccnc12", + "molecularWeight": 338.41300000000007, "SO_mean": 9.214745641, "SO_stdev": 1.857578982903956, "T80_mean": 4.367316279333333, @@ -5467,9 +5467,9 @@ }, "0:4:59": { "key": "0:4:59", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C17H16O2S3", + "smiles": "CCCS(=O)(=O)c1cccc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 348.514, "SO_mean": 9.581336641, "SO_stdev": 1.9240628894092624, "T80_mean": 19.895924561333334, @@ -5477,9 +5477,9 @@ }, "0:4:60": { "key": "0:4:60", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C13H5F4NS2", + "smiles": "Fc1nc(F)c(F)c(-c2ccc(-c3cccs3)s2)c1F", + "molecularWeight": 315.31600000000003, "SO_mean": 9.545971790666668, "SO_stdev": 2.011177838631749, "T80_mean": 8.241317406333332, @@ -5487,9 +5487,9 @@ }, "0:4:61": { "key": "0:4:61", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C16H14N2O2S2", + "smiles": "COC(=O)c1cc(-c2ccc(-c3cccs3)s2)cc(N)c1N", + "molecularWeight": 330.4340000000001, "SO_mean": 10.184003242000001, "SO_stdev": 1.6649908016510206, "T80_mean": 9.515288337, @@ -5497,9 +5497,9 @@ }, "0:4:62": { "key": "0:4:62", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C22H25N3O4S2", + "smiles": "CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2ccc(-c3cccs3)s2)cn1", + "molecularWeight": 459.59300000000013, "SO_mean": 10.291189317333334, "SO_stdev": 2.1229762315457337, "T80_mean": 7.282910567333334, @@ -5507,9 +5507,9 @@ }, "0:4:63": { "key": "0:4:63", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C22H14FNS2", + "smiles": "Fc1ccccc1-c1cc2cc(-c3ccc(-c4cccs4)s3)ccc2[nH]1", + "molecularWeight": 375.493, "SO_mean": 12.411726848666667, "SO_stdev": 2.301445374633292, "T80_mean": 29.404266478, @@ -5517,9 +5517,9 @@ }, "0:4:64": { "key": "0:4:64", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C24H24OS2", + "smiles": "Oc1ccc(-c2ccc(-c3cccs3)s2)cc1C12CC3CC(CC(C3)C1)C2", + "molecularWeight": 392.58900000000034, "SO_mean": 10.266947614666666, "SO_stdev": 1.9791534846998904, "T80_mean": 19.298715148666666, @@ -5527,9 +5527,9 @@ }, "0:4:65": { "key": "0:4:65", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C18H12N2OS2", + "smiles": "c1cncc(Oc2ccc(-c3ccc(-c4cccs4)s3)cn2)c1", + "molecularWeight": 336.44100000000003, "SO_mean": 9.886588698666666, "SO_stdev": 1.876669061074928, "T80_mean": 26.850961174000002, @@ -5537,9 +5537,9 @@ }, "0:4:66": { "key": "0:4:66", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C17H11FO2S2", + "smiles": "O=C(O)C=Cc1ccc(-c2ccc(-c3cccs3)s2)c(F)c1", + "molecularWeight": 330.40500000000003, "SO_mean": 12.12962494, "SO_stdev": 1.7426145063447622, "T80_mean": 8.699028280999999, @@ -5547,9 +5547,9 @@ }, "0:4:67": { "key": "0:4:67", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C19H21NO2S3", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 391.583, "SO_mean": 9.637071272666667, "SO_stdev": 2.0053038611311194, "T80_mean": 16.051381187333334, @@ -5557,9 +5557,9 @@ }, "0:4:68": { "key": "0:4:68", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C21H12F3NO3S2", + "smiles": "O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 447.4590000000001, "SO_mean": 9.853159826, "SO_stdev": 1.6851040044094767, "T80_mean": 13.265574323333334, @@ -5567,9 +5567,9 @@ }, "0:4:69": { "key": "0:4:69", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C12H6N2S3", + "smiles": "N#Cc1csc(-c2ccc(-c3cccs3)s2)n1", + "molecularWeight": 274.395, "SO_mean": 9.634825283333333, "SO_stdev": 1.680207999233824, "T80_mean": 6.2907569416666655, @@ -5577,9 +5577,9 @@ }, "0:4:70": { "key": "0:4:70", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C21H23NO2S2", + "smiles": "CC(NC(=O)OC(C)(C)C)c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 385.55400000000003, "SO_mean": 9.899360650333334, "SO_stdev": 1.9125952418462575, "T80_mean": 33.37007168033333, @@ -5587,9 +5587,9 @@ }, "0:4:71": { "key": "0:4:71", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C21H19NO2S2", + "smiles": "CC(C)(C)OC(=O)n1ccc2ccc(-c3ccc(-c4cccs4)s3)cc21", + "molecularWeight": 381.52200000000005, "SO_mean": 10.537883299333332, "SO_stdev": 2.3458209118363973, "T80_mean": 22.780520404, @@ -5597,9 +5597,9 @@ }, "0:4:72": { "key": "0:4:72", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C19H13NO2S3", + "smiles": "O=C(O)c1csc(Cc2ccccc2-c2ccc(-c3cccs3)s2)n1", + "molecularWeight": 383.51900000000006, "SO_mean": 6.7953452536666665, "SO_stdev": 2.2335910206336966, "T80_mean": 15.673382725000002, @@ -5607,9 +5607,9 @@ }, "0:4:73": { "key": "0:4:73", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C20H24S3", + "smiles": "CCCCCCCCc1ccsc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 360.61300000000006, "SO_mean": 8.427518348666668, "SO_stdev": 2.8014408297412983, "T80_mean": 20.55488691733333, @@ -5617,9 +5617,9 @@ }, "0:4:74": { "key": "0:4:74", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C26H27NO4S2", + "smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(-c3ccc(-c4cccs4)s3)ccc1O2", + "molecularWeight": 481.6390000000001, "SO_mean": 10.100824624, "SO_stdev": 1.4040793041985837, "T80_mean": 12.240348736666668, @@ -5627,9 +5627,9 @@ }, "0:4:75": { "key": "0:4:75", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C17H17NO3S3", + "smiles": "CCNS(=O)(=O)c1cc(-c2ccc(-c3cccs3)s2)ccc1OC", + "molecularWeight": 379.5280000000001, "SO_mean": 9.460972485333334, "SO_stdev": 1.7742432008775646, "T80_mean": 13.261105624, @@ -5637,9 +5637,9 @@ }, "0:4:76": { "key": "0:4:76", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C19H20S3", + "smiles": "CCCCSCc1ccccc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 344.57, "SO_mean": 7.590475068333333, "SO_stdev": 2.458087530540392, "T80_mean": 29.883143103333335, @@ -5647,9 +5647,9 @@ }, "0:4:77": { "key": "0:4:77", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C27H22N2O3S2", + "smiles": "Cc1noc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)c1NC(=O)OC(C)c1ccccc1", + "molecularWeight": 486.61800000000017, "SO_mean": 11.572313922666666, "SO_stdev": 1.7239148496841632, "T80_mean": 28.015028892666667, @@ -5657,9 +5657,9 @@ }, "0:4:78": { "key": "0:4:78", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C11H9N3S2", + "smiles": "Nc1cc(-c2ccc(-c3cccs3)s2)[nH]n1", + "molecularWeight": 247.348, "SO_mean": 9.037414786333333, "SO_stdev": 1.3131624500463144, "T80_mean": 12.907516725999999, @@ -5667,9 +5667,9 @@ }, "0:4:79": { "key": "0:4:79", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C32H40S2", + "smiles": "c1csc(-c2ccc(-c3c(C4CCCCC4)cc(C4CCCCC4)cc3C3CCCCC3)s2)c1", + "molecularWeight": 488.8060000000004, "SO_mean": 7.056316241333334, "SO_stdev": 1.8913628618051928, "T80_mean": 33.145632948666666, @@ -5677,9 +5677,9 @@ }, "0:4:80": { "key": "0:4:80", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C19H20N2O2S3", + "smiles": "CC(C)(C)OC(=O)N1CCc2nc(-c3ccc(-c4cccs4)s3)sc2C1", + "molecularWeight": 404.58200000000005, "SO_mean": 10.399238268666666, "SO_stdev": 1.5683405720044652, "T80_mean": 15.577769700000003, @@ -5687,9 +5687,9 @@ }, "0:4:81": { "key": "0:4:81", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C14H10O2S2", + "smiles": "Oc1ccc(O)c(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 274.366, "SO_mean": 9.286222779000001, "SO_stdev": 3.0161582406247325, "T80_mean": 10.976063933, @@ -5697,9 +5697,9 @@ }, "0:4:82": { "key": "0:4:82", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C22H21FN2S2", + "smiles": "Cc1nc2cc(-c3ccc(-c4cccs4)s3)c(F)cc2n1C1CCCCC1", + "molecularWeight": 396.55600000000027, "SO_mean": 10.362850666666667, "SO_stdev": 2.0269585974998034, "T80_mean": 9.633111255666666, @@ -5707,9 +5707,9 @@ }, "0:4:83": { "key": "0:4:83", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C26H19NS2", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4cccs4)s3)cc2)cc1", + "molecularWeight": 409.579, "SO_mean": 12.474457880000001, "SO_stdev": 1.8946305386426627, "T80_mean": 18.689399647, @@ -5717,9 +5717,9 @@ }, "0:4:84": { "key": "0:4:84", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C20H21NO2S2", + "smiles": "Cc1ccc(NC(=O)OC(C)(C)C)cc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 371.52700000000004, "SO_mean": 8.479296819333333, "SO_stdev": 2.0763276402554527, "T80_mean": 11.800936471666667, @@ -5727,9 +5727,9 @@ }, "0:4:85": { "key": "0:4:85", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C20H19NO3S2", + "smiles": "COC(=O)c1ccc(N2CCOCC2)c(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 385.51, "SO_mean": 8.219828883, "SO_stdev": 1.9868743497467924, "T80_mean": 21.040578697, @@ -5737,9 +5737,9 @@ }, "0:4:86": { "key": "0:4:86", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C18H16O3S2", + "smiles": "CCOC(=O)COc1ccccc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 344.457, "SO_mean": 9.126758992666666, "SO_stdev": 1.6671474655971092, "T80_mean": 21.336739292666667, @@ -5747,9 +5747,9 @@ }, "0:4:87": { "key": "0:4:87", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C17H14S2", + "smiles": "C=CCc1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 282.433, "SO_mean": 10.088637874, "SO_stdev": 2.345034199705797, "T80_mean": 35.050400546666665, @@ -5757,9 +5757,9 @@ }, "0:4:88": { "key": "0:4:88", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C19H17NOS2", + "smiles": "O=Cc1c(-c2ccc(-c3cccs3)s2)cccc1N1CCCC1", + "molecularWeight": 339.4850000000002, "SO_mean": 9.516958429, "SO_stdev": 2.8082489913420097, "T80_mean": 14.547594410666667, @@ -5767,9 +5767,9 @@ }, "0:4:89": { "key": "0:4:89", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C23H28S2", + "smiles": "CCCCCCCCCc1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 368.61100000000005, "SO_mean": 9.590540383333334, "SO_stdev": 2.225216588123361, "T80_mean": 29.544763815333337, @@ -5777,9 +5777,9 @@ }, "0:4:90": { "key": "0:4:90", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C18H16O3S2", + "smiles": "CCOc1c(OC)cc(C=O)cc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 344.457, "SO_mean": 8.297912169333333, "SO_stdev": 2.542939614779448, "T80_mean": 3.3671338083333335, @@ -5787,9 +5787,9 @@ }, "0:4:91": { "key": "0:4:91", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C28H30S2", + "smiles": "CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 430.6820000000001, "SO_mean": 7.776737014999999, "SO_stdev": 1.9468745642756866, "T80_mean": 33.02279723, @@ -5797,9 +5797,9 @@ }, "0:4:92": { "key": "0:4:92", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C20H20O3S2", + "smiles": "COC(=O)c1cc(OCC(C)C)cc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 372.511, "SO_mean": 9.510375664, "SO_stdev": 2.276119951636352, "T80_mean": 7.290942657333333, @@ -5807,9 +5807,9 @@ }, "0:4:93": { "key": "0:4:93", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C21H15FOS2", + "smiles": "OC(c1ccc(-c2ccc(-c3cccs3)s2)cc1)c1cccc(F)c1", + "molecularWeight": 366.4820000000001, "SO_mean": 10.255485208, "SO_stdev": 1.9754935012728898, "T80_mean": 34.13487676333333, @@ -5817,9 +5817,9 @@ }, "0:4:94": { "key": "0:4:94", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C21H24N2O4S3", + "smiles": "CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 464.6340000000001, "SO_mean": 10.591919274, "SO_stdev": 2.441323234444869, "T80_mean": 20.380594396333333, @@ -5827,9 +5827,9 @@ }, "0:4:95": { "key": "0:4:95", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C22H15F3OS2", + "smiles": "FC(F)(F)c1ccc(OCc2ccccc2)c(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 416.4890000000001, "SO_mean": 8.518200196, "SO_stdev": 3.713716343119565, "T80_mean": 19.915061824000002, @@ -5837,9 +5837,9 @@ }, "0:4:96": { "key": "0:4:96", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C22H12O2S2", + "smiles": "O=C1c2ccccc2C(=O)c2cc(-c3ccc(-c4cccs4)s3)ccc21", + "molecularWeight": 372.47, "SO_mean": 11.883624036666667, "SO_stdev": 1.6674739264408613, "T80_mean": -3.994612149, @@ -5847,9 +5847,9 @@ }, "0:4:97": { "key": "0:4:97", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C20H22N2O3S2", + "smiles": "CCCNc1cc(OCCC)c(-c2ccc(-c3cccs3)s2)cc1[N+](=O)[O-]", + "molecularWeight": 402.54100000000005, "SO_mean": 11.059522579000001, "SO_stdev": 1.887620616881009, "T80_mean": 14.017380577333334, @@ -5857,9 +5857,9 @@ }, "0:4:98": { "key": "0:4:98", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C15H11NOS2", + "smiles": "NC(=O)c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 285.393, "SO_mean": 10.453249376, "SO_stdev": 1.6709184096196124, "T80_mean": 35.404253536, @@ -5867,9 +5867,9 @@ }, "0:4:99": { "key": "0:4:99", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C17H14O3S2", + "smiles": "COc1cc(-c2ccc(-c3cccs3)s2)ccc1CC(=O)O", + "molecularWeight": 330.4300000000001, "SO_mean": 10.017547859333334, "SO_stdev": 1.713702423703471, "T80_mean": 21.423967470666668, @@ -5877,9 +5877,9 @@ }, "0:4:100": { "key": "0:4:100", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C33H20OS2", + "smiles": "c1csc(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5Oc5ccccc53)c3ccccc3-4)s2)c1", + "molecularWeight": 496.6560000000002, "SO_mean": 12.340034743333334, "SO_stdev": 1.6584176892785307, "T80_mean": 28.416085729999995, @@ -5887,9 +5887,9 @@ }, "0:5:0": { "key": "0:5:0", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C6H6BBr", + "smiles": "Bc1cccc(Br)c1", + "molecularWeight": 168.83, "SO_mean": 2.340646088303333, "SO_stdev": 1.3945532566283283, "T80_mean": 40.52441434151, @@ -5897,9 +5897,9 @@ }, "0:5:1": { "key": "0:5:1", - "chemicalFormula": "C16H27S", - "smiles": "CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 251.5, + "chemicalFormula": "C16H18N2O3", + "smiles": "CC(C)COc1cc(N)c([N+](=O)[O-])cc1-c1ccccc1", + "molecularWeight": 286.331, "SO_mean": 2.810280046666667, "SO_stdev": 1.4155424402023857, "T80_mean": 8.534417271, @@ -5907,9 +5907,9 @@ }, "0:5:2": { "key": "0:5:2", - "chemicalFormula": "C11H16N3", - "smiles": "CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 190.3, + "chemicalFormula": "C22H32S", + "smiles": "CCCCCCCCCCCCc1ccsc1-c1ccccc1", + "molecularWeight": 328.565, "SO_mean": 1.792535519, "SO_stdev": 1.2567287465177412, "T80_mean": 52.897999176666666, @@ -5917,9 +5917,9 @@ }, "0:5:3": { "key": "0:5:3", - "chemicalFormula": "C15H18NO3", - "smiles": "CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 260.3, + "chemicalFormula": "C16H16FNO", + "smiles": "CCCNC(=O)c1cc(F)ccc1-c1ccccc1", + "molecularWeight": 257.308, "SO_mean": 1.8671475596666667, "SO_stdev": 1.5209251685522516, "T80_mean": 54.081608673333335, @@ -5927,9 +5927,9 @@ }, "0:5:4": { "key": "0:5:4", - "chemicalFormula": "C11H10NO2", - "smiles": "CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 188.2, + "chemicalFormula": "C12H9F", + "smiles": "Fc1cccc(-c2ccccc2)c1", + "molecularWeight": 172.202, "SO_mean": 1.915124766, "SO_stdev": 1.4928104218462401, "T80_mean": 52.66868176, @@ -5937,9 +5937,9 @@ }, "0:5:5": { "key": "0:5:5", - "chemicalFormula": "C24H15", - "smiles": "C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 303.4, + "chemicalFormula": "C11H13N3O2S", + "smiles": "CN(C)S(=O)(=O)n1cnc(-c2ccccc2)c1", + "molecularWeight": 251.31100000000004, "SO_mean": 1.9005232396666667, "SO_stdev": 1.6498969544629407, "T80_mean": 53.700212721999996, @@ -5947,9 +5947,9 @@ }, "0:5:6": { "key": "0:5:6", - "chemicalFormula": "C20H17O2", - "smiles": "C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 289.4, + "chemicalFormula": "C18H13NO3", + "smiles": "O=[N+]([O-])c1ccc(Oc2ccccc2-c2ccccc2)cc1", + "molecularWeight": 291.30600000000004, "SO_mean": 1.7773207466666667, "SO_stdev": 1.1897022810183013, "T80_mean": 33.01386314, @@ -5957,9 +5957,9 @@ }, "0:5:7": { "key": "0:5:7", - "chemicalFormula": "C11H10NOS", - "smiles": "COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 204.3, + "chemicalFormula": "C17H21N3", + "smiles": "Cc1cc(N2CCN(C)CC2)ncc1-c1ccccc1", + "molecularWeight": 267.37600000000003, "SO_mean": 2.432122569666667, "SO_stdev": 1.6713953987572792, "T80_mean": 39.64468437833333, @@ -5967,9 +5967,9 @@ }, "0:5:8": { "key": "0:5:8", - "chemicalFormula": "C12H14NO2", - "smiles": "CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 216.3, + "chemicalFormula": "C14H12N2O4", + "smiles": "COC(=O)c1cc(-c2ccccc2)c(N)c([N+](=O)[O-])c1", + "molecularWeight": 272.26, "SO_mean": 3.0258346940000003, "SO_stdev": 1.3877370428745268, "T80_mean": 1.3455119296666667, @@ -5977,9 +5977,9 @@ }, "0:5:9": { "key": "0:5:9", - "chemicalFormula": "C18H22NO4", - "smiles": "CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 316.4, + "chemicalFormula": "C24H19FS", + "smiles": "Cc1ccc(-c2ccccc2)cc1Cc1ccc(-c2ccc(F)cc2)s1", + "molecularWeight": 358.481, "SO_mean": 2.3888936533333336, "SO_stdev": 1.2427603202712625, "T80_mean": 47.61111726666667, @@ -5987,9 +5987,9 @@ }, "0:5:10": { "key": "0:5:10", - "chemicalFormula": "C20H25", - "smiles": "CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 265.4, + "chemicalFormula": "C13H8N2O6", + "smiles": "O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-c1ccccc1", + "molecularWeight": 288.215, "SO_mean": 2.2194797876666668, "SO_stdev": 1.4909370704391969, "T80_mean": 21.058762396666665, @@ -5997,9 +5997,9 @@ }, "0:5:11": { "key": "0:5:11", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C15H11NS2", + "smiles": "S=c1[nH]c(-c2ccc(-c3ccccc3)cc2)cs1", + "molecularWeight": 269.394, "SO_mean": 3.4578051836666663, "SO_stdev": 1.494654518530034, "T80_mean": 46.929433929999995, @@ -6007,9 +6007,9 @@ }, "0:5:12": { "key": "0:5:12", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C26H22O2", + "smiles": "c1ccc(COc2cc(OCc3ccccc3)cc(-c3ccccc3)c2)cc1", + "molecularWeight": 366.46000000000004, "SO_mean": 1.989522035, "SO_stdev": 1.594155100699497, "T80_mean": 30.45981226533333, @@ -6017,9 +6017,9 @@ }, "0:5:13": { "key": "0:5:13", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C14H10N2O", + "smiles": "O=c1[nH]cnc2cc(-c3ccccc3)ccc12", + "molecularWeight": 222.247, "SO_mean": 1.9692798079999998, "SO_stdev": 1.4637060311042818, "T80_mean": 28.202095816666667, @@ -6027,9 +6027,9 @@ }, "0:5:14": { "key": "0:5:14", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C15H14O3", + "smiles": "COC(=O)c1ccc(OC)c(-c2ccccc2)c1", + "molecularWeight": 242.274, "SO_mean": 1.8616800083333336, "SO_stdev": 1.4286842868652843, "T80_mean": 50.297583796666665, @@ -6037,9 +6037,9 @@ }, "0:5:15": { "key": "0:5:15", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C18H17NO2", + "smiles": "CCOC(=O)Cn1ccc2cc(-c3ccccc3)ccc21", + "molecularWeight": 279.33900000000006, "SO_mean": 2.0091908523333335, "SO_stdev": 1.5462210299302501, "T80_mean": 44.189758358666666, @@ -6047,9 +6047,9 @@ }, "0:5:16": { "key": "0:5:16", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C15H16", + "smiles": "Cc1cc(C)c(-c2ccccc2)cc1C", + "molecularWeight": 196.293, "SO_mean": 1.8424747473333334, "SO_stdev": 1.5632744417774223, "T80_mean": 50.23020159666667, @@ -6057,9 +6057,9 @@ }, "0:5:17": { "key": "0:5:17", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H13NO5S", + "smiles": "Nc1c(S(=O)(=O)O)cc(-c2ccccc2)c2c1C(=O)c1ccccc1C2=O", + "molecularWeight": 379.39300000000014, "SO_mean": 3.549646284, "SO_stdev": 1.623494871234206, "T80_mean": 12.974373064666667, @@ -6067,9 +6067,9 @@ }, "0:5:18": { "key": "0:5:18", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C21H23NO3", + "smiles": "CC(C)(C)OC(=O)CN1C(=O)CCc2cc(-c3ccccc3)ccc21", + "molecularWeight": 337.419, "SO_mean": 2.093593302, "SO_stdev": 1.4178771393815068, "T80_mean": 53.59109038, @@ -6077,9 +6077,9 @@ }, "0:5:19": { "key": "0:5:19", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C14H16N2O2S2", + "smiles": "O=S(=O)(c1ccc(-c2ccccc2)s1)N1CCNCC1", + "molecularWeight": 308.4280000000001, "SO_mean": 2.7760416373333334, "SO_stdev": 1.641774612519396, "T80_mean": 55.146692806666664, @@ -6087,9 +6087,9 @@ }, "0:5:20": { "key": "0:5:20", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C19H20N2O3", + "smiles": "O=C(NC1CCCCC1)c1ccc(-c2ccccc2)c([N+](=O)[O-])c1", + "molecularWeight": 324.3800000000001, "SO_mean": 2.153721898666667, "SO_stdev": 1.470222771297975, "T80_mean": 34.43350871, @@ -6097,9 +6097,9 @@ }, "0:5:21": { "key": "0:5:21", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C28H29FN4O2", + "smiles": "COc1cc2c(Nc3ccc(-c4ccccc4)cc3F)ncnc2cc1OCC1CCN(C)CC1", + "molecularWeight": 472.56400000000036, "SO_mean": 5.148184165, "SO_stdev": 1.436227438036947, "T80_mean": 34.09955348333333, @@ -6107,9 +6107,9 @@ }, "0:5:22": { "key": "0:5:22", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H18N2O3", + "smiles": "COc1ccc(CNc2ccc([N+](=O)[O-])cc2-c2ccccc2)cc1", + "molecularWeight": 334.375, "SO_mean": 4.013703628, "SO_stdev": 1.3559669701960233, "T80_mean": 8.237518659333334, @@ -6117,9 +6117,9 @@ }, "0:5:23": { "key": "0:5:23", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C17H15NO2", + "smiles": "CCOC(=O)c1[nH]c2ccccc2c1-c1ccccc1", + "molecularWeight": 265.312, "SO_mean": 2.7114298503333334, "SO_stdev": 1.6691112624061184, "T80_mean": 35.292322169, @@ -6127,9 +6127,9 @@ }, "0:5:24": { "key": "0:5:24", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C19H14FNO", + "smiles": "O=C(Nc1ccccc1)c1cc(F)ccc1-c1ccccc1", + "molecularWeight": 291.325, "SO_mean": 1.795236705, "SO_stdev": 1.3320975027728754, "T80_mean": 37.892982749999994, @@ -6137,9 +6137,9 @@ }, "0:5:25": { "key": "0:5:25", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C17H15NOS", + "smiles": "COc1ccc(-c2csc(C)n2)cc1-c1ccccc1", + "molecularWeight": 281.38, "SO_mean": 1.7085928766666667, "SO_stdev": 1.140836049404714, "T80_mean": 49.359639181999995, @@ -6147,9 +6147,9 @@ }, "0:5:26": { "key": "0:5:26", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H13N3O3", + "smiles": "O=[N+]([O-])c1cccc(-c2nc(-c3ccc(-c4ccccc4)cc3)no2)c1", + "molecularWeight": 343.34200000000004, "SO_mean": 2.6371856323333334, "SO_stdev": 1.6760894308528878, "T80_mean": 23.662643544, @@ -6157,9 +6157,9 @@ }, "0:5:27": { "key": "0:5:27", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C30H20", + "smiles": "c1ccc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)cc1", + "molecularWeight": 380.49000000000007, "SO_mean": 3.986521391666667, "SO_stdev": 1.6050366810907999, "T80_mean": 13.770072092666666, @@ -6167,9 +6167,9 @@ }, "0:5:28": { "key": "0:5:28", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C21H15NO2", + "smiles": "Cc1cc(-c2ccccc2)c2c(c1N)C(=O)c1ccccc1C2=O", + "molecularWeight": 313.35600000000005, "SO_mean": 3.5848479823333332, "SO_stdev": 1.57587534284516, "T80_mean": 15.700002117333334, @@ -6177,9 +6177,9 @@ }, "0:5:29": { "key": "0:5:29", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C11H10S", + "smiles": "Cc1ccc(-c2ccccc2)s1", + "molecularWeight": 174.268, "SO_mean": 2.429416318, "SO_stdev": 1.5011657648433778, "T80_mean": 56.57194317666667, @@ -6187,9 +6187,9 @@ }, "0:5:30": { "key": "0:5:30", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C21H20O2", + "smiles": "c1ccc(COCCOc2ccccc2-c2ccccc2)cc1", + "molecularWeight": 304.389, "SO_mean": 1.8375230470000001, "SO_stdev": 1.3202998526525427, "T80_mean": 48.281756426666675, @@ -6197,9 +6197,9 @@ }, "0:5:31": { "key": "0:5:31", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C28H22N2", + "smiles": "c1ccc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)cc1", + "molecularWeight": 386.4980000000001, "SO_mean": 2.0304150819999998, "SO_stdev": 1.5956597517809243, "T80_mean": 33.361588741, @@ -6207,9 +6207,9 @@ }, "0:5:32": { "key": "0:5:32", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C15H12N2", + "smiles": "Nc1ccc2cccc(-c3ccccc3)c2n1", + "molecularWeight": 220.275, "SO_mean": 2.4884605443333334, "SO_stdev": 1.7126926053358034, "T80_mean": 49.64311133, @@ -6217,9 +6217,9 @@ }, "0:5:33": { "key": "0:5:33", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H23NO4", + "smiles": "CC(C)(C)OC(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(=O)O", + "molecularWeight": 341.40700000000004, "SO_mean": 1.911224582, "SO_stdev": 1.5188270376988902, "T80_mean": 52.825655033333334, @@ -6227,9 +6227,9 @@ }, "0:5:34": { "key": "0:5:34", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C26H18", + "smiles": "c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1", + "molecularWeight": 330.43, "SO_mean": 3.5591400066666665, "SO_stdev": 1.5001636546241055, "T80_mean": 21.296673079666665, @@ -6237,9 +6237,9 @@ }, "0:5:35": { "key": "0:5:35", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C18H14O2S", + "smiles": "O=S(=O)(c1ccccc1)c1ccc(-c2ccccc2)cc1", + "molecularWeight": 294.375, "SO_mean": 2.0984247136666667, "SO_stdev": 1.4784272401554817, "T80_mean": 49.28755949, @@ -6247,9 +6247,9 @@ }, "0:5:36": { "key": "0:5:36", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C17H18F3NO3S", + "smiles": "CCN(CC)S(=O)(=O)c1ccc(OC(F)(F)F)cc1-c1ccccc1", + "molecularWeight": 373.3960000000001, "SO_mean": 1.963572689, "SO_stdev": 1.5763614310590872, "T80_mean": 53.426843569999996, @@ -6257,9 +6257,9 @@ }, "0:5:37": { "key": "0:5:37", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C14H11FO3", + "smiles": "O=C(O)COc1cc(F)ccc1-c1ccccc1", + "molecularWeight": 246.23700000000002, "SO_mean": 1.7777050289999998, "SO_stdev": 1.367207790470132, "T80_mean": 51.1667783, @@ -6267,9 +6267,9 @@ }, "0:5:38": { "key": "0:5:38", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H21NO3", + "smiles": "COc1ccc2c(c1)c(-c1ccccc1)cn2C(=O)OC(C)(C)C", + "molecularWeight": 323.3920000000001, "SO_mean": 1.8531118873333332, "SO_stdev": 1.2493126584111387, "T80_mean": 37.10871953066667, @@ -6277,9 +6277,9 @@ }, "0:5:39": { "key": "0:5:39", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C13H9FN2", + "smiles": "N#Cc1ccc(-c2ccccc2)c(F)c1N", + "molecularWeight": 212.22699999999995, "SO_mean": 2.4637720890000003, "SO_stdev": 1.749326072604872, "T80_mean": 44.42562451999999, @@ -6287,9 +6287,9 @@ }, "0:5:40": { "key": "0:5:40", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C16H12", + "smiles": "c1ccc(-c2ccc3ccccc3c2)cc1", + "molecularWeight": 204.272, "SO_mean": 2.1564879906666667, "SO_stdev": 1.645980286219801, "T80_mean": 50.172560526666665, @@ -6297,9 +6297,9 @@ }, "0:5:41": { "key": "0:5:41", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C12H11N3O2", + "smiles": "COC(=O)c1nc(-c2ccccc2)cnc1N", + "molecularWeight": 229.23900000000003, "SO_mean": 3.0695346773333334, "SO_stdev": 1.547617225938863, "T80_mean": 39.541121243333336, @@ -6307,9 +6307,9 @@ }, "0:5:42": { "key": "0:5:42", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C16H16N2O2", + "smiles": "O=[N+]([O-])c1ccc(N2CCCC2)c(-c2ccccc2)c1", + "molecularWeight": 268.316, "SO_mean": 3.548922116, "SO_stdev": 1.4800020585656775, "T80_mean": 13.556470848333333, @@ -6317,9 +6317,9 @@ }, "0:5:43": { "key": "0:5:43", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C14H14N2S", + "smiles": "CNC(=S)Nc1ccccc1-c1ccccc1", + "molecularWeight": 242.347, "SO_mean": 2.0093286249999998, "SO_stdev": 1.5344211660130067, "T80_mean": 25.344558027999998, @@ -6327,9 +6327,9 @@ }, "0:5:44": { "key": "0:5:44", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C12H10N4", + "smiles": "Cc1cc(-c2ccccc2)c2nnnn2c1", + "molecularWeight": 210.24, "SO_mean": 2.4242845213333335, "SO_stdev": 1.6936554974034976, "T80_mean": 57.32856758, @@ -6337,9 +6337,9 @@ }, "0:5:45": { "key": "0:5:45", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H14", + "smiles": "c1ccc(-c2ccc3cc4ccccc4cc3c2)cc1", + "molecularWeight": 254.332, "SO_mean": 2.8320830603333333, "SO_stdev": 1.5282206100703566, "T80_mean": 25.484984330666666, @@ -6347,9 +6347,9 @@ }, "0:5:46": { "key": "0:5:46", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C30H24Si", + "smiles": "c1ccc(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1", + "molecularWeight": 412.60800000000006, "SO_mean": 1.9449963966666666, "SO_stdev": 1.4999668795491474, "T80_mean": 33.39245605, @@ -6357,9 +6357,9 @@ }, "0:5:47": { "key": "0:5:47", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C10H8O", + "smiles": "c1ccc(-c2ccco2)cc1", + "molecularWeight": 144.17299999999997, "SO_mean": 2.2293797696666666, "SO_stdev": 1.6532756368840662, "T80_mean": 53.874597171, @@ -6367,9 +6367,9 @@ }, "0:5:48": { "key": "0:5:48", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C11H11N3", + "smiles": "Nc1cnc(-c2ccccc2)cc1N", + "molecularWeight": 185.23, "SO_mean": 2.4340290159999998, "SO_stdev": 1.5828608051573028, "T80_mean": 43.03602092, @@ -6377,9 +6377,9 @@ }, "0:5:49": { "key": "0:5:49", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C17H20N2O2S", + "smiles": "CN1CCN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1", + "molecularWeight": 316.4260000000001, "SO_mean": 2.007207140333333, "SO_stdev": 1.5495628080422605, "T80_mean": 54.077820136666666, @@ -6387,9 +6387,9 @@ }, "0:5:50": { "key": "0:5:50", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C11H11N3", + "smiles": "Cc1nc(N)ncc1-c1ccccc1", + "molecularWeight": 185.23000000000002, "SO_mean": 1.8397091073333331, "SO_stdev": 1.414163814872268, "T80_mean": 34.033270677, @@ -6397,9 +6397,9 @@ }, "0:5:51": { "key": "0:5:51", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C13H8F4O", + "smiles": "Fc1cc(-c2ccccc2)ccc1OC(F)(F)F", + "molecularWeight": 256.198, "SO_mean": 1.9129432180000003, "SO_stdev": 1.5363250113513895, "T80_mean": 52.72137092, @@ -6407,9 +6407,9 @@ }, "0:5:52": { "key": "0:5:52", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C19H15FO2", + "smiles": "Oc1c(-c2ccccc2)ccc(OCc2ccccc2)c1F", + "molecularWeight": 294.325, "SO_mean": 1.9683829366666667, "SO_stdev": 1.4549277479288965, "T80_mean": 48.60235215666666, @@ -6417,9 +6417,9 @@ }, "0:5:53": { "key": "0:5:53", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C15H15NO2S", + "smiles": "O=S(=O)(c1cccc(-c2ccccc2)c1)N1CCC1", + "molecularWeight": 273.3570000000001, "SO_mean": 1.991141446, "SO_stdev": 1.5387308692206842, "T80_mean": 51.02234337666667, @@ -6427,9 +6427,9 @@ }, "0:5:54": { "key": "0:5:54", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C16H15N3O", + "smiles": "NCc1nc(Cc2ccccc2-c2ccccc2)no1", + "molecularWeight": 265.31600000000003, "SO_mean": 1.9536538906666667, "SO_stdev": 1.5340829137717562, "T80_mean": 56.22452981, @@ -6437,9 +6437,9 @@ }, "0:5:55": { "key": "0:5:55", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C14H8F3N", + "smiles": "N#Cc1ccc(C(F)(F)F)cc1-c1ccccc1", + "molecularWeight": 247.21900000000002, "SO_mean": 1.9281674266666666, "SO_stdev": 1.450880748490133, "T80_mean": 39.07710605533333, @@ -6447,9 +6447,9 @@ }, "0:5:56": { "key": "0:5:56", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C13H10N2", + "smiles": "N#Cc1cc(N)ccc1-c1ccccc1", + "molecularWeight": 194.23700000000002, "SO_mean": 2.425239812, "SO_stdev": 1.5744612796759854, "T80_mean": 37.926258217333334, @@ -6457,9 +6457,9 @@ }, "0:5:57": { "key": "0:5:57", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C13H8F3NO2", + "smiles": "O=[N+]([O-])c1cc(-c2ccccc2)cc(C(F)(F)F)c1", + "molecularWeight": 267.20599999999996, "SO_mean": 1.9942466643333334, "SO_stdev": 1.4354306868871136, "T80_mean": 16.011724988, @@ -6467,9 +6467,9 @@ }, "0:5:58": { "key": "0:5:58", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C15H10N2O2", + "smiles": "O=[N+]([O-])c1ccc(-c2ccccc2)c2cccnc12", + "molecularWeight": 250.257, "SO_mean": 2.4731082803333333, "SO_stdev": 1.3046106791167615, "T80_mean": 18.266586422, @@ -6477,9 +6477,9 @@ }, "0:5:59": { "key": "0:5:59", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C15H16O2S", + "smiles": "CCCS(=O)(=O)c1cccc(-c2ccccc2)c1", + "molecularWeight": 260.358, "SO_mean": 1.718264808, "SO_stdev": 1.3525956888979354, "T80_mean": 51.257450336666665, @@ -6487,9 +6487,9 @@ }, "0:5:60": { "key": "0:5:60", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C11H5F4N", + "smiles": "Fc1nc(F)c(F)c(-c2ccccc2)c1F", + "molecularWeight": 227.16000000000003, "SO_mean": 1.870834701, "SO_stdev": 1.4510763383852667, "T80_mean": 30.521731000666666, @@ -6497,9 +6497,9 @@ }, "0:5:61": { "key": "0:5:61", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C14H14N2O2", + "smiles": "COC(=O)c1cc(-c2ccccc2)cc(N)c1N", + "molecularWeight": 242.278, "SO_mean": 2.7593454026666664, "SO_stdev": 1.593331494419924, "T80_mean": 31.190814631, @@ -6507,9 +6507,9 @@ }, "0:5:62": { "key": "0:5:62", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H25N3O4", + "smiles": "CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2ccccc2)cn1", + "molecularWeight": 371.43700000000007, "SO_mean": 1.9670722113333337, "SO_stdev": 1.4056885750710257, "T80_mean": 42.450267063333335, @@ -6517,9 +6517,9 @@ }, "0:5:63": { "key": "0:5:63", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H14FN", + "smiles": "Fc1ccccc1-c1cc2cc(-c3ccccc3)ccc2[nH]1", + "molecularWeight": 287.337, "SO_mean": 3.526839812, "SO_stdev": 1.6607307276921535, "T80_mean": 42.67026696, @@ -6527,9 +6527,9 @@ }, "0:5:64": { "key": "0:5:64", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C22H24O", + "smiles": "Oc1ccc(-c2ccccc2)cc1C12CC3CC(CC(C3)C1)C2", + "molecularWeight": 304.4330000000001, "SO_mean": 1.8683898509999999, "SO_stdev": 1.4176701084889713, "T80_mean": 48.16342568633333, @@ -6537,9 +6537,9 @@ }, "0:5:65": { "key": "0:5:65", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C16H12N2O", + "smiles": "c1ccc(-c2ccc(Oc3cccnc3)nc2)cc1", + "molecularWeight": 248.28500000000003, "SO_mean": 2.129021682, "SO_stdev": 1.65721734121496, "T80_mean": 41.41726193333333, @@ -6547,9 +6547,9 @@ }, "0:5:66": { "key": "0:5:66", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C15H11FO2", + "smiles": "O=C(O)C=Cc1ccc(-c2ccccc2)c(F)c1", + "molecularWeight": 242.249, "SO_mean": 3.141119673, "SO_stdev": 1.1681531952584014, "T80_mean": 46.36081397666667, @@ -6557,9 +6557,9 @@ }, "0:5:67": { "key": "0:5:67", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C17H21NO2S", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(-c2ccccc2)c1", + "molecularWeight": 303.42699999999996, "SO_mean": 1.896263159, "SO_stdev": 1.548878603118007, "T80_mean": 48.123446376666664, @@ -6567,9 +6567,9 @@ }, "0:5:68": { "key": "0:5:68", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C19H12F3NO3", + "smiles": "O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2ccccc2)cc1", + "molecularWeight": 359.30300000000005, "SO_mean": 2.2297587256666667, "SO_stdev": 1.4568434456042265, "T80_mean": 20.556478538666667, @@ -6577,9 +6577,9 @@ }, "0:5:69": { "key": "0:5:69", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C10H6N2S", + "smiles": "N#Cc1csc(-c2ccccc2)n1", + "molecularWeight": 186.239, "SO_mean": 2.3720066456666666, "SO_stdev": 1.6512976044021965, "T80_mean": 33.89553411833334, @@ -6587,9 +6587,9 @@ }, "0:5:70": { "key": "0:5:70", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C19H23NO2", + "smiles": "CC(NC(=O)OC(C)(C)C)c1ccc(-c2ccccc2)cc1", + "molecularWeight": 297.39799999999997, "SO_mean": 1.8552982096666666, "SO_stdev": 1.482997527094887, "T80_mean": 51.950559989999995, @@ -6597,9 +6597,9 @@ }, "0:5:71": { "key": "0:5:71", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C19H19NO2", + "smiles": "CC(C)(C)OC(=O)n1ccc2ccc(-c3ccccc3)cc21", + "molecularWeight": 293.36600000000004, "SO_mean": 2.2683540316666666, "SO_stdev": 1.5463243966600566, "T80_mean": 56.705112893333336, @@ -6607,9 +6607,9 @@ }, "0:5:72": { "key": "0:5:72", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C17H13NO2S", + "smiles": "O=C(O)c1csc(Cc2ccccc2-c2ccccc2)n1", + "molecularWeight": 295.363, "SO_mean": 2.0399558790000003, "SO_stdev": 1.6431652505961531, "T80_mean": 42.69796085666667, @@ -6617,9 +6617,9 @@ }, "0:5:73": { "key": "0:5:73", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C18H24S", + "smiles": "CCCCCCCCc1ccsc1-c1ccccc1", + "molecularWeight": 272.45700000000005, "SO_mean": 1.772919015, "SO_stdev": 1.2486532745693812, "T80_mean": 52.25812201666667, @@ -6627,9 +6627,9 @@ }, "0:5:74": { "key": "0:5:74", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C24H27NO4", + "smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(-c3ccccc3)ccc1O2", + "molecularWeight": 393.48300000000006, "SO_mean": 2.0873046066666667, "SO_stdev": 1.5856284490786827, "T80_mean": 39.458081920000005, @@ -6637,9 +6637,9 @@ }, "0:5:75": { "key": "0:5:75", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C15H17NO3S", + "smiles": "CCNS(=O)(=O)c1cc(-c2ccccc2)ccc1OC", + "molecularWeight": 291.37200000000007, "SO_mean": 1.8321797999999998, "SO_stdev": 1.3689847445548156, "T80_mean": 39.820014775333334, @@ -6647,9 +6647,9 @@ }, "0:5:76": { "key": "0:5:76", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C17H20S", + "smiles": "CCCCSCc1ccccc1-c1ccccc1", + "molecularWeight": 256.414, "SO_mean": 1.8882893313333333, "SO_stdev": 1.6704287869586827, "T80_mean": 54.508155253333335, @@ -6657,9 +6657,9 @@ }, "0:5:77": { "key": "0:5:77", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C25H22N2O3", + "smiles": "Cc1noc(-c2ccc(-c3ccccc3)cc2)c1NC(=O)OC(C)c1ccccc1", + "molecularWeight": 398.46200000000016, "SO_mean": 3.439567375333333, "SO_stdev": 1.7818592468327379, "T80_mean": 55.00253708333333, @@ -6667,9 +6667,9 @@ }, "0:5:78": { "key": "0:5:78", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C9H9N3", + "smiles": "Nc1cc(-c2ccccc2)[nH]n1", + "molecularWeight": 159.192, "SO_mean": 1.8569036923333335, "SO_stdev": 1.4406593819448625, "T80_mean": 42.59088030266667, @@ -6677,9 +6677,9 @@ }, "0:5:79": { "key": "0:5:79", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C30H40", + "smiles": "c1ccc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc1", + "molecularWeight": 400.6500000000002, "SO_mean": 1.8745384306666668, "SO_stdev": 1.4567440242652065, "T80_mean": 55.00807986666666, @@ -6687,9 +6687,9 @@ }, "0:5:80": { "key": "0:5:80", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C17H20N2O2S", + "smiles": "CC(C)(C)OC(=O)N1CCc2nc(-c3ccccc3)sc2C1", + "molecularWeight": 316.42600000000004, "SO_mean": 2.7882438759999997, "SO_stdev": 1.5232268247737613, "T80_mean": 50.03463071666667, @@ -6697,9 +6697,9 @@ }, "0:5:81": { "key": "0:5:81", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C12H10O2", + "smiles": "Oc1ccc(O)c(-c2ccccc2)c1", + "molecularWeight": 186.21, "SO_mean": 2.2647662626666665, "SO_stdev": 1.5504307498429322, "T80_mean": 44.9389959, @@ -6707,9 +6707,9 @@ }, "0:5:82": { "key": "0:5:82", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H21FN2", + "smiles": "Cc1nc2cc(-c3ccccc3)c(F)cc2n1C1CCCCC1", + "molecularWeight": 308.40000000000015, "SO_mean": 2.1920158173333335, "SO_stdev": 1.6542618351459522, "T80_mean": 33.499602628666665, @@ -6717,9 +6717,9 @@ }, "0:5:83": { "key": "0:5:83", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C24H19N", + "smiles": "c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1", + "molecularWeight": 321.42300000000006, "SO_mean": 4.312440229, "SO_stdev": 1.6115087805092356, "T80_mean": 29.40763634933333, @@ -6727,9 +6727,9 @@ }, "0:5:84": { "key": "0:5:84", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C18H21NO2", + "smiles": "Cc1ccc(NC(=O)OC(C)(C)C)cc1-c1ccccc1", + "molecularWeight": 283.371, "SO_mean": 1.851666258, "SO_stdev": 1.4112431079610948, "T80_mean": 46.50529023666667, @@ -6737,9 +6737,9 @@ }, "0:5:85": { "key": "0:5:85", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C18H19NO3", + "smiles": "COC(=O)c1ccc(N2CCOCC2)c(-c2ccccc2)c1", + "molecularWeight": 297.3539999999999, "SO_mean": 2.4170665726666667, "SO_stdev": 1.3505842651533633, "T80_mean": 46.985764450000005, @@ -6747,9 +6747,9 @@ }, "0:5:86": { "key": "0:5:86", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C16H16O3", + "smiles": "CCOC(=O)COc1ccccc1-c1ccccc1", + "molecularWeight": 256.301, "SO_mean": 1.6902751303333332, "SO_stdev": 1.3544126183829825, "T80_mean": 53.69925258, @@ -6757,9 +6757,9 @@ }, "0:5:87": { "key": "0:5:87", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C15H14", + "smiles": "C=CCc1ccc(-c2ccccc2)cc1", + "molecularWeight": 194.277, "SO_mean": 2.064086585666667, "SO_stdev": 1.6527528257859174, "T80_mean": 53.61959884, @@ -6767,9 +6767,9 @@ }, "0:5:88": { "key": "0:5:88", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C17H17NO", + "smiles": "O=Cc1c(-c2ccccc2)cccc1N1CCCC1", + "molecularWeight": 251.32899999999992, "SO_mean": 2.7655975223333336, "SO_stdev": 1.2881859305092296, "T80_mean": 22.243369417666667, @@ -6777,9 +6777,9 @@ }, "0:5:89": { "key": "0:5:89", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C21H28", + "smiles": "CCCCCCCCCc1ccc(-c2ccccc2)cc1", + "molecularWeight": 280.45500000000004, "SO_mean": 1.6450113359999998, "SO_stdev": 1.2527422078423596, "T80_mean": 51.86372415, @@ -6787,9 +6787,9 @@ }, "0:5:90": { "key": "0:5:90", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C16H16O3", + "smiles": "CCOc1c(OC)cc(C=O)cc1-c1ccccc1", + "molecularWeight": 256.301, "SO_mean": 1.673255327, "SO_stdev": 1.164457674361962, "T80_mean": 41.94154895733333, @@ -6797,9 +6797,9 @@ }, "0:5:91": { "key": "0:5:91", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C26H30", + "smiles": "CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2ccccc2)cc1", + "molecularWeight": 342.526, "SO_mean": 1.6912780716666667, "SO_stdev": 1.1906732544086327, "T80_mean": 44.13344955333333, @@ -6807,9 +6807,9 @@ }, "0:5:92": { "key": "0:5:92", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C18H20O3", + "smiles": "COC(=O)c1cc(OCC(C)C)cc(-c2ccccc2)c1", + "molecularWeight": 284.355, "SO_mean": 2.0834971303333334, "SO_stdev": 1.479829592980561, "T80_mean": 39.36367781, @@ -6817,9 +6817,9 @@ }, "0:5:93": { "key": "0:5:93", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C19H15FO", + "smiles": "OC(c1ccc(-c2ccccc2)cc1)c1cccc(F)c1", + "molecularWeight": 278.326, "SO_mean": 2.0656388876666667, "SO_stdev": 1.672589792580051, "T80_mean": 50.011248450000004, @@ -6827,9 +6827,9 @@ }, "0:5:94": { "key": "0:5:94", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C19H24N2O4S", + "smiles": "CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2ccccc2)cc1", + "molecularWeight": 376.47800000000007, "SO_mean": 1.9307116636666668, "SO_stdev": 1.4275879453590317, "T80_mean": 54.10663506666666, @@ -6837,9 +6837,9 @@ }, "0:5:95": { "key": "0:5:95", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H15F3O", + "smiles": "FC(F)(F)c1ccc(OCc2ccccc2)c(-c2ccccc2)c1", + "molecularWeight": 328.333, "SO_mean": 1.8254116686666666, "SO_stdev": 1.3950176550940996, "T80_mean": 46.520462970000004, @@ -6847,9 +6847,9 @@ }, "0:5:96": { "key": "0:5:96", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H12O2", + "smiles": "O=C1c2ccccc2C(=O)c2cc(-c3ccccc3)ccc21", + "molecularWeight": 284.314, "SO_mean": 3.199531735666667, "SO_stdev": 1.653969789125984, "T80_mean": 20.86505137, @@ -6857,9 +6857,9 @@ }, "0:5:97": { "key": "0:5:97", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C18H22N2O3", + "smiles": "CCCNc1cc(OCCC)c(-c2ccccc2)cc1[N+](=O)[O-]", + "molecularWeight": 314.38500000000005, "SO_mean": 3.4056213023333335, "SO_stdev": 1.6205590902201379, "T80_mean": 16.830679888666666, @@ -6867,9 +6867,9 @@ }, "0:5:98": { "key": "0:5:98", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C13H11NO", + "smiles": "NC(=O)c1ccc(-c2ccccc2)cc1", + "molecularWeight": 197.237, "SO_mean": 1.910223204, "SO_stdev": 1.4520576766493136, "T80_mean": 54.58996422333333, @@ -6877,9 +6877,9 @@ }, "0:5:99": { "key": "0:5:99", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C15H14O3", + "smiles": "COc1cc(-c2ccccc2)ccc1CC(=O)O", + "molecularWeight": 242.27399999999997, "SO_mean": 1.9379259299999998, "SO_stdev": 1.5043213999684528, "T80_mean": 52.213045763333334, @@ -6887,9 +6887,9 @@ }, "0:5:100": { "key": "0:5:100", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C31H20O", + "smiles": "c1ccc(-c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2ccccc2-3)cc1", + "molecularWeight": 408.50000000000006, "SO_mean": 2.9825846226666672, "SO_stdev": 1.4826385048835566, "T80_mean": 36.34371315666667, @@ -6897,9 +6897,9 @@ }, "0:6:0": { "key": "0:6:0", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C6H6BBr", + "smiles": "Bc1ccc(Br)cc1", + "molecularWeight": 168.83, "SO_mean": 4.173947283603333, "SO_stdev": 2.0237730257522197, "T80_mean": 41.39323590709667, @@ -6907,9 +6907,9 @@ }, "0:6:1": { "key": "0:6:1", - "chemicalFormula": "C16H27S", - "smiles": "CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 251.5, + "chemicalFormula": "C16H18N2O3", + "smiles": "CC(C)COc1cc(N)c([N+](=O)[O-])cc1-c1ccccc1", + "molecularWeight": 286.331, "SO_mean": 4.8467904666666675, "SO_stdev": 1.9200558293997951, "T80_mean": 5.332428234, @@ -6917,9 +6917,9 @@ }, "0:6:2": { "key": "0:6:2", - "chemicalFormula": "C11H16N3", - "smiles": "CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 190.3, + "chemicalFormula": "C22H32S", + "smiles": "CCCCCCCCCCCCc1ccsc1-c1ccccc1", + "molecularWeight": 328.565, "SO_mean": 3.710942853, "SO_stdev": 2.0272123434667986, "T80_mean": 53.01098436833333, @@ -6927,9 +6927,9 @@ }, "0:6:3": { "key": "0:6:3", - "chemicalFormula": "C15H18NO3", - "smiles": "CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 260.3, + "chemicalFormula": "C16H16FNO", + "smiles": "CCCNC(=O)c1cc(F)ccc1-c1ccccc1", + "molecularWeight": 257.308, "SO_mean": 2.961563872333334, "SO_stdev": 1.8469208614442283, "T80_mean": 52.793572033333334, @@ -6937,9 +6937,9 @@ }, "0:6:4": { "key": "0:6:4", - "chemicalFormula": "C11H10NO2", - "smiles": "CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 188.2, + "chemicalFormula": "C12H9F", + "smiles": "Fc1cccc(-c2ccccc2)c1", + "molecularWeight": 172.202, "SO_mean": 3.3805199643333332, "SO_stdev": 1.8639320011875582, "T80_mean": 56.084485243333326, @@ -6947,9 +6947,9 @@ }, "0:6:5": { "key": "0:6:5", - "chemicalFormula": "C24H15", - "smiles": "C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 303.4, + "chemicalFormula": "C11H13N3O2S", + "smiles": "CN(C)S(=O)(=O)n1cnc(-c2ccccc2)c1", + "molecularWeight": 251.31100000000004, "SO_mean": 4.024383807666666, "SO_stdev": 1.8996062604063861, "T80_mean": 49.428570529333335, @@ -6957,9 +6957,9 @@ }, "0:6:6": { "key": "0:6:6", - "chemicalFormula": "C20H17O2", - "smiles": "C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 289.4, + "chemicalFormula": "C18H13NO3", + "smiles": "O=[N+]([O-])c1ccc(Oc2ccccc2-c2ccccc2)cc1", + "molecularWeight": 291.30600000000004, "SO_mean": 3.3765606053333332, "SO_stdev": 1.8467519698700678, "T80_mean": 38.57150476333333, @@ -6967,9 +6967,9 @@ }, "0:6:7": { "key": "0:6:7", - "chemicalFormula": "C11H10NOS", - "smiles": "COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 204.3, + "chemicalFormula": "C17H21N3", + "smiles": "Cc1cc(N2CCN(C)CC2)ncc1-c1ccccc1", + "molecularWeight": 267.37600000000003, "SO_mean": 3.859866381, "SO_stdev": 1.8326364072991743, "T80_mean": 41.784568686, @@ -6977,9 +6977,9 @@ }, "0:6:8": { "key": "0:6:8", - "chemicalFormula": "C12H14NO2", - "smiles": "CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 216.3, + "chemicalFormula": "C14H12N2O4", + "smiles": "COC(=O)c1cc(-c2ccccc2)c(N)c([N+](=O)[O-])c1", + "molecularWeight": 272.26, "SO_mean": 4.276679944666667, "SO_stdev": 2.078293415807368, "T80_mean": 7.589760545666667, @@ -6987,9 +6987,9 @@ }, "0:6:9": { "key": "0:6:9", - "chemicalFormula": "C18H22NO4", - "smiles": "CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 316.4, + "chemicalFormula": "C24H19FS", + "smiles": "Cc1ccc(-c2ccccc2)cc1Cc1ccc(-c2ccc(F)cc2)s1", + "molecularWeight": 358.481, "SO_mean": 4.579588891333334, "SO_stdev": 2.144555754913033, "T80_mean": 51.84205290333333, @@ -6997,9 +6997,9 @@ }, "0:6:10": { "key": "0:6:10", - "chemicalFormula": "C20H25", - "smiles": "CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 265.4, + "chemicalFormula": "C13H8N2O6", + "smiles": "O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-c1ccccc1", + "molecularWeight": 288.215, "SO_mean": 3.389748061666667, "SO_stdev": 1.828492922126979, "T80_mean": 20.645244108, @@ -7007,9 +7007,9 @@ }, "0:6:11": { "key": "0:6:11", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C15H11NS2", + "smiles": "S=c1[nH]c(-c2ccc(-c3ccccc3)cc2)cs1", + "molecularWeight": 269.394, "SO_mean": 5.988621020333333, "SO_stdev": 2.31605899918208, "T80_mean": 45.31606856, @@ -7017,9 +7017,9 @@ }, "0:6:12": { "key": "0:6:12", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C26H22O2", + "smiles": "c1ccc(COc2cc(OCc3ccccc3)cc(-c3ccccc3)c2)cc1", + "molecularWeight": 366.46000000000004, "SO_mean": 3.9193224536666667, "SO_stdev": 2.2331726679726, "T80_mean": 35.55363042866667, @@ -7027,9 +7027,9 @@ }, "0:6:13": { "key": "0:6:13", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C14H10N2O", + "smiles": "O=c1[nH]cnc2cc(-c3ccccc3)ccc12", + "molecularWeight": 222.247, "SO_mean": 4.247089463333333, "SO_stdev": 2.0897325336186108, "T80_mean": 29.147344289999996, @@ -7037,9 +7037,9 @@ }, "0:6:14": { "key": "0:6:14", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C15H14O3", + "smiles": "COC(=O)c1ccc(OC)c(-c2ccccc2)c1", + "molecularWeight": 242.274, "SO_mean": 3.3533986319999998, "SO_stdev": 2.004823555007292, "T80_mean": 52.88367181, @@ -7047,9 +7047,9 @@ }, "0:6:15": { "key": "0:6:15", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C18H17NO2", + "smiles": "CCOC(=O)Cn1ccc2cc(-c3ccccc3)ccc21", + "molecularWeight": 279.33900000000006, "SO_mean": 4.3611108136666665, "SO_stdev": 2.4423286871704057, "T80_mean": 46.764822286666664, @@ -7057,9 +7057,9 @@ }, "0:6:16": { "key": "0:6:16", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C15H16", + "smiles": "Cc1cc(C)c(-c2ccccc2)cc1C", + "molecularWeight": 196.293, "SO_mean": 2.8270012909999997, "SO_stdev": 1.734198276233421, "T80_mean": 53.236668673333334, @@ -7067,9 +7067,9 @@ }, "0:6:17": { "key": "0:6:17", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H13NO5S", + "smiles": "Nc1c(S(=O)(=O)O)cc(-c2ccccc2)c2c1C(=O)c1ccccc1C2=O", + "molecularWeight": 379.39300000000014, "SO_mean": 4.405272813, "SO_stdev": 1.6589014804813689, "T80_mean": 7.088825594666667, @@ -7077,9 +7077,9 @@ }, "0:6:18": { "key": "0:6:18", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C21H23NO3", + "smiles": "CC(C)(C)OC(=O)CN1C(=O)CCc2cc(-c3ccccc3)ccc21", + "molecularWeight": 337.419, "SO_mean": 4.487831075666667, "SO_stdev": 2.080279243074321, "T80_mean": 53.519513329999995, @@ -7087,9 +7087,9 @@ }, "0:6:19": { "key": "0:6:19", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C14H16N2O2S2", + "smiles": "O=S(=O)(c1ccc(-c2ccccc2)s1)N1CCNCC1", + "molecularWeight": 308.4280000000001, "SO_mean": 5.718706770333333, "SO_stdev": 2.3971737918011407, "T80_mean": 30.819976429666667, @@ -7097,9 +7097,9 @@ }, "0:6:20": { "key": "0:6:20", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C19H20N2O3", + "smiles": "O=C(NC1CCCCC1)c1ccc(-c2ccccc2)c([N+](=O)[O-])c1", + "molecularWeight": 324.3800000000001, "SO_mean": 3.978096179, "SO_stdev": 1.9672323109505758, "T80_mean": 36.590394706666665, @@ -7107,9 +7107,9 @@ }, "0:6:21": { "key": "0:6:21", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C28H29FN4O2", + "smiles": "COc1cc2c(Nc3ccc(-c4ccccc4)cc3F)ncnc2cc1OCC1CCN(C)CC1", + "molecularWeight": 472.56400000000036, "SO_mean": 8.799524712999998, "SO_stdev": 2.372964442415087, "T80_mean": 36.30047563666667, @@ -7117,9 +7117,9 @@ }, "0:6:22": { "key": "0:6:22", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H18N2O3", + "smiles": "COc1ccc(CNc2ccc([N+](=O)[O-])cc2-c2ccccc2)cc1", + "molecularWeight": 334.375, "SO_mean": 4.903130074333333, "SO_stdev": 1.6432945363205156, "T80_mean": 12.904369759333335, @@ -7127,9 +7127,9 @@ }, "0:6:23": { "key": "0:6:23", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C17H15NO2", + "smiles": "CCOC(=O)c1[nH]c2ccccc2c1-c1ccccc1", + "molecularWeight": 265.312, "SO_mean": 4.016775507666666, "SO_stdev": 2.2513611196410253, "T80_mean": 40.33360901466667, @@ -7137,9 +7137,9 @@ }, "0:6:24": { "key": "0:6:24", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C19H14FNO", + "smiles": "O=C(Nc1ccccc1)c1cc(F)ccc1-c1ccccc1", + "molecularWeight": 291.325, "SO_mean": 2.77447402, "SO_stdev": 1.881670993807005, "T80_mean": 40.65667306666666, @@ -7147,9 +7147,9 @@ }, "0:6:25": { "key": "0:6:25", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C17H15NOS", + "smiles": "COc1ccc(-c2csc(C)n2)cc1-c1ccccc1", + "molecularWeight": 281.38, "SO_mean": 3.6895853523333333, "SO_stdev": 2.0334170977703687, "T80_mean": 41.38281846633333, @@ -7157,9 +7157,9 @@ }, "0:6:26": { "key": "0:6:26", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H13N3O3", + "smiles": "O=[N+]([O-])c1cccc(-c2nc(-c3ccc(-c4ccccc4)cc3)no2)c1", + "molecularWeight": 343.34200000000004, "SO_mean": 5.367139318333333, "SO_stdev": 2.12689899231097, "T80_mean": 23.461250238333335, @@ -7167,9 +7167,9 @@ }, "0:6:27": { "key": "0:6:27", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C30H20", + "smiles": "c1ccc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)cc1", + "molecularWeight": 380.49000000000007, "SO_mean": 4.788660370666666, "SO_stdev": 1.8063607731395026, "T80_mean": 15.347385776666664, @@ -7177,9 +7177,9 @@ }, "0:6:28": { "key": "0:6:28", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C21H15NO2", + "smiles": "Cc1cc(-c2ccccc2)c2c(c1N)C(=O)c1ccccc1C2=O", + "molecularWeight": 313.35600000000005, "SO_mean": 4.272033457666667, "SO_stdev": 1.893011588997376, "T80_mean": 6.876060782, @@ -7187,9 +7187,9 @@ }, "0:6:29": { "key": "0:6:29", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C11H10S", + "smiles": "Cc1ccc(-c2ccccc2)s1", + "molecularWeight": 174.268, "SO_mean": 5.371990197333333, "SO_stdev": 2.4201452820871006, "T80_mean": 48.34073289533333, @@ -7197,9 +7197,9 @@ }, "0:6:30": { "key": "0:6:30", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C21H20O2", + "smiles": "c1ccc(COCCOc2ccccc2-c2ccccc2)cc1", + "molecularWeight": 304.389, "SO_mean": 2.944044504666666, "SO_stdev": 1.5099903998885404, "T80_mean": 51.14507317000001, @@ -7207,9 +7207,9 @@ }, "0:6:31": { "key": "0:6:31", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C28H22N2", + "smiles": "c1ccc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)cc1", + "molecularWeight": 386.4980000000001, "SO_mean": 4.744039558, "SO_stdev": 2.387390867172307, "T80_mean": 38.64027886333333, @@ -7217,9 +7217,9 @@ }, "0:6:32": { "key": "0:6:32", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C15H12N2", + "smiles": "Nc1ccc2cccc(-c3ccccc3)c2n1", + "molecularWeight": 220.275, "SO_mean": 3.821506753, "SO_stdev": 1.8326973702453517, "T80_mean": 51.214147700000005, @@ -7227,9 +7227,9 @@ }, "0:6:33": { "key": "0:6:33", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H23NO4", + "smiles": "CC(C)(C)OC(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(=O)O", + "molecularWeight": 341.40700000000004, "SO_mean": 4.0686355359999995, "SO_stdev": 2.379838485270977, "T80_mean": 55.661235213333335, @@ -7237,9 +7237,9 @@ }, "0:6:34": { "key": "0:6:34", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C26H18", + "smiles": "c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1", + "molecularWeight": 330.43, "SO_mean": 4.310827169333334, "SO_stdev": 1.8156584948714731, "T80_mean": 16.557730004666666, @@ -7247,9 +7247,9 @@ }, "0:6:35": { "key": "0:6:35", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C18H14O2S", + "smiles": "O=S(=O)(c1ccccc1)c1ccc(-c2ccccc2)cc1", + "molecularWeight": 294.375, "SO_mean": 4.243073313666667, "SO_stdev": 1.9911150904495767, "T80_mean": 50.723176196666664, @@ -7257,9 +7257,9 @@ }, "0:6:36": { "key": "0:6:36", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C17H18F3NO3S", + "smiles": "CCN(CC)S(=O)(=O)c1ccc(OC(F)(F)F)cc1-c1ccccc1", + "molecularWeight": 373.3960000000001, "SO_mean": 2.4597512713333334, "SO_stdev": 1.866259701574764, "T80_mean": 51.86755369833333, @@ -7267,9 +7267,9 @@ }, "0:6:37": { "key": "0:6:37", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C14H11FO3", + "smiles": "O=C(O)COc1cc(F)ccc1-c1ccccc1", + "molecularWeight": 246.23700000000002, "SO_mean": 2.8402533956666667, "SO_stdev": 1.7126626496968766, "T80_mean": 55.37590556333333, @@ -7277,9 +7277,9 @@ }, "0:6:38": { "key": "0:6:38", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H21NO3", + "smiles": "COc1ccc2c(c1)c(-c1ccccc1)cn2C(=O)OC(C)(C)C", + "molecularWeight": 323.3920000000001, "SO_mean": 3.948202843666667, "SO_stdev": 1.8840730148486906, "T80_mean": 34.53661571533333, @@ -7287,9 +7287,9 @@ }, "0:6:39": { "key": "0:6:39", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C13H9FN2", + "smiles": "N#Cc1ccc(-c2ccccc2)c(F)c1N", + "molecularWeight": 212.22699999999995, "SO_mean": 4.055817821, "SO_stdev": 1.9407929490824616, "T80_mean": 42.947693751, @@ -7297,9 +7297,9 @@ }, "0:6:40": { "key": "0:6:40", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C16H12", + "smiles": "c1ccc(-c2ccc3ccccc3c2)cc1", + "molecularWeight": 204.272, "SO_mean": 4.515685810333333, "SO_stdev": 2.2950141536819775, "T80_mean": 52.75847707666667, @@ -7307,9 +7307,9 @@ }, "0:6:41": { "key": "0:6:41", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C12H11N3O2", + "smiles": "COC(=O)c1nc(-c2ccccc2)cnc1N", + "molecularWeight": 229.23900000000003, "SO_mean": 6.109721738666667, "SO_stdev": 2.2681014251770804, "T80_mean": 34.74828780666667, @@ -7317,9 +7317,9 @@ }, "0:6:42": { "key": "0:6:42", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C16H16N2O2", + "smiles": "O=[N+]([O-])c1ccc(N2CCCC2)c(-c2ccccc2)c1", + "molecularWeight": 268.316, "SO_mean": 5.157224222333333, "SO_stdev": 1.8996966050172897, "T80_mean": 18.600762078333336, @@ -7327,9 +7327,9 @@ }, "0:6:43": { "key": "0:6:43", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C14H14N2S", + "smiles": "CNC(=S)Nc1ccccc1-c1ccccc1", + "molecularWeight": 242.347, "SO_mean": 2.9993976136666665, "SO_stdev": 1.7135515747606167, "T80_mean": 34.62567225666667, @@ -7337,9 +7337,9 @@ }, "0:6:44": { "key": "0:6:44", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C12H10N4", + "smiles": "Cc1cc(-c2ccccc2)c2nnnn2c1", + "molecularWeight": 210.24, "SO_mean": 4.658336137, "SO_stdev": 2.2647079912929606, "T80_mean": 54.477971059999994, @@ -7347,9 +7347,9 @@ }, "0:6:45": { "key": "0:6:45", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H14", + "smiles": "c1ccc(-c2ccc3cc4ccccc4cc3c2)cc1", + "molecularWeight": 254.332, "SO_mean": 6.639150562, "SO_stdev": 2.6771808577249714, "T80_mean": 26.854301444333334, @@ -7357,9 +7357,9 @@ }, "0:6:46": { "key": "0:6:46", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C30H24Si", + "smiles": "c1ccc(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1", + "molecularWeight": 412.60800000000006, "SO_mean": 3.6544358120000004, "SO_stdev": 1.9179286943866984, "T80_mean": 38.301908403333336, @@ -7367,9 +7367,9 @@ }, "0:6:47": { "key": "0:6:47", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C10H8O", + "smiles": "c1ccc(-c2ccco2)cc1", + "molecularWeight": 144.17299999999997, "SO_mean": 4.88226737, "SO_stdev": 2.3149547384028577, "T80_mean": 46.76458904266667, @@ -7377,9 +7377,9 @@ }, "0:6:48": { "key": "0:6:48", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C11H11N3", + "smiles": "Nc1cnc(-c2ccccc2)cc1N", + "molecularWeight": 185.23, "SO_mean": 4.876867068666667, "SO_stdev": 2.406657728813536, "T80_mean": 41.54367801, @@ -7387,9 +7387,9 @@ }, "0:6:49": { "key": "0:6:49", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C17H20N2O2S", + "smiles": "CN1CCN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1", + "molecularWeight": 316.4260000000001, "SO_mean": 4.061131972333333, "SO_stdev": 1.9605330121027649, "T80_mean": 43.149359703333324, @@ -7397,9 +7397,9 @@ }, "0:6:50": { "key": "0:6:50", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C11H11N3", + "smiles": "Cc1nc(N)ncc1-c1ccccc1", + "molecularWeight": 185.23000000000002, "SO_mean": 3.0799202033333333, "SO_stdev": 1.668445683003503, "T80_mean": 38.19906225933333, @@ -7407,9 +7407,9 @@ }, "0:6:51": { "key": "0:6:51", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C13H8F4O", + "smiles": "Fc1cc(-c2ccccc2)ccc1OC(F)(F)F", + "molecularWeight": 256.198, "SO_mean": 3.673159259666667, "SO_stdev": 1.9710304814106228, "T80_mean": 56.76142050000001, @@ -7417,9 +7417,9 @@ }, "0:6:52": { "key": "0:6:52", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C19H15FO2", + "smiles": "Oc1c(-c2ccccc2)ccc(OCc2ccccc2)c1F", + "molecularWeight": 294.325, "SO_mean": 3.6899683949999997, "SO_stdev": 1.946596419010071, "T80_mean": 51.0489583, @@ -7427,9 +7427,9 @@ }, "0:6:53": { "key": "0:6:53", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C15H15NO2S", + "smiles": "O=S(=O)(c1cccc(-c2ccccc2)c1)N1CCC1", + "molecularWeight": 273.3570000000001, "SO_mean": 3.5939491856666663, "SO_stdev": 1.9717832084413043, "T80_mean": 53.08261875333333, @@ -7437,9 +7437,9 @@ }, "0:6:54": { "key": "0:6:54", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C16H15N3O", + "smiles": "NCc1nc(Cc2ccccc2-c2ccccc2)no1", + "molecularWeight": 265.31600000000003, "SO_mean": 2.230525931333333, "SO_stdev": 1.6575587236704596, "T80_mean": 59.060143616666664, @@ -7447,9 +7447,9 @@ }, "0:6:55": { "key": "0:6:55", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C14H8F3N", + "smiles": "N#Cc1ccc(C(F)(F)F)cc1-c1ccccc1", + "molecularWeight": 247.21900000000002, "SO_mean": 3.4528437096666664, "SO_stdev": 2.0611762518736136, "T80_mean": 39.491002468333335, @@ -7457,9 +7457,9 @@ }, "0:6:56": { "key": "0:6:56", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C13H10N2", + "smiles": "N#Cc1cc(N)ccc1-c1ccccc1", + "molecularWeight": 194.23700000000002, "SO_mean": 4.1712797476666665, "SO_stdev": 2.028241854642608, "T80_mean": 38.922213086000006, @@ -7467,9 +7467,9 @@ }, "0:6:57": { "key": "0:6:57", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C13H8F3NO2", + "smiles": "O=[N+]([O-])c1cc(-c2ccccc2)cc(C(F)(F)F)c1", + "molecularWeight": 267.20599999999996, "SO_mean": 3.761490457666666, "SO_stdev": 1.9323310605803166, "T80_mean": 20.59580367, @@ -7477,9 +7477,9 @@ }, "0:6:58": { "key": "0:6:58", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C15H10N2O2", + "smiles": "O=[N+]([O-])c1ccc(-c2ccccc2)c2cccnc12", + "molecularWeight": 250.257, "SO_mean": 4.030517872, "SO_stdev": 1.924737326406701, "T80_mean": 20.948490153, @@ -7487,9 +7487,9 @@ }, "0:6:59": { "key": "0:6:59", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C15H16O2S", + "smiles": "CCCS(=O)(=O)c1cccc(-c2ccccc2)c1", + "molecularWeight": 260.358, "SO_mean": 4.30934122, "SO_stdev": 2.5735205925019455, "T80_mean": 56.33543958333333, @@ -7497,9 +7497,9 @@ }, "0:6:60": { "key": "0:6:60", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C11H5F4N", + "smiles": "Fc1nc(F)c(F)c(-c2ccccc2)c1F", + "molecularWeight": 227.16000000000003, "SO_mean": 3.393941815, "SO_stdev": 1.9011863321668023, "T80_mean": 36.377986099333334, @@ -7507,9 +7507,9 @@ }, "0:6:61": { "key": "0:6:61", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C14H14N2O2", + "smiles": "COC(=O)c1cc(-c2ccccc2)cc(N)c1N", + "molecularWeight": 242.278, "SO_mean": 5.355146052333333, "SO_stdev": 2.4918435572196587, "T80_mean": 27.06796255, @@ -7517,9 +7517,9 @@ }, "0:6:62": { "key": "0:6:62", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H25N3O4", + "smiles": "CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2ccccc2)cn1", + "molecularWeight": 371.43700000000007, "SO_mean": 4.025330858, "SO_stdev": 2.0175338031149095, "T80_mean": 42.46677170666667, @@ -7527,9 +7527,9 @@ }, "0:6:63": { "key": "0:6:63", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H14FN", + "smiles": "Fc1ccccc1-c1cc2cc(-c3ccccc3)ccc2[nH]1", + "molecularWeight": 287.337, "SO_mean": 6.398284332666667, "SO_stdev": 2.369390954637304, "T80_mean": 50.783371030000005, @@ -7537,9 +7537,9 @@ }, "0:6:64": { "key": "0:6:64", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C22H24O", + "smiles": "Oc1ccc(-c2ccccc2)cc1C12CC3CC(CC(C3)C1)C2", + "molecularWeight": 304.4330000000001, "SO_mean": 4.083375613666667, "SO_stdev": 2.1325049566994996, "T80_mean": 49.42414286333334, @@ -7547,9 +7547,9 @@ }, "0:6:65": { "key": "0:6:65", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C16H12N2O", + "smiles": "c1ccc(-c2ccc(Oc3cccnc3)nc2)cc1", + "molecularWeight": 248.28500000000003, "SO_mean": 3.668901766, "SO_stdev": 1.7823414044691772, "T80_mean": 42.658836459999996, @@ -7557,9 +7557,9 @@ }, "0:6:66": { "key": "0:6:66", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C15H11FO2", + "smiles": "O=C(O)C=Cc1ccc(-c2ccccc2)c(F)c1", + "molecularWeight": 242.249, "SO_mean": 5.8612034490000005, "SO_stdev": 2.783788715855237, "T80_mean": 51.41800330666666, @@ -7567,9 +7567,9 @@ }, "0:6:67": { "key": "0:6:67", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C17H21NO2S", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(-c2ccccc2)c1", + "molecularWeight": 303.42699999999996, "SO_mean": 3.4473680229999997, "SO_stdev": 1.9258230599551502, "T80_mean": 49.27982541, @@ -7577,9 +7577,9 @@ }, "0:6:68": { "key": "0:6:68", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C19H12F3NO3", + "smiles": "O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2ccccc2)cc1", + "molecularWeight": 359.30300000000005, "SO_mean": 4.111376464, "SO_stdev": 1.943684014081652, "T80_mean": 21.320082187666667, @@ -7587,9 +7587,9 @@ }, "0:6:69": { "key": "0:6:69", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C10H6N2S", + "smiles": "N#Cc1csc(-c2ccccc2)n1", + "molecularWeight": 186.239, "SO_mean": 5.389884520333333, "SO_stdev": 2.6088619748192325, "T80_mean": 42.325185513, @@ -7597,9 +7597,9 @@ }, "0:6:70": { "key": "0:6:70", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C19H23NO2", + "smiles": "CC(NC(=O)OC(C)(C)C)c1ccc(-c2ccccc2)cc1", + "molecularWeight": 297.39799999999997, "SO_mean": 3.752909398, "SO_stdev": 2.01129376606167, "T80_mean": 56.344073830000006, @@ -7607,9 +7607,9 @@ }, "0:6:71": { "key": "0:6:71", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C19H19NO2", + "smiles": "CC(C)(C)OC(=O)n1ccc2ccc(-c3ccccc3)cc21", + "molecularWeight": 293.36600000000004, "SO_mean": 4.811001225, "SO_stdev": 2.3578145660548873, "T80_mean": 59.17614247666666, @@ -7617,9 +7617,9 @@ }, "0:6:72": { "key": "0:6:72", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C17H13NO2S", + "smiles": "O=C(O)c1csc(Cc2ccccc2-c2ccccc2)n1", + "molecularWeight": 295.363, "SO_mean": 2.308550713, "SO_stdev": 1.737663569631712, "T80_mean": 47.93650585966666, @@ -7627,9 +7627,9 @@ }, "0:6:73": { "key": "0:6:73", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C18H24S", + "smiles": "CCCCCCCCc1ccsc1-c1ccccc1", + "molecularWeight": 272.45700000000005, "SO_mean": 3.560292048333333, "SO_stdev": 2.4372576027882036, "T80_mean": 53.50491841566667, @@ -7637,9 +7637,9 @@ }, "0:6:74": { "key": "0:6:74", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C24H27NO4", + "smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(-c3ccccc3)ccc1O2", + "molecularWeight": 393.48300000000006, "SO_mean": 4.404657300999999, "SO_stdev": 2.2020869709650586, "T80_mean": 35.42532486033333, @@ -7647,9 +7647,9 @@ }, "0:6:75": { "key": "0:6:75", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C15H17NO3S", + "smiles": "CCNS(=O)(=O)c1cc(-c2ccccc2)ccc1OC", + "molecularWeight": 291.37200000000007, "SO_mean": 3.786441358, "SO_stdev": 1.908553851730992, "T80_mean": 38.915929481, @@ -7657,9 +7657,9 @@ }, "0:6:76": { "key": "0:6:76", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C17H20S", + "smiles": "CCCCSCc1ccccc1-c1ccccc1", + "molecularWeight": 256.414, "SO_mean": 2.5082912283333334, "SO_stdev": 1.6668240063319042, "T80_mean": 53.33999708333334, @@ -7667,9 +7667,9 @@ }, "0:6:77": { "key": "0:6:77", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C25H22N2O3", + "smiles": "Cc1noc(-c2ccc(-c3ccccc3)cc2)c1NC(=O)OC(C)c1ccccc1", + "molecularWeight": 398.46200000000016, "SO_mean": 5.897942032333333, "SO_stdev": 2.076473262271505, "T80_mean": 55.912970550000004, @@ -7677,9 +7677,9 @@ }, "0:6:78": { "key": "0:6:78", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C9H9N3", + "smiles": "Nc1cc(-c2ccccc2)[nH]n1", + "molecularWeight": 159.192, "SO_mean": 3.5405986649999996, "SO_stdev": 1.9670605318747294, "T80_mean": 40.54977449733334, @@ -7687,9 +7687,9 @@ }, "0:6:79": { "key": "0:6:79", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C30H40", + "smiles": "c1ccc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc1", + "molecularWeight": 400.6500000000002, "SO_mean": 2.1611328469999997, "SO_stdev": 1.5335995444966457, "T80_mean": 56.03374697666666, @@ -7697,9 +7697,9 @@ }, "0:6:80": { "key": "0:6:80", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C17H20N2O2S", + "smiles": "CC(C)(C)OC(=O)N1CCc2nc(-c3ccccc3)sc2C1", + "molecularWeight": 316.42600000000004, "SO_mean": 6.1121291226666665, "SO_stdev": 2.3692332480462395, "T80_mean": 47.57781993366667, @@ -7707,9 +7707,9 @@ }, "0:6:81": { "key": "0:6:81", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C12H10O2", + "smiles": "Oc1ccc(O)c(-c2ccccc2)c1", + "molecularWeight": 186.21, "SO_mean": 3.5991733716666663, "SO_stdev": 2.0346004670357645, "T80_mean": 44.62303666466667, @@ -7717,9 +7717,9 @@ }, "0:6:82": { "key": "0:6:82", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H21FN2", + "smiles": "Cc1nc2cc(-c3ccccc3)c(F)cc2n1C1CCCCC1", + "molecularWeight": 308.40000000000015, "SO_mean": 3.977914854666667, "SO_stdev": 2.172523387757111, "T80_mean": 34.589640111, @@ -7727,9 +7727,9 @@ }, "0:6:83": { "key": "0:6:83", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C24H19N", + "smiles": "c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1", + "molecularWeight": 321.42300000000006, "SO_mean": 7.2893422716666665, "SO_stdev": 2.580939211776175, "T80_mean": 31.242776230000004, @@ -7737,9 +7737,9 @@ }, "0:6:84": { "key": "0:6:84", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C18H21NO2", + "smiles": "Cc1ccc(NC(=O)OC(C)(C)C)cc1-c1ccccc1", + "molecularWeight": 283.371, "SO_mean": 2.737161989, "SO_stdev": 1.9010992255402839, "T80_mean": 42.06853059, @@ -7747,9 +7747,9 @@ }, "0:6:85": { "key": "0:6:85", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C18H19NO3", + "smiles": "COC(=O)c1ccc(N2CCOCC2)c(-c2ccccc2)c1", + "molecularWeight": 297.3539999999999, "SO_mean": 3.7594935143333337, "SO_stdev": 1.976489578082945, "T80_mean": 50.96635388333333, @@ -7757,9 +7757,9 @@ }, "0:6:86": { "key": "0:6:86", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C16H16O3", + "smiles": "CCOC(=O)COc1ccccc1-c1ccccc1", + "molecularWeight": 256.301, "SO_mean": 3.372705784666667, "SO_stdev": 1.9821476616807039, "T80_mean": 53.27682561333334, @@ -7767,9 +7767,9 @@ }, "0:6:87": { "key": "0:6:87", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C15H14", + "smiles": "C=CCc1ccc(-c2ccccc2)cc1", + "molecularWeight": 194.277, "SO_mean": 3.5671365993333333, "SO_stdev": 1.8056224194538695, "T80_mean": 57.505122910000004, @@ -7777,9 +7777,9 @@ }, "0:6:88": { "key": "0:6:88", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C17H17NO", + "smiles": "O=Cc1c(-c2ccccc2)cccc1N1CCCC1", + "molecularWeight": 251.32899999999992, "SO_mean": 4.285009671666667, "SO_stdev": 2.190738836945106, "T80_mean": 35.437675255, @@ -7787,9 +7787,9 @@ }, "0:6:89": { "key": "0:6:89", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C21H28", + "smiles": "CCCCCCCCCc1ccc(-c2ccccc2)cc1", + "molecularWeight": 280.45500000000004, "SO_mean": 3.836624248, "SO_stdev": 2.0769803164722678, "T80_mean": 56.43735221666666, @@ -7797,9 +7797,9 @@ }, "0:6:90": { "key": "0:6:90", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C16H16O3", + "smiles": "CCOc1c(OC)cc(C=O)cc1-c1ccccc1", + "molecularWeight": 256.301, "SO_mean": 3.193196831333333, "SO_stdev": 1.9630479207349907, "T80_mean": 42.090165555000006, @@ -7807,9 +7807,9 @@ }, "0:6:91": { "key": "0:6:91", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C26H30", + "smiles": "CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2ccccc2)cc1", + "molecularWeight": 342.526, "SO_mean": 3.1238649403333336, "SO_stdev": 1.9883697082334346, "T80_mean": 48.402919296666674, @@ -7817,9 +7817,9 @@ }, "0:6:92": { "key": "0:6:92", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C18H20O3", + "smiles": "COC(=O)c1cc(OCC(C)C)cc(-c2ccccc2)c1", + "molecularWeight": 284.355, "SO_mean": 3.6049923466666667, "SO_stdev": 1.9004322721411215, "T80_mean": 39.321128866, @@ -7827,9 +7827,9 @@ }, "0:6:93": { "key": "0:6:93", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C19H15FO", + "smiles": "OC(c1ccc(-c2ccccc2)cc1)c1cccc(F)c1", + "molecularWeight": 278.326, "SO_mean": 4.0246548466666665, "SO_stdev": 2.2137376857646385, "T80_mean": 53.93738932333333, @@ -7837,9 +7837,9 @@ }, "0:6:94": { "key": "0:6:94", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C19H24N2O4S", + "smiles": "CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2ccccc2)cc1", + "molecularWeight": 376.47800000000007, "SO_mean": 4.096154870333334, "SO_stdev": 1.9068820645784692, "T80_mean": 54.70537116333333, @@ -7847,9 +7847,9 @@ }, "0:6:95": { "key": "0:6:95", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H15F3O", + "smiles": "FC(F)(F)c1ccc(OCc2ccccc2)c(-c2ccccc2)c1", + "molecularWeight": 328.333, "SO_mean": 2.8179417333333334, "SO_stdev": 1.8522567702970871, "T80_mean": 48.960717339999995, @@ -7857,9 +7857,9 @@ }, "0:6:96": { "key": "0:6:96", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H12O2", + "smiles": "O=C1c2ccccc2C(=O)c2cc(-c3ccccc3)ccc21", + "molecularWeight": 284.314, "SO_mean": 6.019640390333333, "SO_stdev": 2.1765183307590177, "T80_mean": 24.288536868333335, @@ -7867,9 +7867,9 @@ }, "0:6:97": { "key": "0:6:97", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C18H22N2O3", + "smiles": "CCCNc1cc(OCCC)c(-c2ccccc2)cc1[N+](=O)[O-]", + "molecularWeight": 314.38500000000005, "SO_mean": 5.16383594, "SO_stdev": 1.9075778580011185, "T80_mean": 9.793515123666667, @@ -7877,9 +7877,9 @@ }, "0:6:98": { "key": "0:6:98", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C13H11NO", + "smiles": "NC(=O)c1ccc(-c2ccccc2)cc1", + "molecularWeight": 197.237, "SO_mean": 3.9953077243333333, "SO_stdev": 2.088412690365133, "T80_mean": 55.77331129666667, @@ -7887,9 +7887,9 @@ }, "0:6:99": { "key": "0:6:99", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C15H14O3", + "smiles": "COc1cc(-c2ccccc2)ccc1CC(=O)O", + "molecularWeight": 242.27399999999997, "SO_mean": 3.8606226033333333, "SO_stdev": 2.226441008449684, "T80_mean": 51.5869988, @@ -7897,9 +7897,9 @@ }, "0:6:100": { "key": "0:6:100", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C31H20O", + "smiles": "c1ccc(-c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2ccccc2-3)cc1", + "molecularWeight": 408.50000000000006, "SO_mean": 5.831420169333334, "SO_stdev": 2.5995156694619053, "T80_mean": 37.92982020333333, @@ -7907,9 +7907,9 @@ }, "0:7:0": { "key": "0:7:0", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C8H6BBrO", + "smiles": "Bc2cc1cc(Br)ccc1o2", + "molecularWeight": 208.851, "SO_mean": 4.5507967964, "SO_stdev": 2.033402094783665, "T80_mean": 28.76588800181667, @@ -7917,9 +7917,9 @@ }, "0:7:1": { "key": "0:7:1", - "chemicalFormula": "C16H27S", - "smiles": "CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 251.5, + "chemicalFormula": "C18H18N2O4", + "smiles": "CC(C)COc1cc(N)c([N+](=O)[O-])cc1-c1cc2ccccc2o1", + "molecularWeight": 326.35200000000003, "SO_mean": 4.881776784, "SO_stdev": 1.6958191625171388, "T80_mean": 7.9622754953333335, @@ -7927,9 +7927,9 @@ }, "0:7:2": { "key": "0:7:2", - "chemicalFormula": "C11H16N3", - "smiles": "CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 190.3, + "chemicalFormula": "C24H32OS", + "smiles": "CCCCCCCCCCCCc1ccsc1-c1cc2ccccc2o1", + "molecularWeight": 368.58600000000007, "SO_mean": 3.474963447, "SO_stdev": 1.741636483802054, "T80_mean": 26.884838163, @@ -7937,9 +7937,9 @@ }, "0:7:3": { "key": "0:7:3", - "chemicalFormula": "C15H18NO3", - "smiles": "CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 260.3, + "chemicalFormula": "C18H16FNO2", + "smiles": "CCCNC(=O)c1cc(F)ccc1-c1cc2ccccc2o1", + "molecularWeight": 297.329, "SO_mean": 2.7760168176666666, "SO_stdev": 1.6128446769210045, "T80_mean": 50.68022603666666, @@ -7947,9 +7947,9 @@ }, "0:7:4": { "key": "0:7:4", - "chemicalFormula": "C11H10NO2", - "smiles": "CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 188.2, + "chemicalFormula": "C14H9FO", + "smiles": "Fc1cccc(-c2cc3ccccc3o2)c1", + "molecularWeight": 212.223, "SO_mean": 3.6340098296666667, "SO_stdev": 1.872292681836047, "T80_mean": 46.48055825666666, @@ -7957,9 +7957,9 @@ }, "0:7:5": { "key": "0:7:5", - "chemicalFormula": "C24H15", - "smiles": "C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 303.4, + "chemicalFormula": "C13H13N3O3S", + "smiles": "CN(C)S(=O)(=O)n1cnc(-c2cc3ccccc3o2)c1", + "molecularWeight": 291.33200000000005, "SO_mean": 2.727303968333333, "SO_stdev": 1.7134726868179802, "T80_mean": 52.68788820666666, @@ -7967,9 +7967,9 @@ }, "0:7:6": { "key": "0:7:6", - "chemicalFormula": "C20H17O2", - "smiles": "C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 289.4, + "chemicalFormula": "C20H13NO4", + "smiles": "O=[N+]([O-])c1ccc(Oc2ccccc2-c2cc3ccccc3o2)cc1", + "molecularWeight": 331.32700000000006, "SO_mean": 3.633158821, "SO_stdev": 1.7551821792887587, "T80_mean": 27.097747063333333, @@ -7977,9 +7977,9 @@ }, "0:7:7": { "key": "0:7:7", - "chemicalFormula": "C11H10NOS", - "smiles": "COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 204.3, + "chemicalFormula": "C19H21N3O", + "smiles": "Cc1cc(N2CCN(C)CC2)ncc1-c1cc2ccccc2o1", + "molecularWeight": 307.39700000000005, "SO_mean": 5.1974473303333335, "SO_stdev": 1.563847840880839, "T80_mean": 31.596031741, @@ -7987,9 +7987,9 @@ }, "0:7:8": { "key": "0:7:8", - "chemicalFormula": "C12H14NO2", - "smiles": "CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 216.3, + "chemicalFormula": "C16H12N2O5", + "smiles": "COC(=O)c1cc(-c2cc3ccccc3o2)c(N)c([N+](=O)[O-])c1", + "molecularWeight": 312.281, "SO_mean": 4.697133507666667, "SO_stdev": 1.7183377032759846, "T80_mean": 4.5609087483333335, @@ -7997,9 +7997,9 @@ }, "0:7:9": { "key": "0:7:9", - "chemicalFormula": "C18H22NO4", - "smiles": "CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 316.4, + "chemicalFormula": "C26H19FOS", + "smiles": "Cc1ccc(-c2cc3ccccc3o2)cc1Cc1ccc(-c2ccc(F)cc2)s1", + "molecularWeight": 398.50200000000007, "SO_mean": 4.380308919, "SO_stdev": 1.650867908431772, "T80_mean": 45.02499849666666, @@ -8007,9 +8007,9 @@ }, "0:7:10": { "key": "0:7:10", - "chemicalFormula": "C20H25", - "smiles": "CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 265.4, + "chemicalFormula": "C15H8N2O7", + "smiles": "O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-c1cc2ccccc2o1", + "molecularWeight": 328.23600000000005, "SO_mean": 4.401936383, "SO_stdev": 1.8900351541994242, "T80_mean": 14.537835261333333, @@ -8017,9 +8017,9 @@ }, "0:7:11": { "key": "0:7:11", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C17H11NOS2", + "smiles": "S=c1[nH]c(-c2ccc(-c3cc4ccccc4o3)cc2)cs1", + "molecularWeight": 309.415, "SO_mean": 7.415203965333333, "SO_stdev": 2.090077958384444, "T80_mean": 20.82291452666667, @@ -8027,9 +8027,9 @@ }, "0:7:12": { "key": "0:7:12", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C28H22O3", + "smiles": "c1ccc(COc2cc(OCc3ccccc3)cc(-c3cc4ccccc4o3)c2)cc1", + "molecularWeight": 406.4810000000001, "SO_mean": 3.7084274216666664, "SO_stdev": 1.7688543583386729, "T80_mean": 26.060703020666665, @@ -8037,9 +8037,9 @@ }, "0:7:13": { "key": "0:7:13", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C16H10N2O2", + "smiles": "O=c1[nH]cnc2cc(-c3cc4ccccc4o3)ccc12", + "molecularWeight": 262.26800000000003, "SO_mean": 4.874253113666667, "SO_stdev": 1.8434407095622976, "T80_mean": 20.158597387, @@ -8047,9 +8047,9 @@ }, "0:7:14": { "key": "0:7:14", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C17H14O4", + "smiles": "COC(=O)c1ccc(OC)c(-c2cc3ccccc3o2)c1", + "molecularWeight": 282.295, "SO_mean": 3.885332846666667, "SO_stdev": 1.884305520798533, "T80_mean": 34.810365436333335, @@ -8057,9 +8057,9 @@ }, "0:7:15": { "key": "0:7:15", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H17NO3", + "smiles": "CCOC(=O)Cn1ccc2cc(-c3cc4ccccc4o3)ccc21", + "molecularWeight": 319.36000000000007, "SO_mean": 4.082926817666666, "SO_stdev": 1.813984948571141, "T80_mean": 30.909370876999997, @@ -8067,9 +8067,9 @@ }, "0:7:16": { "key": "0:7:16", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C17H16O", + "smiles": "Cc1cc(C)c(-c2cc3ccccc3o2)cc1C", + "molecularWeight": 236.314, "SO_mean": 3.0139712720000005, "SO_stdev": 1.8781395016740834, "T80_mean": 46.580408223333336, @@ -8077,9 +8077,9 @@ }, "0:7:17": { "key": "0:7:17", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C22H13NO6S", + "smiles": "Nc1c(S(=O)(=O)O)cc(-c2cc3ccccc3o2)c2c1C(=O)c1ccccc1C2=O", + "molecularWeight": 419.4140000000002, "SO_mean": 4.72334165, "SO_stdev": 1.846351946459054, "T80_mean": 9.412996893333332, @@ -8087,9 +8087,9 @@ }, "0:7:18": { "key": "0:7:18", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C23H23NO4", + "smiles": "CC(C)(C)OC(=O)CN1C(=O)CCc2cc(-c3cc4ccccc4o3)ccc21", + "molecularWeight": 377.44000000000005, "SO_mean": 5.262776903, "SO_stdev": 1.90374893657548, "T80_mean": 35.120711351, @@ -8097,9 +8097,9 @@ }, "0:7:19": { "key": "0:7:19", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C16H16N2O3S2", + "smiles": "O=S(=O)(c1ccc(-c2cc3ccccc3o2)s1)N1CCNCC1", + "molecularWeight": 348.4490000000001, "SO_mean": 5.852297484, "SO_stdev": 1.9519585905251462, "T80_mean": 9.051197738, @@ -8107,9 +8107,9 @@ }, "0:7:20": { "key": "0:7:20", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C21H20N2O4", + "smiles": "O=C(NC1CCCCC1)c1ccc(-c2cc3ccccc3o2)c([N+](=O)[O-])c1", + "molecularWeight": 364.4010000000002, "SO_mean": 4.596510541333333, "SO_stdev": 1.9452537828979668, "T80_mean": 19.814134925999998, @@ -8117,9 +8117,9 @@ }, "0:7:21": { "key": "0:7:21", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C30H29FN4O3", + "smiles": "COc1cc2c(Nc3ccc(-c4cc5ccccc5o4)cc3F)ncnc2cc1OCC1CCN(C)CC1", + "molecularWeight": 512.5850000000004, "SO_mean": 10.133184721000001, "SO_stdev": 2.0874921734970204, "T80_mean": 21.77789804, @@ -8127,9 +8127,9 @@ }, "0:7:22": { "key": "0:7:22", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C22H18N2O4", + "smiles": "COc1ccc(CNc2ccc([N+](=O)[O-])cc2-c2cc3ccccc3o2)cc1", + "molecularWeight": 374.3960000000001, "SO_mean": 5.4659524343333326, "SO_stdev": 1.7088807382174231, "T80_mean": 12.378876655, @@ -8137,9 +8137,9 @@ }, "0:7:23": { "key": "0:7:23", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C19H15NO3", + "smiles": "CCOC(=O)c1[nH]c2ccccc2c1-c1cc2ccccc2o1", + "molecularWeight": 305.333, "SO_mean": 5.390740866333334, "SO_stdev": 1.9300324862211526, "T80_mean": 5.734385667333334, @@ -8147,9 +8147,9 @@ }, "0:7:24": { "key": "0:7:24", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C21H14FNO2", + "smiles": "O=C(Nc1ccccc1)c1cc(F)ccc1-c1cc2ccccc2o1", + "molecularWeight": 331.346, "SO_mean": 2.580109574666667, "SO_stdev": 1.5003285185030693, "T80_mean": 35.49860528266667, @@ -8157,9 +8157,9 @@ }, "0:7:25": { "key": "0:7:25", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C19H15NO2S", + "smiles": "COc1ccc(-c2csc(C)n2)cc1-c1cc2ccccc2o1", + "molecularWeight": 321.401, "SO_mean": 4.160389045666666, "SO_stdev": 1.882391593030273, "T80_mean": 27.070777523, @@ -8167,9 +8167,9 @@ }, "0:7:26": { "key": "0:7:26", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C22H13N3O4", + "smiles": "O=[N+]([O-])c1cccc(-c2nc(-c3ccc(-c4cc5ccccc5o4)cc3)no2)c1", + "molecularWeight": 383.36300000000006, "SO_mean": 6.695279789, "SO_stdev": 2.1220780128230072, "T80_mean": 14.48286176, @@ -8177,9 +8177,9 @@ }, "0:7:27": { "key": "0:7:27", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C32H20O", + "smiles": "c1ccc2oc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)cc2c1", + "molecularWeight": 420.51100000000014, "SO_mean": 4.928428308666667, "SO_stdev": 1.4965142949041894, "T80_mean": 17.819062623666667, @@ -8187,9 +8187,9 @@ }, "0:7:28": { "key": "0:7:28", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C23H15NO3", + "smiles": "Cc1cc(-c2cc3ccccc3o2)c2c(c1N)C(=O)c1ccccc1C2=O", + "molecularWeight": 353.37700000000007, "SO_mean": 4.680023261, "SO_stdev": 1.735944081151645, "T80_mean": 15.705276896666666, @@ -8197,9 +8197,9 @@ }, "0:7:29": { "key": "0:7:29", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C13H10OS", + "smiles": "Cc1ccc(-c2cc3ccccc3o2)s1", + "molecularWeight": 214.289, "SO_mean": 4.702901040333333, "SO_stdev": 1.8564055744141692, "T80_mean": 21.980394435999997, @@ -8207,9 +8207,9 @@ }, "0:7:30": { "key": "0:7:30", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C23H20O3", + "smiles": "c1ccc(COCCOc2ccccc2-c2cc3ccccc3o2)cc1", + "molecularWeight": 344.4100000000001, "SO_mean": 3.137353857666667, "SO_stdev": 2.2503308728991427, "T80_mean": 40.06384139, @@ -8217,9 +8217,9 @@ }, "0:7:31": { "key": "0:7:31", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C30H22N2O", + "smiles": "c1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(-c3cc4ccccc4o3)c2)cc1", + "molecularWeight": 426.5190000000002, "SO_mean": 3.3222172046666665, "SO_stdev": 1.828150281209408, "T80_mean": 38.559527190000004, @@ -8227,9 +8227,9 @@ }, "0:7:32": { "key": "0:7:32", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C17H12N2O", + "smiles": "Nc1ccc2cccc(-c3cc4ccccc4o3)c2n1", + "molecularWeight": 260.296, "SO_mean": 5.1104431539999995, "SO_stdev": 1.8269833465802543, "T80_mean": 19.123932436, @@ -8237,9 +8237,9 @@ }, "0:7:33": { "key": "0:7:33", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C22H23NO5", + "smiles": "CC(C)(C)OC(=O)NC(Cc1ccc(-c2cc3ccccc3o2)cc1)C(=O)O", + "molecularWeight": 381.4280000000001, "SO_mean": 4.268115742666667, "SO_stdev": 2.0966836231926216, "T80_mean": 48.977916576666665, @@ -8247,9 +8247,9 @@ }, "0:7:34": { "key": "0:7:34", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C28H18O", + "smiles": "c1ccc(-c2c3ccccc3c(-c3cc4ccccc4o3)c3ccccc23)cc1", + "molecularWeight": 370.4510000000001, "SO_mean": 4.546810263666667, "SO_stdev": 1.645354555463143, "T80_mean": 13.263966364333333, @@ -8257,9 +8257,9 @@ }, "0:7:35": { "key": "0:7:35", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H14O3S", + "smiles": "O=S(=O)(c1ccccc1)c1ccc(-c2cc3ccccc3o2)cc1", + "molecularWeight": 334.396, "SO_mean": 5.088229917666666, "SO_stdev": 1.667030479146584, "T80_mean": 38.16336382666666, @@ -8267,9 +8267,9 @@ }, "0:7:36": { "key": "0:7:36", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C19H18F3NO4S", + "smiles": "CCN(CC)S(=O)(=O)c1ccc(OC(F)(F)F)cc1-c1cc2ccccc2o1", + "molecularWeight": 413.41700000000014, "SO_mean": 3.002241507666667, "SO_stdev": 1.7397728660759484, "T80_mean": 43.36762563333334, @@ -8277,9 +8277,9 @@ }, "0:7:37": { "key": "0:7:37", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C16H11FO4", + "smiles": "O=C(O)COc1cc(F)ccc1-c1cc2ccccc2o1", + "molecularWeight": 286.25800000000004, "SO_mean": 3.5992646723333332, "SO_stdev": 2.218580113329841, "T80_mean": 47.56653153733333, @@ -8287,9 +8287,9 @@ }, "0:7:38": { "key": "0:7:38", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C22H21NO4", + "smiles": "COc1ccc2c(c1)c(-c1cc3ccccc3o1)cn2C(=O)OC(C)(C)C", + "molecularWeight": 363.4130000000002, "SO_mean": 4.2204974863333335, "SO_stdev": 1.87142266296577, "T80_mean": 12.124983864666667, @@ -8297,9 +8297,9 @@ }, "0:7:39": { "key": "0:7:39", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C15H9FN2O", + "smiles": "N#Cc1ccc(-c2cc3ccccc3o2)c(F)c1N", + "molecularWeight": 252.24799999999996, "SO_mean": 5.172262396333333, "SO_stdev": 1.956714185034102, "T80_mean": 21.860487294, @@ -8307,9 +8307,9 @@ }, "0:7:40": { "key": "0:7:40", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C18H12O", + "smiles": "c1ccc2cc(-c3cc4ccccc4o3)ccc2c1", + "molecularWeight": 244.29299999999998, "SO_mean": 5.0695996186666665, "SO_stdev": 2.1558883068338925, "T80_mean": 32.08123857966667, @@ -8317,9 +8317,9 @@ }, "0:7:41": { "key": "0:7:41", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C14H11N3O3", + "smiles": "COC(=O)c1nc(-c2cc3ccccc3o2)cnc1N", + "molecularWeight": 269.26000000000005, "SO_mean": 5.615662792666666, "SO_stdev": 1.8892834741564641, "T80_mean": 19.85682211166667, @@ -8327,9 +8327,9 @@ }, "0:7:42": { "key": "0:7:42", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C18H16N2O3", + "smiles": "O=[N+]([O-])c1ccc(N2CCCC2)c(-c2cc3ccccc3o2)c1", + "molecularWeight": 308.337, "SO_mean": 4.408640882333334, "SO_stdev": 1.5182552569821253, "T80_mean": 9.012165891, @@ -8337,9 +8337,9 @@ }, "0:7:43": { "key": "0:7:43", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C16H14N2OS", + "smiles": "CNC(=S)Nc1ccccc1-c1cc2ccccc2o1", + "molecularWeight": 282.36800000000005, "SO_mean": 2.9774474486666667, "SO_stdev": 1.6974510739671735, "T80_mean": 19.832566422333333, @@ -8347,9 +8347,9 @@ }, "0:7:44": { "key": "0:7:44", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C14H10N4O", + "smiles": "Cc1cc(-c2cc3ccccc3o2)c2nnnn2c1", + "molecularWeight": 250.261, "SO_mean": 5.060528032333333, "SO_stdev": 1.9264129246035346, "T80_mean": 16.990673844666667, @@ -8357,9 +8357,9 @@ }, "0:7:45": { "key": "0:7:45", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C22H14O", + "smiles": "c1ccc2cc3cc(-c4cc5ccccc5o4)ccc3cc2c1", + "molecularWeight": 294.353, "SO_mean": 7.767409026666667, "SO_stdev": 2.233365415262489, "T80_mean": 13.012436520666668, @@ -8367,9 +8367,9 @@ }, "0:7:46": { "key": "0:7:46", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C32H24OSi", + "smiles": "c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3cc4ccccc4o3)c2)cc1", + "molecularWeight": 452.6290000000002, "SO_mean": 4.042073897666667, "SO_stdev": 1.9353756882650928, "T80_mean": 32.14026068333333, @@ -8377,9 +8377,9 @@ }, "0:7:47": { "key": "0:7:47", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C12H8O2", + "smiles": "c1coc(-c2cc3ccccc3o2)c1", + "molecularWeight": 184.194, "SO_mean": 3.6687759460000002, "SO_stdev": 1.8213430301628015, "T80_mean": 38.338176751333336, @@ -8387,9 +8387,9 @@ }, "0:7:48": { "key": "0:7:48", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C13H11N3O", + "smiles": "Nc1cnc(-c2cc3ccccc3o2)cc1N", + "molecularWeight": 225.25099999999998, "SO_mean": 4.341071445333333, "SO_stdev": 1.8922196194019383, "T80_mean": 24.096719199333336, @@ -8397,9 +8397,9 @@ }, "0:7:49": { "key": "0:7:49", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C19H20N2O3S", + "smiles": "CN1CCN(S(=O)(=O)c2ccc(-c3cc4ccccc4o3)cc2)CC1", + "molecularWeight": 356.4470000000001, "SO_mean": 5.101490554333334, "SO_stdev": 2.015965643727081, "T80_mean": 38.30848459533333, @@ -8407,9 +8407,9 @@ }, "0:7:50": { "key": "0:7:50", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C13H11N3O", + "smiles": "Cc1nc(N)ncc1-c1cc2ccccc2o1", + "molecularWeight": 225.251, "SO_mean": 3.663766237333333, "SO_stdev": 2.156422831344979, "T80_mean": 30.291924539000004, @@ -8417,9 +8417,9 @@ }, "0:7:51": { "key": "0:7:51", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C15H8F4O2", + "smiles": "Fc1cc(-c2cc3ccccc3o2)ccc1OC(F)(F)F", + "molecularWeight": 296.21899999999994, "SO_mean": 3.877527678, "SO_stdev": 1.8055629860128033, "T80_mean": 47.07715343666666, @@ -8427,9 +8427,9 @@ }, "0:7:52": { "key": "0:7:52", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C21H15FO3", + "smiles": "Oc1c(-c2cc3ccccc3o2)ccc(OCc2ccccc2)c1F", + "molecularWeight": 334.34599999999995, "SO_mean": 4.464683707333333, "SO_stdev": 1.8156798396636689, "T80_mean": 38.458304543333334, @@ -8437,9 +8437,9 @@ }, "0:7:53": { "key": "0:7:53", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C17H15NO3S", + "smiles": "O=S(=O)(c1cccc(-c2cc3ccccc3o2)c1)N1CCC1", + "molecularWeight": 313.3780000000001, "SO_mean": 3.719691931333333, "SO_stdev": 1.8246406660232817, "T80_mean": 42.54235058133333, @@ -8447,9 +8447,9 @@ }, "0:7:54": { "key": "0:7:54", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C18H15N3O2", + "smiles": "NCc1nc(Cc2ccccc2-c2cc3ccccc3o2)no1", + "molecularWeight": 305.33700000000005, "SO_mean": 2.403371463, "SO_stdev": 1.859708078875544, "T80_mean": 46.19802057666667, @@ -8457,9 +8457,9 @@ }, "0:7:55": { "key": "0:7:55", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C16H8F3NO", + "smiles": "N#Cc1ccc(C(F)(F)F)cc1-c1cc2ccccc2o1", + "molecularWeight": 287.24000000000007, "SO_mean": 4.215369037333333, "SO_stdev": 1.7118189471863776, "T80_mean": 14.87944845, @@ -8467,9 +8467,9 @@ }, "0:7:56": { "key": "0:7:56", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C15H10N2O", + "smiles": "N#Cc1cc(N)ccc1-c1cc2ccccc2o1", + "molecularWeight": 234.258, "SO_mean": 5.559443159333334, "SO_stdev": 1.8636760074362932, "T80_mean": 12.085369088333332, @@ -8477,9 +8477,9 @@ }, "0:7:57": { "key": "0:7:57", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C15H8F3NO3", + "smiles": "O=[N+]([O-])c1cc(-c2cc3ccccc3o2)cc(C(F)(F)F)c1", + "molecularWeight": 307.227, "SO_mean": 4.22250557, "SO_stdev": 1.8620543463255772, "T80_mean": 7.847086032333334, @@ -8487,9 +8487,9 @@ }, "0:7:58": { "key": "0:7:58", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C17H10N2O3", + "smiles": "O=[N+]([O-])c1ccc(-c2cc3ccccc3o2)c2cccnc12", + "molecularWeight": 290.278, "SO_mean": 5.333573306000001, "SO_stdev": 1.851023510971618, "T80_mean": 13.888984620333332, @@ -8497,9 +8497,9 @@ }, "0:7:59": { "key": "0:7:59", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C17H16O3S", + "smiles": "CCCS(=O)(=O)c1cccc(-c2cc3ccccc3o2)c1", + "molecularWeight": 300.3790000000001, "SO_mean": 3.852341349333333, "SO_stdev": 1.8944009825618642, "T80_mean": 41.726914156666666, @@ -8507,9 +8507,9 @@ }, "0:7:60": { "key": "0:7:60", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C13H5F4NO", + "smiles": "Fc1nc(F)c(F)c(-c2cc3ccccc3o2)c1F", + "molecularWeight": 267.18100000000004, "SO_mean": 3.9326259, "SO_stdev": 2.0524189975795135, "T80_mean": 27.297668759, @@ -8517,9 +8517,9 @@ }, "0:7:61": { "key": "0:7:61", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C16H14N2O3", + "smiles": "COC(=O)c1cc(-c2cc3ccccc3o2)cc(N)c1N", + "molecularWeight": 282.29900000000004, "SO_mean": 5.261489948, "SO_stdev": 1.8763639247621955, "T80_mean": 12.526536835333332, @@ -8527,9 +8527,9 @@ }, "0:7:62": { "key": "0:7:62", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C22H25N3O5", + "smiles": "CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2cc3ccccc3o2)cn1", + "molecularWeight": 411.45800000000014, "SO_mean": 4.745087285, "SO_stdev": 1.7908179944490006, "T80_mean": 21.285190739666664, @@ -8537,9 +8537,9 @@ }, "0:7:63": { "key": "0:7:63", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C22H14FNO", + "smiles": "Fc1ccccc1-c1cc2cc(-c3cc4ccccc4o3)ccc2[nH]1", + "molecularWeight": 327.35800000000006, "SO_mean": 6.576276948666667, "SO_stdev": 2.2747972441620243, "T80_mean": 34.11326643233333, @@ -8547,9 +8547,9 @@ }, "0:7:64": { "key": "0:7:64", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C24H24O2", + "smiles": "Oc1ccc(-c2cc3ccccc3o2)cc1C12CC3CC(CC(C3)C1)C2", + "molecularWeight": 344.4540000000002, "SO_mean": 4.448454367, "SO_stdev": 2.171170947939057, "T80_mean": 37.975942657333334, @@ -8557,9 +8557,9 @@ }, "0:7:65": { "key": "0:7:65", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C18H12N2O2", + "smiles": "c1cncc(Oc2ccc(-c3cc4ccccc4o3)cn2)c1", + "molecularWeight": 288.306, "SO_mean": 4.234360171333333, "SO_stdev": 1.8142690938709942, "T80_mean": 37.274550669999996, @@ -8567,9 +8567,9 @@ }, "0:7:66": { "key": "0:7:66", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C17H11FO3", + "smiles": "O=C(O)C=Cc1ccc(-c2cc3ccccc3o2)c(F)c1", + "molecularWeight": 282.27, "SO_mean": 7.774130025000001, "SO_stdev": 1.599925038148416, "T80_mean": 10.510273417, @@ -8577,9 +8577,9 @@ }, "0:7:67": { "key": "0:7:67", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C19H21NO3S", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(-c2cc3ccccc3o2)c1", + "molecularWeight": 343.44800000000004, "SO_mean": 3.832286518666667, "SO_stdev": 1.8933407826494177, "T80_mean": 38.972941606666666, @@ -8587,9 +8587,9 @@ }, "0:7:68": { "key": "0:7:68", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C21H12F3NO4", + "smiles": "O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2cc3ccccc3o2)cc1", + "molecularWeight": 399.3240000000001, "SO_mean": 4.680028026666666, "SO_stdev": 1.8170439636145583, "T80_mean": 21.834941023333332, @@ -8597,9 +8597,9 @@ }, "0:7:69": { "key": "0:7:69", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C12H6N2OS", + "smiles": "N#Cc1csc(-c2cc3ccccc3o2)n1", + "molecularWeight": 226.26, "SO_mean": 4.539222139666666, "SO_stdev": 1.9529456584066023, "T80_mean": 19.358890144666667, @@ -8607,9 +8607,9 @@ }, "0:7:70": { "key": "0:7:70", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C21H23NO3", + "smiles": "CC(NC(=O)OC(C)(C)C)c1ccc(-c2cc3ccccc3o2)cc1", + "molecularWeight": 337.41900000000004, "SO_mean": 4.188620401666667, "SO_stdev": 1.9324721194342278, "T80_mean": 48.93283860333333, @@ -8617,9 +8617,9 @@ }, "0:7:71": { "key": "0:7:71", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C21H19NO3", + "smiles": "CC(C)(C)OC(=O)n1ccc2ccc(-c3cc4ccccc4o3)cc21", + "molecularWeight": 333.38700000000006, "SO_mean": 5.416804819999999, "SO_stdev": 2.0413488965738864, "T80_mean": 28.451444297, @@ -8627,9 +8627,9 @@ }, "0:7:72": { "key": "0:7:72", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C19H13NO3S", + "smiles": "O=C(O)c1csc(Cc2ccccc2-c2cc3ccccc3o2)n1", + "molecularWeight": 335.38400000000007, "SO_mean": 2.7331948083333337, "SO_stdev": 1.3798867405170359, "T80_mean": 39.682864759666664, @@ -8637,9 +8637,9 @@ }, "0:7:73": { "key": "0:7:73", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H24OS", + "smiles": "CCCCCCCCc1ccsc1-c1cc2ccccc2o1", + "molecularWeight": 312.47800000000007, "SO_mean": 3.5959382373333333, "SO_stdev": 1.747507021687609, "T80_mean": 31.403373424000005, @@ -8647,9 +8647,9 @@ }, "0:7:74": { "key": "0:7:74", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C26H27NO5", + "smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(-c3cc4ccccc4o3)ccc1O2", + "molecularWeight": 433.50400000000013, "SO_mean": 4.453831519666667, "SO_stdev": 1.8429299328127553, "T80_mean": 27.162289908, @@ -8657,9 +8657,9 @@ }, "0:7:75": { "key": "0:7:75", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C17H17NO4S", + "smiles": "CCNS(=O)(=O)c1cc(-c2cc3ccccc3o2)ccc1OC", + "molecularWeight": 331.3930000000001, "SO_mean": 4.071001841, "SO_stdev": 1.640617086314421, "T80_mean": 30.884359011333334, @@ -8667,9 +8667,9 @@ }, "0:7:76": { "key": "0:7:76", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C19H20OS", + "smiles": "CCCCSCc1ccccc1-c1cc2ccccc2o1", + "molecularWeight": 296.43500000000006, "SO_mean": 2.5023980606666667, "SO_stdev": 1.7302052248112907, "T80_mean": 48.19580620666667, @@ -8677,9 +8677,9 @@ }, "0:7:77": { "key": "0:7:77", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C27H22N2O4", + "smiles": "Cc1noc(-c2ccc(-c3cc4ccccc4o3)cc2)c1NC(=O)OC(C)c1ccccc1", + "molecularWeight": 438.4830000000002, "SO_mean": 7.128544803333334, "SO_stdev": 1.7883171430745262, "T80_mean": 28.773302623333333, @@ -8687,9 +8687,9 @@ }, "0:7:78": { "key": "0:7:78", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C11H9N3O", + "smiles": "Nc1cc(-c2cc3ccccc3o2)[nH]n1", + "molecularWeight": 199.213, "SO_mean": 3.0382284583333337, "SO_stdev": 1.6513448468932832, "T80_mean": 34.68274296366666, @@ -8697,9 +8697,9 @@ }, "0:7:79": { "key": "0:7:79", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C32H40O", + "smiles": "c1ccc2oc(-c3c(C4CCCCC4)cc(C4CCCCC4)cc3C3CCCCC3)cc2c1", + "molecularWeight": 440.6710000000003, "SO_mean": 2.057861214, "SO_stdev": 1.522228390091603, "T80_mean": 38.89262690366667, @@ -8707,9 +8707,9 @@ }, "0:7:80": { "key": "0:7:80", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C19H20N2O3S", + "smiles": "CC(C)(C)OC(=O)N1CCc2nc(-c3cc4ccccc4o3)sc2C1", + "molecularWeight": 356.4470000000001, "SO_mean": 5.158853060666666, "SO_stdev": 1.7214852235399436, "T80_mean": 24.094237069000002, @@ -8717,9 +8717,9 @@ }, "0:7:81": { "key": "0:7:81", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C14H10O3", + "smiles": "Oc1ccc(O)c(-c2cc3ccccc3o2)c1", + "molecularWeight": 226.231, "SO_mean": 4.2737044436666665, "SO_stdev": 1.6874001049735032, "T80_mean": 28.103897231666664, @@ -8727,9 +8727,9 @@ }, "0:7:82": { "key": "0:7:82", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C22H21FN2O", + "smiles": "Cc1nc2cc(-c3cc4ccccc4o3)c(F)cc2n1C1CCCCC1", + "molecularWeight": 348.42100000000016, "SO_mean": 4.483027758333333, "SO_stdev": 1.9274765278652561, "T80_mean": 31.383201249666666, @@ -8737,9 +8737,9 @@ }, "0:7:83": { "key": "0:7:83", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C26H19NO", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(-c3cc4ccccc4o3)cc2)cc1", + "molecularWeight": 361.4440000000001, "SO_mean": 8.630155714666666, "SO_stdev": 2.073854802968983, "T80_mean": 22.663027083333333, @@ -8747,9 +8747,9 @@ }, "0:7:84": { "key": "0:7:84", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H21NO3", + "smiles": "Cc1ccc(NC(=O)OC(C)(C)C)cc1-c1cc2ccccc2o1", + "molecularWeight": 323.39200000000005, "SO_mean": 2.9731797143333334, "SO_stdev": 1.9325899801391466, "T80_mean": 27.860622457666665, @@ -8757,9 +8757,9 @@ }, "0:7:85": { "key": "0:7:85", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H19NO4", + "smiles": "COC(=O)c1ccc(N2CCOCC2)c(-c2cc3ccccc3o2)c1", + "molecularWeight": 337.375, "SO_mean": 3.673117867, "SO_stdev": 1.7163632967639681, "T80_mean": 34.83329163, @@ -8767,9 +8767,9 @@ }, "0:7:86": { "key": "0:7:86", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C18H16O4", + "smiles": "CCOC(=O)COc1ccccc1-c1cc2ccccc2o1", + "molecularWeight": 296.32200000000006, "SO_mean": 3.8471868066666666, "SO_stdev": 1.8357895595574492, "T80_mean": 43.28264219566666, @@ -8777,9 +8777,9 @@ }, "0:7:87": { "key": "0:7:87", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C17H14O", + "smiles": "C=CCc1ccc(-c2cc3ccccc3o2)cc1", + "molecularWeight": 234.29799999999997, "SO_mean": 4.267320376, "SO_stdev": 1.9970750806435822, "T80_mean": 51.06573027333334, @@ -8787,9 +8787,9 @@ }, "0:7:88": { "key": "0:7:88", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C19H17NO2", + "smiles": "O=Cc1c(-c2cc3ccccc3o2)cccc1N1CCCC1", + "molecularWeight": 291.3500000000001, "SO_mean": 4.660635318, "SO_stdev": 2.0813358776585535, "T80_mean": 7.156734729666667, @@ -8797,9 +8797,9 @@ }, "0:7:89": { "key": "0:7:89", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C23H28O", + "smiles": "CCCCCCCCCc1ccc(-c2cc3ccccc3o2)cc1", + "molecularWeight": 320.47600000000006, "SO_mean": 3.934966221333333, "SO_stdev": 1.6364117697563598, "T80_mean": 50.710981690000004, @@ -8807,9 +8807,9 @@ }, "0:7:90": { "key": "0:7:90", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C18H16O4", + "smiles": "CCOc1c(OC)cc(C=O)cc1-c1cc2ccccc2o1", + "molecularWeight": 296.32200000000006, "SO_mean": 3.685801810333333, "SO_stdev": 1.7407060626831543, "T80_mean": 23.519226031666665, @@ -8817,9 +8817,9 @@ }, "0:7:91": { "key": "0:7:91", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C28H30O", + "smiles": "CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2cc3ccccc3o2)cc1", + "molecularWeight": 382.5470000000001, "SO_mean": 3.2642204513333333, "SO_stdev": 1.7090746309840974, "T80_mean": 40.01571485, @@ -8827,9 +8827,9 @@ }, "0:7:92": { "key": "0:7:92", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H20O4", + "smiles": "COC(=O)c1cc(OCC(C)C)cc(-c2cc3ccccc3o2)c1", + "molecularWeight": 324.37600000000003, "SO_mean": 3.859223185, "SO_stdev": 1.8376831614021059, "T80_mean": 28.292300530333332, @@ -8837,9 +8837,9 @@ }, "0:7:93": { "key": "0:7:93", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C21H15FO2", + "smiles": "OC(c1ccc(-c2cc3ccccc3o2)cc1)c1cccc(F)c1", + "molecularWeight": 318.34700000000004, "SO_mean": 4.272281202333333, "SO_stdev": 1.824954666533562, "T80_mean": 46.923828833333324, @@ -8847,9 +8847,9 @@ }, "0:7:94": { "key": "0:7:94", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C21H24N2O5S", + "smiles": "CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2cc3ccccc3o2)cc1", + "molecularWeight": 416.49900000000014, "SO_mean": 4.916725456666667, "SO_stdev": 1.7984891148643376, "T80_mean": 39.14640135966667, @@ -8857,9 +8857,9 @@ }, "0:7:95": { "key": "0:7:95", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C22H15F3O2", + "smiles": "FC(F)(F)c1ccc(OCc2ccccc2)c(-c2cc3ccccc3o2)c1", + "molecularWeight": 368.3540000000001, "SO_mean": 3.606628369333333, "SO_stdev": 1.7250579486354993, "T80_mean": 36.121626060666664, @@ -8867,9 +8867,9 @@ }, "0:7:96": { "key": "0:7:96", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C22H12O3", + "smiles": "O=C1c2ccccc2C(=O)c2cc(-c3cc4ccccc4o3)ccc21", + "molecularWeight": 324.33500000000004, "SO_mean": 7.246977837333333, "SO_stdev": 1.868311069651297, "T80_mean": 16.76808798, @@ -8877,9 +8877,9 @@ }, "0:7:97": { "key": "0:7:97", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C20H22N2O4", + "smiles": "CCCNc1cc(OCCC)c(-c2cc3ccccc3o2)cc1[N+](=O)[O-]", + "molecularWeight": 354.4060000000001, "SO_mean": 6.161258332333333, "SO_stdev": 1.8784711628124706, "T80_mean": 8.129573853333333, @@ -8887,9 +8887,9 @@ }, "0:7:98": { "key": "0:7:98", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C15H11NO2", + "smiles": "NC(=O)c1ccc(-c2cc3ccccc3o2)cc1", + "molecularWeight": 237.25799999999998, "SO_mean": 4.628641381, "SO_stdev": 1.8036921628469376, "T80_mean": 42.91938667333333, @@ -8897,9 +8897,9 @@ }, "0:7:99": { "key": "0:7:99", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C17H14O4", + "smiles": "COc1cc(-c2cc3ccccc3o2)ccc1CC(=O)O", + "molecularWeight": 282.295, "SO_mean": 4.192752810666667, "SO_stdev": 1.8901601362472211, "T80_mean": 35.08055400366667, @@ -8907,9 +8907,9 @@ }, "0:7:100": { "key": "0:7:100", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C33H20O2", + "smiles": "c1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2ccc(-c3cc4ccccc4o3)cc21", + "molecularWeight": 448.52100000000024, "SO_mean": 7.344119878, "SO_stdev": 2.299347787849311, "T80_mean": 25.86575994, @@ -8917,9 +8917,9 @@ }, "1:0:0": { "key": "1:0:0", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C4H5BS", + "smiles": "Bc1cccs1", + "molecularWeight": 95.96300000000001, "SO_mean": 3.167910823765, "SO_stdev": 2.479504878040075, "T80_mean": 47.79322630007, @@ -8927,9 +8927,9 @@ }, "1:0:1": { "key": "1:0:1", - "chemicalFormula": "C20H30S2", - "smiles": "C1=CC=[C-]S1CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 334.6, + "chemicalFormula": "C14H16N2O3S", + "smiles": "CC(C)COc1cc(N)c([N+](=O)[O-])cc1-c1cccs1", + "molecularWeight": 292.36, "SO_mean": 4.033251547375, "SO_stdev": 2.4175808525497517, "T80_mean": 14.433153584875, @@ -8937,9 +8937,9 @@ }, "1:0:2": { "key": "1:0:2", - "chemicalFormula": "C15H19N3S", - "smiles": "C1=CC=[C-]S1CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 273.4, + "chemicalFormula": "C20H30S2", + "smiles": "CCCCCCCCCCCCc1ccsc1-c1cccs1", + "molecularWeight": 334.594, "SO_mean": 1.9602736215, "SO_stdev": 1.5965360974735232, "T80_mean": 63.87451368875, @@ -8947,9 +8947,9 @@ }, "1:0:3": { "key": "1:0:3", - "chemicalFormula": "C19H21NO3S", - "smiles": "C1=CC=[C-]S1CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 343.4, + "chemicalFormula": "C14H14FNOS", + "smiles": "CCCNC(=O)c1cc(F)ccc1-c1cccs1", + "molecularWeight": 263.337, "SO_mean": 1.53529348225, "SO_stdev": 1.4548653025896872, "T80_mean": 69.10616391875, @@ -8957,9 +8957,9 @@ }, "1:0:4": { "key": "1:0:4", - "chemicalFormula": "C15H13NO2S", - "smiles": "C1=CC=[C-]S1CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 271.29999999999995, + "chemicalFormula": "C10H7FS", + "smiles": "Fc1cccc(-c2cccs2)c1", + "molecularWeight": 178.231, "SO_mean": 2.50360567375, "SO_stdev": 2.148735715373999, "T80_mean": 68.2372748675, @@ -8967,9 +8967,9 @@ }, "1:0:5": { "key": "1:0:5", - "chemicalFormula": "C28H18S", - "smiles": "C1=CC=[C-]S1C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 386.5, + "chemicalFormula": "C9H11N3O2S2", + "smiles": "CN(C)S(=O)(=O)n1cnc(-c2cccs2)c1", + "molecularWeight": 257.34000000000003, "SO_mean": 2.416011181375, "SO_stdev": 2.0665876144213384, "T80_mean": 70.60308259625, @@ -8977,9 +8977,9 @@ }, "1:0:6": { "key": "1:0:6", - "chemicalFormula": "C24H20O2S", - "smiles": "C1=CC=[C-]S1C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 372.5, + "chemicalFormula": "C16H11NO3S", + "smiles": "O=[N+]([O-])c1ccc(Oc2ccccc2-c2cccs2)cc1", + "molecularWeight": 297.33500000000004, "SO_mean": 2.1859491445, "SO_stdev": 1.68785709163695, "T80_mean": 34.42512435875, @@ -8987,9 +8987,9 @@ }, "1:0:7": { "key": "1:0:7", - "chemicalFormula": "C15H13NOS2", - "smiles": "C1=CC=[C-]S1COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 287.4, + "chemicalFormula": "C15H19N3S", + "smiles": "Cc1cc(N2CCN(C)CC2)ncc1-c1cccs1", + "molecularWeight": 273.40500000000003, "SO_mean": 3.122092667875, "SO_stdev": 2.3121479771473386, "T80_mean": 53.734707640625004, @@ -8997,9 +8997,9 @@ }, "1:0:8": { "key": "1:0:8", - "chemicalFormula": "C16H17NO2S", - "smiles": "C1=CC=[C-]S1CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 299.4, + "chemicalFormula": "C12H10N2O4S", + "smiles": "COC(=O)c1cc(-c2cccs2)c(N)c([N+](=O)[O-])c1", + "molecularWeight": 278.289, "SO_mean": 2.86321952475, "SO_stdev": 1.7703373852918638, "T80_mean": 5.986681130125, @@ -9007,9 +9007,9 @@ }, "1:0:9": { "key": "1:0:9", - "chemicalFormula": "C22H25NO4S", - "smiles": "C1=CC=[C-]S1CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 399.5, + "chemicalFormula": "C22H17FS2", + "smiles": "Cc1ccc(-c2cccs2)cc1Cc1ccc(-c2ccc(F)cc2)s1", + "molecularWeight": 364.51, "SO_mean": 3.813692476875, "SO_stdev": 2.7329788083037214, "T80_mean": 61.12437969375, @@ -9017,9 +9017,9 @@ }, "1:0:10": { "key": "1:0:10", - "chemicalFormula": "C24H28S", - "smiles": "C1=CC=[C-]S1CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 348.5, + "chemicalFormula": "C11H6N2O6S", + "smiles": "O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-c1cccs1", + "molecularWeight": 294.24399999999997, "SO_mean": 2.276613236875, "SO_stdev": 1.5970101025855699, "T80_mean": 16.063985688875, @@ -9027,9 +9027,9 @@ }, "1:0:11": { "key": "1:0:11", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C13H9NS3", + "smiles": "S=c1[nH]c(-c2ccc(-c3cccs3)cc2)cs1", + "molecularWeight": 275.423, "SO_mean": 5.507446121625001, "SO_stdev": 3.0628641377270567, "T80_mean": 46.8126517325, @@ -9037,9 +9037,9 @@ }, "1:0:12": { "key": "1:0:12", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H20O2S", + "smiles": "c1ccc(COc2cc(OCc3ccccc3)cc(-c3cccs3)c2)cc1", + "molecularWeight": 372.48900000000003, "SO_mean": 2.789382594875, "SO_stdev": 2.542669009020411, "T80_mean": 36.783186733625, @@ -9047,9 +9047,9 @@ }, "1:0:13": { "key": "1:0:13", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C12H8N2OS", + "smiles": "O=c1[nH]cnc2cc(-c3cccs3)ccc12", + "molecularWeight": 228.276, "SO_mean": 3.6861855817499998, "SO_stdev": 2.835123962603786, "T80_mean": 33.897026325625, @@ -9057,9 +9057,9 @@ }, "1:0:14": { "key": "1:0:14", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C13H12O3S", + "smiles": "COC(=O)c1ccc(OC)c(-c2cccs2)c1", + "molecularWeight": 248.303, "SO_mean": 2.71417425525, "SO_stdev": 2.454548758088114, "T80_mean": 56.412248897625, @@ -9067,9 +9067,9 @@ }, "1:0:15": { "key": "1:0:15", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C16H15NO2S", + "smiles": "CCOC(=O)Cn1ccc2cc(-c3cccs3)ccc21", + "molecularWeight": 285.36800000000005, "SO_mean": 2.96368527925, "SO_stdev": 2.606068278912559, "T80_mean": 50.644653526375, @@ -9077,9 +9077,9 @@ }, "1:0:16": { "key": "1:0:16", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C13H14S", + "smiles": "Cc1cc(C)c(-c2cccs2)cc1C", + "molecularWeight": 202.322, "SO_mean": 1.84474393075, "SO_stdev": 1.932948402705579, "T80_mean": 65.51408139375, @@ -9087,9 +9087,9 @@ }, "1:0:17": { "key": "1:0:17", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C18H11NO5S2", + "smiles": "Nc1c(S(=O)(=O)O)cc(-c2cccs2)c2c1C(=O)c1ccccc1C2=O", + "molecularWeight": 385.42200000000014, "SO_mean": 3.24825812725, "SO_stdev": 1.8255881936889347, "T80_mean": 13.409527929875, @@ -9097,9 +9097,9 @@ }, "1:0:18": { "key": "1:0:18", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C19H21NO3S", + "smiles": "CC(C)(C)OC(=O)CN1C(=O)CCc2cc(-c3cccs3)ccc21", + "molecularWeight": 343.448, "SO_mean": 3.7453217365, "SO_stdev": 2.759565356077235, "T80_mean": 61.777760681249994, @@ -9107,9 +9107,9 @@ }, "1:0:19": { "key": "1:0:19", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C12H14N2O2S3", + "smiles": "O=S(=O)(c1ccc(-c2cccs2)s1)N1CCNCC1", + "molecularWeight": 314.4570000000001, "SO_mean": 4.218209225125, "SO_stdev": 2.5946058634853966, "T80_mean": 41.59310530875, @@ -9117,9 +9117,9 @@ }, "1:0:20": { "key": "1:0:20", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C17H18N2O3S", + "smiles": "O=C(NC1CCCCC1)c1ccc(-c2cccs2)c([N+](=O)[O-])c1", + "molecularWeight": 330.4090000000001, "SO_mean": 3.08497626575, "SO_stdev": 2.390457309405027, "T80_mean": 35.1796458875, @@ -9127,9 +9127,9 @@ }, "1:0:21": { "key": "1:0:21", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C26H27FN4O2S", + "smiles": "COc1cc2c(Nc3ccc(-c4cccs4)cc3F)ncnc2cc1OCC1CCN(C)CC1", + "molecularWeight": 478.59300000000036, "SO_mean": 6.4422159695, "SO_stdev": 3.24922797006407, "T80_mean": 39.51768638625, @@ -9137,9 +9137,9 @@ }, "1:0:22": { "key": "1:0:22", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C18H16N2O3S", + "smiles": "COc1ccc(CNc2ccc([N+](=O)[O-])cc2-c2cccs2)cc1", + "molecularWeight": 340.404, "SO_mean": 3.889500908125, "SO_stdev": 1.8054712632853387, "T80_mean": 9.488122275, @@ -9147,9 +9147,9 @@ }, "1:0:23": { "key": "1:0:23", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C15H13NO2S", + "smiles": "CCOC(=O)c1[nH]c2ccccc2c1-c1cccs1", + "molecularWeight": 271.341, "SO_mean": 2.89489226775, "SO_stdev": 2.0429387452586583, "T80_mean": 31.776836637125, @@ -9157,9 +9157,9 @@ }, "1:0:24": { "key": "1:0:24", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C17H12FNOS", + "smiles": "O=C(Nc1ccccc1)c1cc(F)ccc1-c1cccs1", + "molecularWeight": 297.354, "SO_mean": 1.380405535625, "SO_stdev": 1.2507034487344524, "T80_mean": 46.14124790625, @@ -9167,9 +9167,9 @@ }, "1:0:25": { "key": "1:0:25", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C15H13NOS2", + "smiles": "COc1ccc(-c2csc(C)n2)cc1-c1cccs1", + "molecularWeight": 287.409, "SO_mean": 3.038311455375, "SO_stdev": 2.5326492276599857, "T80_mean": 48.503291022875, @@ -9177,9 +9177,9 @@ }, "1:0:26": { "key": "1:0:26", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C18H11N3O3S", + "smiles": "O=[N+]([O-])c1cccc(-c2nc(-c3ccc(-c4cccs4)cc3)no2)c1", + "molecularWeight": 349.37100000000004, "SO_mean": 4.686168463375, "SO_stdev": 2.9964073838120813, "T80_mean": 21.697201764875, @@ -9187,9 +9187,9 @@ }, "1:0:27": { "key": "1:0:27", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C28H18S", + "smiles": "c1csc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c1", + "molecularWeight": 386.5190000000001, "SO_mean": 3.42913830275, "SO_stdev": 1.4123676452605534, "T80_mean": 11.971650493625, @@ -9197,9 +9197,9 @@ }, "1:0:28": { "key": "1:0:28", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C19H13NO2S", + "smiles": "Cc1cc(-c2cccs2)c2c(c1N)C(=O)c1ccccc1C2=O", + "molecularWeight": 319.38500000000005, "SO_mean": 3.168943652375, "SO_stdev": 1.471911774170755, "T80_mean": 11.771725938875, @@ -9207,9 +9207,9 @@ }, "1:0:29": { "key": "1:0:29", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C9H8S2", + "smiles": "Cc1ccc(-c2cccs2)s1", + "molecularWeight": 180.297, "SO_mean": 3.82832009425, "SO_stdev": 2.5969507661065085, "T80_mean": 65.23973073, @@ -9217,9 +9217,9 @@ }, "1:0:30": { "key": "1:0:30", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C19H18O2S", + "smiles": "c1ccc(COCCOc2ccccc2-c2cccs2)cc1", + "molecularWeight": 310.418, "SO_mean": 1.6982254221250002, "SO_stdev": 1.5853742533265678, "T80_mean": 54.42962484875, @@ -9227,9 +9227,9 @@ }, "1:0:31": { "key": "1:0:31", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C26H20N2S", + "smiles": "c1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(-c3cccs3)c2)cc1", + "molecularWeight": 392.5270000000001, "SO_mean": 2.92094948575, "SO_stdev": 2.6187996440180554, "T80_mean": 51.41688169375, @@ -9237,9 +9237,9 @@ }, "1:0:32": { "key": "1:0:32", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C13H10N2S", + "smiles": "Nc1ccc2cccc(-c3cccs3)c2n1", + "molecularWeight": 226.304, "SO_mean": 3.541301542, "SO_stdev": 2.472269058040525, "T80_mean": 44.391245846375, @@ -9247,9 +9247,9 @@ }, "1:0:33": { "key": "1:0:33", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C18H21NO4S", + "smiles": "CC(C)(C)OC(=O)NC(Cc1ccc(-c2cccs2)cc1)C(=O)O", + "molecularWeight": 347.43600000000004, "SO_mean": 2.661724702, "SO_stdev": 2.166059005546703, "T80_mean": 69.565758785, @@ -9257,9 +9257,9 @@ }, "1:0:34": { "key": "1:0:34", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H16S", + "smiles": "c1ccc(-c2c3ccccc3c(-c3cccs3)c3ccccc23)cc1", + "molecularWeight": 336.459, "SO_mean": 3.1957219365, "SO_stdev": 1.6961527765179247, "T80_mean": 17.5974071315, @@ -9267,9 +9267,9 @@ }, "1:0:35": { "key": "1:0:35", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C16H12O2S2", + "smiles": "O=S(=O)(c1ccccc1)c1ccc(-c2cccs2)cc1", + "molecularWeight": 300.404, "SO_mean": 3.9620005478750002, "SO_stdev": 2.8269314773228404, "T80_mean": 61.07964988875, @@ -9277,9 +9277,9 @@ }, "1:0:36": { "key": "1:0:36", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C15H16F3NO3S2", + "smiles": "CCN(CC)S(=O)(=O)c1ccc(OC(F)(F)F)cc1-c1cccs1", + "molecularWeight": 379.42500000000007, "SO_mean": 1.483101473375, "SO_stdev": 1.5876514227528875, "T80_mean": 66.60717869375, @@ -9287,9 +9287,9 @@ }, "1:0:37": { "key": "1:0:37", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C12H9FO3S", + "smiles": "O=C(O)COc1cc(F)ccc1-c1cccs1", + "molecularWeight": 252.26600000000002, "SO_mean": 2.334372549875, "SO_stdev": 2.49978535317777, "T80_mean": 67.07744116625, @@ -9297,9 +9297,9 @@ }, "1:0:38": { "key": "1:0:38", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C18H19NO3S", + "smiles": "COc1ccc2c(c1)c(-c1cccs1)cn2C(=O)OC(C)(C)C", + "molecularWeight": 329.42100000000016, "SO_mean": 2.706762393375, "SO_stdev": 2.084286622120962, "T80_mean": 37.373916140375, @@ -9307,9 +9307,9 @@ }, "1:0:39": { "key": "1:0:39", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C11H7FN2S", + "smiles": "N#Cc1ccc(-c2cccs2)c(F)c1N", + "molecularWeight": 218.25599999999994, "SO_mean": 3.81008044575, "SO_stdev": 2.841156455685762, "T80_mean": 52.13475855425, @@ -9317,9 +9317,9 @@ }, "1:0:40": { "key": "1:0:40", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C14H10S", + "smiles": "c1csc(-c2ccc3ccccc3c2)c1", + "molecularWeight": 210.30100000000002, "SO_mean": 3.7301682768749997, "SO_stdev": 3.081100464592546, "T80_mean": 52.781263222625, @@ -9327,9 +9327,9 @@ }, "1:0:41": { "key": "1:0:41", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C10H9N3O2S", + "smiles": "COC(=O)c1nc(-c2cccs2)cnc1N", + "molecularWeight": 235.26800000000003, "SO_mean": 4.58058763075, "SO_stdev": 2.6550016381346837, "T80_mean": 42.7704644975, @@ -9337,9 +9337,9 @@ }, "1:0:42": { "key": "1:0:42", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C14H14N2O2S", + "smiles": "O=[N+]([O-])c1ccc(N2CCCC2)c(-c2cccs2)c1", + "molecularWeight": 274.34499999999997, "SO_mean": 3.541264959125, "SO_stdev": 1.6704920277608168, "T80_mean": 15.761994760375, @@ -9347,9 +9347,9 @@ }, "1:0:43": { "key": "1:0:43", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C12H12N2S2", + "smiles": "CNC(=S)Nc1ccccc1-c1cccs1", + "molecularWeight": 248.376, "SO_mean": 1.944821430375, "SO_stdev": 1.8380517903052385, "T80_mean": 34.0971142925, @@ -9357,9 +9357,9 @@ }, "1:0:44": { "key": "1:0:44", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C10H8N4S", + "smiles": "Cc1cc(-c2cccs2)c2nnnn2c1", + "molecularWeight": 216.269, "SO_mean": 3.8922895395, "SO_stdev": 2.725873084490916, "T80_mean": 53.09675204125, @@ -9367,9 +9367,9 @@ }, "1:0:45": { "key": "1:0:45", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C18H12S", + "smiles": "c1csc(-c2ccc3cc4ccccc4cc3c2)c1", + "molecularWeight": 260.361, "SO_mean": 5.624901511625, "SO_stdev": 3.324392698789923, "T80_mean": 25.616504294125, @@ -9377,9 +9377,9 @@ }, "1:0:46": { "key": "1:0:46", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C28H22SSi", + "smiles": "c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3cccs3)c2)cc1", + "molecularWeight": 418.6370000000001, "SO_mean": 2.790660598375, "SO_stdev": 2.3577902236031316, "T80_mean": 47.1472795425, @@ -9387,9 +9387,9 @@ }, "1:0:47": { "key": "1:0:47", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C8H6OS", + "smiles": "c1coc(-c2cccs2)c1", + "molecularWeight": 150.20199999999997, "SO_mean": 3.319519744875, "SO_stdev": 2.6044811615999772, "T80_mean": 73.88499215125, @@ -9397,9 +9397,9 @@ }, "1:0:48": { "key": "1:0:48", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C9H9N3S", + "smiles": "Nc1cnc(-c2cccs2)cc1N", + "molecularWeight": 191.25899999999996, "SO_mean": 3.59932040625, "SO_stdev": 2.7066617609486805, "T80_mean": 49.048899745875, @@ -9407,9 +9407,9 @@ }, "1:0:49": { "key": "1:0:49", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C15H18N2O2S2", + "smiles": "CN1CCN(S(=O)(=O)c2ccc(-c3cccs3)cc2)CC1", + "molecularWeight": 322.4550000000001, "SO_mean": 3.5668804510000003, "SO_stdev": 2.732586175682968, "T80_mean": 64.61739209625, @@ -9417,9 +9417,9 @@ }, "1:0:50": { "key": "1:0:50", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C9H9N3S", + "smiles": "Cc1nc(N)ncc1-c1cccs1", + "molecularWeight": 191.25900000000001, "SO_mean": 2.246540514375, "SO_stdev": 2.226113308311581, "T80_mean": 50.497817087, @@ -9427,9 +9427,9 @@ }, "1:0:51": { "key": "1:0:51", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C11H6F4OS", + "smiles": "Fc1cc(-c2cccs2)ccc1OC(F)(F)F", + "molecularWeight": 262.227, "SO_mean": 2.76270322, "SO_stdev": 2.4077340798713296, "T80_mean": 68.642752745, @@ -9437,9 +9437,9 @@ }, "1:0:52": { "key": "1:0:52", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C17H13FO2S", + "smiles": "Oc1c(-c2cccs2)ccc(OCc2ccccc2)c1F", + "molecularWeight": 300.354, "SO_mean": 2.950353616625, "SO_stdev": 2.574567341086807, "T80_mean": 57.24575858, @@ -9447,9 +9447,9 @@ }, "1:0:53": { "key": "1:0:53", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C13H13NO2S2", + "smiles": "O=S(=O)(c1cccc(-c2cccs2)c1)N1CCC1", + "molecularWeight": 279.3860000000001, "SO_mean": 2.763001880625, "SO_stdev": 2.390643054520492, "T80_mean": 61.03083377125, @@ -9457,9 +9457,9 @@ }, "1:0:54": { "key": "1:0:54", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C14H13N3OS", + "smiles": "NCc1nc(Cc2ccccc2-c2cccs2)no1", + "molecularWeight": 271.345, "SO_mean": 1.29771765675, "SO_stdev": 1.5106777339516224, "T80_mean": 73.2473972225, @@ -9467,9 +9467,9 @@ }, "1:0:55": { "key": "1:0:55", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C12H6F3NS", + "smiles": "N#Cc1ccc(C(F)(F)F)cc1-c1cccs1", + "molecularWeight": 253.24800000000002, "SO_mean": 2.543019174, "SO_stdev": 2.1084219324667117, "T80_mean": 40.834778269125, @@ -9477,9 +9477,9 @@ }, "1:0:56": { "key": "1:0:56", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C11H8N2S", + "smiles": "N#Cc1cc(N)ccc1-c1cccs1", + "molecularWeight": 200.26600000000002, "SO_mean": 3.18945841525, "SO_stdev": 2.2790224869326736, "T80_mean": 42.3033333785, @@ -9487,9 +9487,9 @@ }, "1:0:57": { "key": "1:0:57", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C11H6F3NO2S", + "smiles": "O=[N+]([O-])c1cc(-c2cccs2)cc(C(F)(F)F)c1", + "molecularWeight": 273.23499999999996, "SO_mean": 3.26938859875, "SO_stdev": 2.732167501471586, "T80_mean": 24.5358528275, @@ -9497,9 +9497,9 @@ }, "1:0:58": { "key": "1:0:58", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C13H8N2O2S", + "smiles": "O=[N+]([O-])c1ccc(-c2cccs2)c2cccnc12", + "molecularWeight": 256.286, "SO_mean": 3.0022384467500003, "SO_stdev": 2.1297994321252727, "T80_mean": 16.036258368625, @@ -9507,9 +9507,9 @@ }, "1:0:59": { "key": "1:0:59", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C13H14O2S2", + "smiles": "CCCS(=O)(=O)c1cccc(-c2cccs2)c1", + "molecularWeight": 266.387, "SO_mean": 2.7624554675, "SO_stdev": 2.4051707595063037, "T80_mean": 62.750822757499996, @@ -9517,9 +9517,9 @@ }, "1:0:60": { "key": "1:0:60", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C9H3F4NS", + "smiles": "Fc1nc(F)c(F)c(-c2cccs2)c1F", + "molecularWeight": 233.18900000000002, "SO_mean": 2.907168379875, "SO_stdev": 2.4745940556497, "T80_mean": 48.621238114375, @@ -9527,9 +9527,9 @@ }, "1:0:61": { "key": "1:0:61", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C12H12N2O2S", + "smiles": "COC(=O)c1cc(-c2cccs2)cc(N)c1N", + "molecularWeight": 248.307, "SO_mean": 3.88287493325, "SO_stdev": 2.5431728786810033, "T80_mean": 32.871039204375, @@ -9537,9 +9537,9 @@ }, "1:0:62": { "key": "1:0:62", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C18H23N3O4S", + "smiles": "CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2cccs2)cn1", + "molecularWeight": 377.46600000000007, "SO_mean": 3.3017818195, "SO_stdev": 2.5497531955914505, "T80_mean": 40.21124421275, @@ -9547,9 +9547,9 @@ }, "1:0:63": { "key": "1:0:63", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C18H12FNS", + "smiles": "Fc1ccccc1-c1cc2cc(-c3cccs3)ccc2[nH]1", + "molecularWeight": 293.366, "SO_mean": 4.881686249625, "SO_stdev": 2.8095996190362067, "T80_mean": 50.878923972500004, @@ -9557,9 +9557,9 @@ }, "1:0:64": { "key": "1:0:64", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C20H22OS", + "smiles": "Oc1ccc(-c2cccs2)cc1C12CC3CC(CC(C3)C1)C2", + "molecularWeight": 310.46200000000005, "SO_mean": 3.08038775175, "SO_stdev": 2.629499267456811, "T80_mean": 62.5505993525, @@ -9567,9 +9567,9 @@ }, "1:0:65": { "key": "1:0:65", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C14H10N2OS", + "smiles": "c1cncc(Oc2ccc(-c3cccs3)cn2)c1", + "molecularWeight": 254.31400000000002, "SO_mean": 2.9651851245, "SO_stdev": 2.5058789141677864, "T80_mean": 49.88879735375, @@ -9577,9 +9577,9 @@ }, "1:0:66": { "key": "1:0:66", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C13H9FO2S", + "smiles": "O=C(O)C=Cc1ccc(-c2cccs2)c(F)c1", + "molecularWeight": 248.278, "SO_mean": 5.531226935625, "SO_stdev": 3.133650990011216, "T80_mean": 34.064175970625, @@ -9587,9 +9587,9 @@ }, "1:0:67": { "key": "1:0:67", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C15H19NO2S2", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(-c2cccs2)c1", + "molecularWeight": 309.45599999999996, "SO_mean": 2.736177494625, "SO_stdev": 2.4190594427918706, "T80_mean": 56.531492487, @@ -9597,9 +9597,9 @@ }, "1:0:68": { "key": "1:0:68", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C17H10F3NO3S", + "smiles": "O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2cccs2)cc1", + "molecularWeight": 365.33200000000005, "SO_mean": 3.378282651375, "SO_stdev": 2.4835871733684254, "T80_mean": 23.97841412525, @@ -9607,9 +9607,9 @@ }, "1:0:69": { "key": "1:0:69", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C8H4N2S2", + "smiles": "N#Cc1csc(-c2cccs2)n1", + "molecularWeight": 192.268, "SO_mean": 3.538224387125, "SO_stdev": 2.5637763986241953, "T80_mean": 52.69235799875, @@ -9617,9 +9617,9 @@ }, "1:0:70": { "key": "1:0:70", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C17H21NO2S", + "smiles": "CC(NC(=O)OC(C)(C)C)c1ccc(-c2cccs2)cc1", + "molecularWeight": 303.42699999999996, "SO_mean": 2.895322986875, "SO_stdev": 2.535448451000475, "T80_mean": 70.4277022925, @@ -9627,9 +9627,9 @@ }, "1:0:71": { "key": "1:0:71", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C17H17NO2S", + "smiles": "CC(C)(C)OC(=O)n1ccc2ccc(-c3cccs3)cc21", + "molecularWeight": 299.39500000000004, "SO_mean": 3.740507190375, "SO_stdev": 2.6384403045491744, "T80_mean": 58.06543623375, @@ -9637,9 +9637,9 @@ }, "1:0:72": { "key": "1:0:72", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C15H11NO2S2", + "smiles": "O=C(O)c1csc(Cc2ccccc2-c2cccs2)n1", + "molecularWeight": 301.392, "SO_mean": 1.3398344525, "SO_stdev": 1.370947854406053, "T80_mean": 52.9854015875, @@ -9647,9 +9647,9 @@ }, "1:0:73": { "key": "1:0:73", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C16H22S2", + "smiles": "CCCCCCCCc1ccsc1-c1cccs1", + "molecularWeight": 278.48600000000005, "SO_mean": 1.971563306875, "SO_stdev": 1.703079480556737, "T80_mean": 62.19132791125, @@ -9657,9 +9657,9 @@ }, "1:0:74": { "key": "1:0:74", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C22H25NO4S", + "smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(-c3cccs3)ccc1O2", + "molecularWeight": 399.51200000000006, "SO_mean": 3.3638996683749998, "SO_stdev": 2.758897431607697, "T80_mean": 50.344691200875, @@ -9667,9 +9667,9 @@ }, "1:0:75": { "key": "1:0:75", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C13H15NO3S2", + "smiles": "CCNS(=O)(=O)c1cc(-c2cccs2)ccc1OC", + "molecularWeight": 297.40100000000007, "SO_mean": 3.235649184125, "SO_stdev": 2.627562545217642, "T80_mean": 51.952158168625, @@ -9677,9 +9677,9 @@ }, "1:0:76": { "key": "1:0:76", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C15H18S2", + "smiles": "CCCCSCc1ccccc1-c1cccs1", + "molecularWeight": 262.443, "SO_mean": 1.3562046593750001, "SO_stdev": 1.5326083408458033, "T80_mean": 71.40560742125, @@ -9687,9 +9687,9 @@ }, "1:0:77": { "key": "1:0:77", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C23H20N2O3S", + "smiles": "Cc1noc(-c2ccc(-c3cccs3)cc2)c1NC(=O)OC(C)c1ccccc1", + "molecularWeight": 404.49100000000016, "SO_mean": 5.232633089875, "SO_stdev": 2.906939309072514, "T80_mean": 54.5594517875, @@ -9697,9 +9697,9 @@ }, "1:0:78": { "key": "1:0:78", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C7H7N3S", + "smiles": "Nc1cc(-c2cccs2)[nH]n1", + "molecularWeight": 165.221, "SO_mean": 2.469267940125, "SO_stdev": 2.4608282340581265, "T80_mean": 55.36947662225, @@ -9707,9 +9707,9 @@ }, "1:0:79": { "key": "1:0:79", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C28H38S", + "smiles": "c1csc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c1", + "molecularWeight": 406.67900000000026, "SO_mean": 1.240699228875, "SO_stdev": 1.6159334049006604, "T80_mean": 70.2481482375, @@ -9717,9 +9717,9 @@ }, "1:0:80": { "key": "1:0:80", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C15H18N2O2S2", + "smiles": "CC(C)(C)OC(=O)N1CCc2nc(-c3cccs3)sc2C1", + "molecularWeight": 322.45500000000004, "SO_mean": 4.316778186125, "SO_stdev": 2.7403689957679656, "T80_mean": 60.8456374875, @@ -9727,9 +9727,9 @@ }, "1:0:81": { "key": "1:0:81", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C10H8O2S", + "smiles": "Oc1ccc(O)c(-c2cccs2)c1", + "molecularWeight": 192.239, "SO_mean": 2.230856551, "SO_stdev": 1.8074173121685797, "T80_mean": 52.02000305375, @@ -9737,9 +9737,9 @@ }, "1:0:82": { "key": "1:0:82", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C18H19FN2S", + "smiles": "Cc1nc2cc(-c3cccs3)c(F)cc2n1C1CCCCC1", + "molecularWeight": 314.4290000000002, "SO_mean": 3.224874677, "SO_stdev": 2.794305389688544, "T80_mean": 45.690288111875, @@ -9747,9 +9747,9 @@ }, "1:0:83": { "key": "1:0:83", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C22H17NS", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(-c3cccs3)cc2)cc1", + "molecularWeight": 327.452, "SO_mean": 6.25565655025, "SO_stdev": 2.8519833364212253, "T80_mean": 30.485908385000002, @@ -9757,9 +9757,9 @@ }, "1:0:84": { "key": "1:0:84", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C16H19NO2S", + "smiles": "Cc1ccc(NC(=O)OC(C)(C)C)cc1-c1cccs1", + "molecularWeight": 289.4, "SO_mean": 1.917242573375, "SO_stdev": 2.0538406075953364, "T80_mean": 47.3306744005, @@ -9767,9 +9767,9 @@ }, "1:0:85": { "key": "1:0:85", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C16H17NO3S", + "smiles": "COC(=O)c1ccc(N2CCOCC2)c(-c2cccs2)c1", + "molecularWeight": 303.3829999999999, "SO_mean": 2.491649405, "SO_stdev": 1.8658856017521828, "T80_mean": 56.377097846000005, @@ -9777,9 +9777,9 @@ }, "1:0:86": { "key": "1:0:86", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C14H14O3S", + "smiles": "CCOC(=O)COc1ccccc1-c1cccs1", + "molecularWeight": 262.33, "SO_mean": 2.7770645705, "SO_stdev": 2.523285203709887, "T80_mean": 66.23353007875, @@ -9787,9 +9787,9 @@ }, "1:0:87": { "key": "1:0:87", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C13H12S", + "smiles": "C=CCc1ccc(-c2cccs2)cc1", + "molecularWeight": 200.30599999999998, "SO_mean": 2.965954893125, "SO_stdev": 2.4663050045238024, "T80_mean": 67.74311456875, @@ -9797,9 +9797,9 @@ }, "1:0:88": { "key": "1:0:88", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C15H15NOS", + "smiles": "O=Cc1c(-c2cccs2)cccc1N1CCCC1", + "molecularWeight": 257.35799999999995, "SO_mean": 3.03670791225, "SO_stdev": 1.7754092850142258, "T80_mean": 28.238555634625, @@ -9807,9 +9807,9 @@ }, "1:0:89": { "key": "1:0:89", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C19H26S", + "smiles": "CCCCCCCCCc1ccc(-c2cccs2)cc1", + "molecularWeight": 286.48400000000004, "SO_mean": 2.93581507225, "SO_stdev": 2.4857485458106203, "T80_mean": 70.5977277125, @@ -9817,9 +9817,9 @@ }, "1:0:90": { "key": "1:0:90", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C14H14O3S", + "smiles": "CCOc1c(OC)cc(C=O)cc1-c1cccs1", + "molecularWeight": 262.33, "SO_mean": 2.2525237345, "SO_stdev": 1.8827953711665604, "T80_mean": 43.91620085975, @@ -9827,9 +9827,9 @@ }, "1:0:91": { "key": "1:0:91", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H28S", + "smiles": "CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2cccs2)cc1", + "molecularWeight": 348.555, "SO_mean": 1.8546563172500001, "SO_stdev": 1.7805961191964579, "T80_mean": 55.210135173750004, @@ -9837,9 +9837,9 @@ }, "1:0:92": { "key": "1:0:92", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C16H18O3S", + "smiles": "COC(=O)c1cc(OCC(C)C)cc(-c2cccs2)c1", + "molecularWeight": 290.384, "SO_mean": 2.793856863625, "SO_stdev": 2.4203145173182197, "T80_mean": 47.517164429, @@ -9847,9 +9847,9 @@ }, "1:0:93": { "key": "1:0:93", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C17H13FOS", + "smiles": "OC(c1ccc(-c2cccs2)cc1)c1cccc(F)c1", + "molecularWeight": 284.355, "SO_mean": 3.08759058975, "SO_stdev": 2.6126152845178683, "T80_mean": 62.72043608625, @@ -9857,9 +9857,9 @@ }, "1:0:94": { "key": "1:0:94", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C17H22N2O4S2", + "smiles": "CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2cccs2)cc1", + "molecularWeight": 382.50700000000006, "SO_mean": 3.4363226191250003, "SO_stdev": 2.6201649319942373, "T80_mean": 67.28841955125, @@ -9867,9 +9867,9 @@ }, "1:0:95": { "key": "1:0:95", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C18H13F3OS", + "smiles": "FC(F)(F)c1ccc(OCc2ccccc2)c(-c2cccs2)c1", + "molecularWeight": 334.362, "SO_mean": 1.6179062375, "SO_stdev": 1.4123107816108451, "T80_mean": 58.846384505, @@ -9877,9 +9877,9 @@ }, "1:0:96": { "key": "1:0:96", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C18H10O2S", + "smiles": "O=C1c2ccccc2C(=O)c2cc(-c3cccs3)ccc21", + "molecularWeight": 290.343, "SO_mean": 5.359309846125, "SO_stdev": 2.9472031973224806, "T80_mean": 13.675460131625, @@ -9887,9 +9887,9 @@ }, "1:0:97": { "key": "1:0:97", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C16H20N2O3S", + "smiles": "CCCNc1cc(OCCC)c(-c2cccs2)cc1[N+](=O)[O-]", + "molecularWeight": 320.41400000000004, "SO_mean": 4.520285256, "SO_stdev": 2.591707184967251, "T80_mean": 21.672105715, @@ -9897,9 +9897,9 @@ }, "1:0:98": { "key": "1:0:98", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C11H9NOS", + "smiles": "NC(=O)c1ccc(-c2cccs2)cc1", + "molecularWeight": 203.266, "SO_mean": 3.55302624225, "SO_stdev": 2.8952065020341244, "T80_mean": 68.51034209375, @@ -9907,9 +9907,9 @@ }, "1:0:99": { "key": "1:0:99", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C13H12O3S", + "smiles": "COc1cc(-c2cccs2)ccc1CC(=O)O", + "molecularWeight": 248.30299999999997, "SO_mean": 2.9656039883750003, "SO_stdev": 2.640456048478577, "T80_mean": 62.25229196875, @@ -9917,9 +9917,9 @@ }, "1:0:100": { "key": "1:0:100", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C29H18OS", + "smiles": "c1csc(-c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2ccccc2-3)c1", + "molecularWeight": 414.5290000000001, "SO_mean": 5.187008494125, "SO_stdev": 3.220724336432371, "T80_mean": 38.97089481875, @@ -9927,9 +9927,9 @@ }, "1:1:0": { "key": "1:1:0", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C8H6S2", + "smiles": "c1csc(-c2cccs2)c1", + "molecularWeight": 166.26999999999998, "SO_mean": 3.4192315170299996, "SO_stdev": 1.4115957161868686, "T80_mean": 35.76140703986, @@ -9937,9 +9937,9 @@ }, "1:1:1": { "key": "1:1:1", - "chemicalFormula": "C26H34S2", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 410.7, + "chemicalFormula": "C18H18N2O3S2", + "smiles": "CC(C)COc1cc(N)c([N+](=O)[O-])cc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 374.4870000000001, "SO_mean": 4.533248915, "SO_stdev": 0, "T80_mean": 14.21469094, @@ -9947,9 +9947,9 @@ }, "1:1:2": { "key": "1:1:2", - "chemicalFormula": "C21H23N3S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 349.5, + "chemicalFormula": "C24H32S3", + "smiles": "CCCCCCCCCCCCc1ccsc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 416.72100000000006, "SO_mean": 1.738503582, "SO_stdev": 0, "T80_mean": 65.40637823, @@ -9957,9 +9957,9 @@ }, "1:1:3": { "key": "1:1:3", - "chemicalFormula": "C25H25NO3S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 419.5, + "chemicalFormula": "C18H16FNOS2", + "smiles": "CCCNC(=O)c1cc(F)ccc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 345.464, "SO_mean": 1.382849279, "SO_stdev": 0, "T80_mean": 78.80793874, @@ -9967,9 +9967,9 @@ }, "1:1:4": { "key": "1:1:4", - "chemicalFormula": "C21H17NO2S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 347.4, + "chemicalFormula": "C14H9FS2", + "smiles": "Fc1cccc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 260.358, "SO_mean": 2.983103107, "SO_stdev": 0, "T80_mean": 57.83092697, @@ -9977,9 +9977,9 @@ }, "1:1:5": { "key": "1:1:5", - "chemicalFormula": "C34H22S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 462.59999999999997, + "chemicalFormula": "C13H13N3O2S3", + "smiles": "CN(C)S(=O)(=O)n1cnc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 339.46700000000004, "SO_mean": 2.874645378, "SO_stdev": 0, "T80_mean": 52.61654632, @@ -9987,9 +9987,9 @@ }, "1:1:6": { "key": "1:1:6", - "chemicalFormula": "C30H24O2S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 448.59999999999997, + "chemicalFormula": "C20H13NO3S2", + "smiles": "O=[N+]([O-])c1ccc(Oc2ccccc2-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 379.46200000000005, "SO_mean": 2.136882593, "SO_stdev": 0, "T80_mean": 21.22229609, @@ -9997,9 +9997,9 @@ }, "1:1:7": { "key": "1:1:7", - "chemicalFormula": "C21H17NOS2", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 363.5, + "chemicalFormula": "C19H21N3S2", + "smiles": "Cc1cc(N2CCN(C)CC2)ncc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 355.53200000000004, "SO_mean": 3.012500498, "SO_stdev": 0, "T80_mean": 44.52874769, @@ -10007,9 +10007,9 @@ }, "1:1:8": { "key": "1:1:8", - "chemicalFormula": "C22H21NO2S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 375.5, + "chemicalFormula": "C16H12N2O4S2", + "smiles": "COC(=O)c1cc(-c2ccc(-c3cccs3)s2)c(N)c([N+](=O)[O-])c1", + "molecularWeight": 360.4160000000001, "SO_mean": 2.928334463, "SO_stdev": 0, "T80_mean": 1.447363856, @@ -10017,9 +10017,9 @@ }, "1:1:9": { "key": "1:1:9", - "chemicalFormula": "C28H29NO4S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 475.59999999999997, + "chemicalFormula": "C26H19FS3", + "smiles": "Cc1ccc(-c2ccc(-c3cccs3)s2)cc1Cc1ccc(-c2ccc(F)cc2)s1", + "molecularWeight": 446.63700000000017, "SO_mean": 3.893376409, "SO_stdev": 0, "T80_mean": 57.40304711, @@ -10027,9 +10027,9 @@ }, "1:1:10": { "key": "1:1:10", - "chemicalFormula": "C30H32S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 424.59999999999997, + "chemicalFormula": "C15H8N2O6S2", + "smiles": "O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-c1ccc(-c2cccs2)s1", + "molecularWeight": 376.37100000000004, "SO_mean": 2.152145136, "SO_stdev": 0, "T80_mean": 6.921289325, @@ -10037,9 +10037,9 @@ }, "1:1:11": { "key": "1:1:11", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C17H11NS4", + "smiles": "S=c1[nH]c(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)cs1", + "molecularWeight": 357.55, "SO_mean": 6.265694626, "SO_stdev": 0, "T80_mean": 38.60330074, @@ -10047,9 +10047,9 @@ }, "1:1:12": { "key": "1:1:12", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C28H22O2S2", + "smiles": "c1ccc(COc2cc(OCc3ccccc3)cc(-c3ccc(-c4cccs4)s3)c2)cc1", + "molecularWeight": 454.6160000000001, "SO_mean": 2.866088839, "SO_stdev": 0, "T80_mean": 10.60410151, @@ -10057,9 +10057,9 @@ }, "1:1:13": { "key": "1:1:13", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C16H10N2OS2", + "smiles": "O=c1[nH]cnc2cc(-c3ccc(-c4cccs4)s3)ccc12", + "molecularWeight": 310.403, "SO_mean": 4.479199855, "SO_stdev": 0, "T80_mean": 10.57603837, @@ -10067,9 +10067,9 @@ }, "1:1:14": { "key": "1:1:14", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C17H14O3S2", + "smiles": "COC(=O)c1ccc(OC)c(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 330.43, "SO_mean": 2.813183247, "SO_stdev": 0, "T80_mean": 37.11414618, @@ -10077,9 +10077,9 @@ }, "1:1:15": { "key": "1:1:15", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C20H17NO2S2", + "smiles": "CCOC(=O)Cn1ccc2cc(-c3ccc(-c4cccs4)s3)ccc21", + "molecularWeight": 367.49500000000006, "SO_mean": 2.84163212, "SO_stdev": 0, "T80_mean": 29.16049381, @@ -10087,9 +10087,9 @@ }, "1:1:16": { "key": "1:1:16", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C17H16S2", + "smiles": "Cc1cc(C)c(-c2ccc(-c3cccs3)s2)cc1C", + "molecularWeight": 284.44900000000007, "SO_mean": 1.635022087, "SO_stdev": 0, "T80_mean": 59.98327858, @@ -10097,9 +10097,9 @@ }, "1:1:17": { "key": "1:1:17", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C22H13NO5S3", + "smiles": "Nc1c(S(=O)(=O)O)cc(-c2ccc(-c3cccs3)s2)c2c1C(=O)c1ccccc1C2=O", + "molecularWeight": 467.5490000000002, "SO_mean": 2.746612879, "SO_stdev": 0, "T80_mean": 12.81675689, @@ -10107,9 +10107,9 @@ }, "1:1:18": { "key": "1:1:18", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C23H23NO3S2", + "smiles": "CC(C)(C)OC(=O)CN1C(=O)CCc2cc(-c3ccc(-c4cccs4)s3)ccc21", + "molecularWeight": 425.57500000000005, "SO_mean": 4.037874645, "SO_stdev": 0, "T80_mean": 47.90000893, @@ -10117,9 +10117,9 @@ }, "1:1:19": { "key": "1:1:19", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C16H16N2O2S4", + "smiles": "O=S(=O)(c1ccc(-c2ccc(-c3cccs3)s2)s1)N1CCNCC1", + "molecularWeight": 396.5840000000002, "SO_mean": 4.71780726, "SO_stdev": 0, "T80_mean": 40.33568291, @@ -10127,9 +10127,9 @@ }, "1:1:20": { "key": "1:1:20", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C21H20N2O3S2", + "smiles": "O=C(NC1CCCCC1)c1ccc(-c2ccc(-c3cccs3)s2)c([N+](=O)[O-])c1", + "molecularWeight": 412.5360000000001, "SO_mean": 3.233937627, "SO_stdev": 0, "T80_mean": 14.29783181, @@ -10137,9 +10137,9 @@ }, "1:1:21": { "key": "1:1:21", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C30H29FN4O2S2", + "smiles": "COc1cc2c(Nc3ccc(-c4ccc(-c5cccs5)s4)cc3F)ncnc2cc1OCC1CCN(C)CC1", + "molecularWeight": 560.72, "SO_mean": 8.409011434, "SO_stdev": 0, "T80_mean": 16.43223964, @@ -10147,9 +10147,9 @@ }, "1:1:22": { "key": "1:1:22", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C22H18N2O3S2", + "smiles": "COc1ccc(CNc2ccc([N+](=O)[O-])cc2-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 422.53100000000006, "SO_mean": 3.497816388, "SO_stdev": 0, "T80_mean": 9.080595509, @@ -10157,9 +10157,9 @@ }, "1:1:23": { "key": "1:1:23", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C19H15NO2S2", + "smiles": "CCOC(=O)c1[nH]c2ccccc2c1-c1ccc(-c2cccs2)s1", + "molecularWeight": 353.468, "SO_mean": 2.914790905, "SO_stdev": 0, "T80_mean": 10.05867564, @@ -10167,9 +10167,9 @@ }, "1:1:24": { "key": "1:1:24", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C21H14FNOS2", + "smiles": "O=C(Nc1ccccc1)c1cc(F)ccc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 379.48100000000005, "SO_mean": 0.932846149, "SO_stdev": 0, "T80_mean": 46.35544168, @@ -10177,9 +10177,9 @@ }, "1:1:25": { "key": "1:1:25", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C19H15NOS3", + "smiles": "COc1ccc(-c2csc(C)n2)cc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 369.536, "SO_mean": 3.890989392, "SO_stdev": 0, "T80_mean": 16.36452222, @@ -10187,9 +10187,9 @@ }, "1:1:26": { "key": "1:1:26", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C22H13N3O3S2", + "smiles": "O=[N+]([O-])c1cccc(-c2nc(-c3ccc(-c4ccc(-c5cccs5)s4)cc3)no2)c1", + "molecularWeight": 431.49800000000005, "SO_mean": 5.706268688, "SO_stdev": 0, "T80_mean": 11.03309174, @@ -10197,9 +10197,9 @@ }, "1:1:27": { "key": "1:1:27", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C32H20S2", + "smiles": "c1csc(-c2ccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)s2)c1", + "molecularWeight": 468.64600000000013, "SO_mean": 3.148789434, "SO_stdev": 0, "T80_mean": 2.487769495, @@ -10207,9 +10207,9 @@ }, "1:1:28": { "key": "1:1:28", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C23H15NO2S2", + "smiles": "Cc1cc(-c2ccc(-c3cccs3)s2)c2c(c1N)C(=O)c1ccccc1C2=O", + "molecularWeight": 401.51200000000017, "SO_mean": 2.976855942, "SO_stdev": 0, "T80_mean": 4.509047227, @@ -10217,9 +10217,9 @@ }, "1:1:29": { "key": "1:1:29", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C13H10S3", + "smiles": "Cc1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 262.42400000000004, "SO_mean": 4.782875589, "SO_stdev": 0, "T80_mean": 70.66013449, @@ -10227,9 +10227,9 @@ }, "1:1:30": { "key": "1:1:30", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C23H20O2S2", + "smiles": "c1ccc(COCCOc2ccccc2-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 392.5450000000001, "SO_mean": 2.143408912, "SO_stdev": 0, "T80_mean": 50.71275607, @@ -10237,9 +10237,9 @@ }, "1:1:31": { "key": "1:1:31", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C30H22N2S2", + "smiles": "c1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(-c3ccc(-c4cccs4)s3)c2)cc1", + "molecularWeight": 474.65400000000017, "SO_mean": 3.011319837, "SO_stdev": 0, "T80_mean": 34.19037646, @@ -10247,9 +10247,9 @@ }, "1:1:32": { "key": "1:1:32", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C17H12N2S2", + "smiles": "Nc1ccc2cccc(-c3ccc(-c4cccs4)s3)c2n1", + "molecularWeight": 308.43100000000004, "SO_mean": 4.112746295, "SO_stdev": 0, "T80_mean": 22.12399877, @@ -10257,9 +10257,9 @@ }, "1:1:33": { "key": "1:1:33", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C22H23NO4S2", + "smiles": "CC(C)(C)OC(=O)NC(Cc1ccc(-c2ccc(-c3cccs3)s2)cc1)C(=O)O", + "molecularWeight": 429.56300000000005, "SO_mean": 2.940932568, "SO_stdev": 0, "T80_mean": 63.84728849, @@ -10267,9 +10267,9 @@ }, "1:1:34": { "key": "1:1:34", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C28H18S2", + "smiles": "c1ccc(-c2c3ccccc3c(-c3ccc(-c4cccs4)s3)c3ccccc23)cc1", + "molecularWeight": 418.58600000000007, "SO_mean": 3.069308057, "SO_stdev": 0, "T80_mean": 2.45949004, @@ -10277,9 +10277,9 @@ }, "1:1:35": { "key": "1:1:35", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C20H14O2S3", + "smiles": "O=S(=O)(c1ccccc1)c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 382.531, "SO_mean": 4.846542454, "SO_stdev": 0, "T80_mean": 51.76724231, @@ -10287,9 +10287,9 @@ }, "1:1:36": { "key": "1:1:36", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C19H18F3NO3S3", + "smiles": "CCN(CC)S(=O)(=O)c1ccc(OC(F)(F)F)cc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 461.55200000000013, "SO_mean": 1.030192862, "SO_stdev": 0, "T80_mean": 74.33138511, @@ -10297,9 +10297,9 @@ }, "1:1:37": { "key": "1:1:37", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C16H11FO3S2", + "smiles": "O=C(O)COc1cc(F)ccc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 334.39300000000003, "SO_mean": 2.09716308, "SO_stdev": 0, "T80_mean": 57.58688577, @@ -10307,9 +10307,9 @@ }, "1:1:38": { "key": "1:1:38", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C22H21NO3S2", + "smiles": "COc1ccc2c(c1)c(-c1ccc(-c3cccs3)s1)cn2C(=O)OC(C)(C)C", + "molecularWeight": 411.5480000000002, "SO_mean": 2.736831739, "SO_stdev": 0, "T80_mean": 15.18155884, @@ -10317,9 +10317,9 @@ }, "1:1:39": { "key": "1:1:39", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C15H9FN2S2", + "smiles": "N#Cc1ccc(-c2ccc(-c3cccs3)s2)c(F)c1N", + "molecularWeight": 300.38300000000004, "SO_mean": 4.46207583, "SO_stdev": 0, "T80_mean": 27.92613113, @@ -10327,9 +10327,9 @@ }, "1:1:40": { "key": "1:1:40", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C18H12S2", + "smiles": "c1csc(-c2ccc(-c3ccc4ccccc4c3)s2)c1", + "molecularWeight": 292.428, "SO_mean": 4.076398111, "SO_stdev": 0, "T80_mean": 37.58956876, @@ -10337,9 +10337,9 @@ }, "1:1:41": { "key": "1:1:41", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C14H11N3O2S2", + "smiles": "COC(=O)c1nc(-c2ccc(-c3cccs3)s2)cnc1N", + "molecularWeight": 317.3950000000001, "SO_mean": 5.117375027, "SO_stdev": 0, "T80_mean": 44.30932102, @@ -10347,9 +10347,9 @@ }, "1:1:42": { "key": "1:1:42", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C18H16N2O2S2", + "smiles": "O=[N+]([O-])c1ccc(N2CCCC2)c(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 356.472, "SO_mean": 3.583683466, "SO_stdev": 0, "T80_mean": 7.935887227, @@ -10357,9 +10357,9 @@ }, "1:1:43": { "key": "1:1:43", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C16H14N2S3", + "smiles": "CNC(=S)Nc1ccccc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 330.503, "SO_mean": 1.826172551, "SO_stdev": 0, "T80_mean": 46.1746058, @@ -10367,9 +10367,9 @@ }, "1:1:44": { "key": "1:1:44", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C14H10N4S2", + "smiles": "Cc1cc(-c2ccc(-c3cccs3)s2)c2nnnn2c1", + "molecularWeight": 298.396, "SO_mean": 4.882948021, "SO_stdev": 0, "T80_mean": 51.88794769, @@ -10377,9 +10377,9 @@ }, "1:1:45": { "key": "1:1:45", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C22H14S2", + "smiles": "c1csc(-c2ccc(-c3ccc4cc5ccccc5cc4c3)s2)c1", + "molecularWeight": 342.48800000000006, "SO_mean": 6.186329484, "SO_stdev": 0, "T80_mean": 0.125320718, @@ -10387,9 +10387,9 @@ }, "1:1:46": { "key": "1:1:46", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C32H24S2Si", + "smiles": "c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3ccc(-c4cccs4)s3)c2)cc1", + "molecularWeight": 500.7640000000002, "SO_mean": 3.119772404, "SO_stdev": 0, "T80_mean": 45.626293, @@ -10397,9 +10397,9 @@ }, "1:1:47": { "key": "1:1:47", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C12H8OS2", + "smiles": "c1coc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 232.329, "SO_mean": 3.89342012, "SO_stdev": 0, "T80_mean": 65.09465905, @@ -10407,9 +10407,9 @@ }, "1:1:48": { "key": "1:1:48", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C13H11N3S2", + "smiles": "Nc1cnc(-c2ccc(-c3cccs3)s2)cc1N", + "molecularWeight": 273.386, "SO_mean": 3.904900338, "SO_stdev": 0, "T80_mean": 25.06659076, @@ -10417,9 +10417,9 @@ }, "1:1:49": { "key": "1:1:49", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C19H20N2O2S3", + "smiles": "CN1CCN(S(=O)(=O)c2ccc(-c3ccc(-c4cccs4)s3)cc2)CC1", + "molecularWeight": 404.5820000000001, "SO_mean": 3.349950068, "SO_stdev": 0, "T80_mean": 64.26892971, @@ -10427,9 +10427,9 @@ }, "1:1:50": { "key": "1:1:50", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C13H11N3S2", + "smiles": "Cc1nc(N)ncc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 273.386, "SO_mean": 2.261055367, "SO_stdev": 0, "T80_mean": 27.39808043, @@ -10437,9 +10437,9 @@ }, "1:1:51": { "key": "1:1:51", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C15H8F4OS2", + "smiles": "Fc1cc(-c2ccc(-c3cccs3)s2)ccc1OC(F)(F)F", + "molecularWeight": 344.35400000000004, "SO_mean": 2.991865131, "SO_stdev": 0, "T80_mean": 59.63505061, @@ -10447,9 +10447,9 @@ }, "1:1:52": { "key": "1:1:52", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C21H15FO2S2", + "smiles": "Oc1c(-c2ccc(-c3cccs3)s2)ccc(OCc2ccccc2)c1F", + "molecularWeight": 382.4810000000001, "SO_mean": 3.34612618, "SO_stdev": 0, "T80_mean": 47.74179151, @@ -10457,9 +10457,9 @@ }, "1:1:53": { "key": "1:1:53", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C17H15NO2S3", + "smiles": "O=S(=O)(c1cccc(-c2ccc(-c3cccs3)s2)c1)N1CCC1", + "molecularWeight": 361.51300000000015, "SO_mean": 2.925058568, "SO_stdev": 0, "T80_mean": 44.21257741, @@ -10467,9 +10467,9 @@ }, "1:1:54": { "key": "1:1:54", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C18H15N3OS2", + "smiles": "NCc1nc(Cc2ccccc2-c2ccc(-c3cccs3)s2)no1", + "molecularWeight": 353.47200000000004, "SO_mean": 1.018743081, "SO_stdev": 0, "T80_mean": 85.60462285, @@ -10477,9 +10477,9 @@ }, "1:1:55": { "key": "1:1:55", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C16H8F3NS2", + "smiles": "N#Cc1ccc(C(F)(F)F)cc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 335.375, "SO_mean": 2.501239519, "SO_stdev": 0, "T80_mean": 18.59063424, @@ -10487,9 +10487,9 @@ }, "1:1:56": { "key": "1:1:56", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C15H10N2S2", + "smiles": "N#Cc1cc(N)ccc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 282.39300000000003, "SO_mean": 3.327698315, "SO_stdev": 0, "T80_mean": 29.26515243, @@ -10497,9 +10497,9 @@ }, "1:1:57": { "key": "1:1:57", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C15H8F3NO2S2", + "smiles": "O=[N+]([O-])c1cc(-c2ccc(-c3cccs3)s2)cc(C(F)(F)F)c1", + "molecularWeight": 355.362, "SO_mean": 3.512556928, "SO_stdev": 0, "T80_mean": 0.733322788, @@ -10507,9 +10507,9 @@ }, "1:1:58": { "key": "1:1:58", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C17H10N2O2S2", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(-c3cccs3)s2)c2cccnc12", + "molecularWeight": 338.41300000000007, "SO_mean": 3.631617021, "SO_stdev": 0, "T80_mean": 5.958854662, @@ -10517,9 +10517,9 @@ }, "1:1:59": { "key": "1:1:59", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C17H16O2S3", + "smiles": "CCCS(=O)(=O)c1cccc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 348.514, "SO_mean": 2.818958103, "SO_stdev": 0, "T80_mean": 45.34120267, @@ -10527,9 +10527,9 @@ }, "1:1:60": { "key": "1:1:60", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C13H5F4NS2", + "smiles": "Fc1nc(F)c(F)c(-c2ccc(-c3cccs3)s2)c1F", + "molecularWeight": 315.31600000000003, "SO_mean": 3.424182086, "SO_stdev": 0, "T80_mean": 4.334745425, @@ -10537,9 +10537,9 @@ }, "1:1:61": { "key": "1:1:61", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C16H14N2O2S2", + "smiles": "COC(=O)c1cc(-c2ccc(-c3cccs3)s2)cc(N)c1N", + "molecularWeight": 330.4340000000001, "SO_mean": 4.590570331, "SO_stdev": 0, "T80_mean": 27.60287352, @@ -10547,9 +10547,9 @@ }, "1:1:62": { "key": "1:1:62", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C22H25N3O4S2", + "smiles": "CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2ccc(-c3cccs3)s2)cn1", + "molecularWeight": 459.59300000000013, "SO_mean": 3.712111306, "SO_stdev": 0, "T80_mean": 5.664105479, @@ -10557,9 +10557,9 @@ }, "1:1:63": { "key": "1:1:63", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C22H14FNS2", + "smiles": "Fc1ccccc1-c1cc2cc(-c3ccc(-c4cccs4)s3)ccc2[nH]1", + "molecularWeight": 375.493, "SO_mean": 5.016646922, "SO_stdev": 0, "T80_mean": 42.67392963, @@ -10567,9 +10567,9 @@ }, "1:1:64": { "key": "1:1:64", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C24H24OS2", + "smiles": "Oc1ccc(-c2ccc(-c3cccs3)s2)cc1C12CC3CC(CC(C3)C1)C2", + "molecularWeight": 392.58900000000034, "SO_mean": 3.29226764, "SO_stdev": 0, "T80_mean": 48.02731635, @@ -10577,9 +10577,9 @@ }, "1:1:65": { "key": "1:1:65", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C18H12N2OS2", + "smiles": "c1cncc(Oc2ccc(-c3ccc(-c4cccs4)s3)cn2)c1", + "molecularWeight": 336.44100000000003, "SO_mean": 3.113093972, "SO_stdev": 0, "T80_mean": 36.98854943, @@ -10587,9 +10587,9 @@ }, "1:1:66": { "key": "1:1:66", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C17H11FO2S2", + "smiles": "O=C(O)C=Cc1ccc(-c2ccc(-c3cccs3)s2)c(F)c1", + "molecularWeight": 330.40500000000003, "SO_mean": 6.854829389, "SO_stdev": 0, "T80_mean": 6.610700189, @@ -10597,9 +10597,9 @@ }, "1:1:67": { "key": "1:1:67", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C19H21NO2S3", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 391.583, "SO_mean": 3.636789914, "SO_stdev": 0, "T80_mean": 36.14071543, @@ -10607,9 +10607,9 @@ }, "1:1:68": { "key": "1:1:68", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C21H12F3NO3S2", + "smiles": "O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 447.4590000000001, "SO_mean": 3.661113497, "SO_stdev": 0, "T80_mean": 4.710889897, @@ -10617,9 +10617,9 @@ }, "1:1:69": { "key": "1:1:69", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C12H6N2S3", + "smiles": "N#Cc1csc(-c2ccc(-c3cccs3)s2)n1", + "molecularWeight": 274.395, "SO_mean": 3.863866239, "SO_stdev": 0, "T80_mean": 24.48363488, @@ -10627,9 +10627,9 @@ }, "1:1:70": { "key": "1:1:70", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C21H23NO2S2", + "smiles": "CC(NC(=O)OC(C)(C)C)c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 385.55400000000003, "SO_mean": 3.088768163, "SO_stdev": 0, "T80_mean": 59.96517223, @@ -10637,9 +10637,9 @@ }, "1:1:71": { "key": "1:1:71", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C21H19NO2S2", + "smiles": "CC(C)(C)OC(=O)n1ccc2ccc(-c3ccc(-c4cccs4)s3)cc21", + "molecularWeight": 381.52200000000005, "SO_mean": 4.137200849, "SO_stdev": 0, "T80_mean": 47.88830065, @@ -10647,9 +10647,9 @@ }, "1:1:72": { "key": "1:1:72", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C19H13NO2S3", + "smiles": "O=C(O)c1csc(Cc2ccccc2-c2ccc(-c3cccs3)s2)n1", + "molecularWeight": 383.51900000000006, "SO_mean": 1.601652655, "SO_stdev": 0, "T80_mean": 37.0729717, @@ -10657,9 +10657,9 @@ }, "1:1:73": { "key": "1:1:73", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C20H24S3", + "smiles": "CCCCCCCCc1ccsc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 360.61300000000006, "SO_mean": 1.706834468, "SO_stdev": 0, "T80_mean": 46.57547836, @@ -10667,9 +10667,9 @@ }, "1:1:74": { "key": "1:1:74", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C26H27NO4S2", + "smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(-c3ccc(-c4cccs4)s3)ccc1O2", + "molecularWeight": 481.6390000000001, "SO_mean": 3.365474226, "SO_stdev": 0, "T80_mean": 29.08454129, @@ -10677,9 +10677,9 @@ }, "1:1:75": { "key": "1:1:75", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C17H17NO3S3", + "smiles": "CCNS(=O)(=O)c1cc(-c2ccc(-c3cccs3)s2)ccc1OC", + "molecularWeight": 379.5280000000001, "SO_mean": 3.974573458, "SO_stdev": 0, "T80_mean": 36.11826299, @@ -10687,9 +10687,9 @@ }, "1:1:76": { "key": "1:1:76", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C19H20S3", + "smiles": "CCCCSCc1ccccc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 344.57, "SO_mean": 1.511958499, "SO_stdev": 0, "T80_mean": 63.10788276, @@ -10697,9 +10697,9 @@ }, "1:1:77": { "key": "1:1:77", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C27H22N2O3S2", + "smiles": "Cc1noc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)c1NC(=O)OC(C)c1ccccc1", + "molecularWeight": 486.61800000000017, "SO_mean": 5.531301544, "SO_stdev": 0, "T80_mean": 44.91719173, @@ -10707,9 +10707,9 @@ }, "1:1:78": { "key": "1:1:78", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C11H9N3S2", + "smiles": "Nc1cc(-c2ccc(-c3cccs3)s2)[nH]n1", + "molecularWeight": 247.348, "SO_mean": 2.431163301, "SO_stdev": 0, "T80_mean": 20.65998685, @@ -10717,9 +10717,9 @@ }, "1:1:79": { "key": "1:1:79", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C32H40S2", + "smiles": "c1csc(-c2ccc(-c3c(C4CCCCC4)cc(C4CCCCC4)cc3C3CCCCC3)s2)c1", + "molecularWeight": 488.8060000000004, "SO_mean": 0.853401171, "SO_stdev": 0, "T80_mean": 82.17067178, @@ -10727,9 +10727,9 @@ }, "1:1:80": { "key": "1:1:80", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C19H20N2O2S3", + "smiles": "CC(C)(C)OC(=O)N1CCc2nc(-c3ccc(-c4cccs4)s3)sc2C1", + "molecularWeight": 404.58200000000005, "SO_mean": 4.543881884, "SO_stdev": 0, "T80_mean": 54.42638024, @@ -10737,9 +10737,9 @@ }, "1:1:81": { "key": "1:1:81", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C14H10O2S2", + "smiles": "Oc1ccc(O)c(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 274.366, "SO_mean": 1.936513532, "SO_stdev": 0, "T80_mean": 40.01478898, @@ -10747,9 +10747,9 @@ }, "1:1:82": { "key": "1:1:82", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C22H21FN2S2", + "smiles": "Cc1nc2cc(-c3ccc(-c4cccs4)s3)c(F)cc2n1C1CCCCC1", + "molecularWeight": 396.55600000000027, "SO_mean": 3.337128333, "SO_stdev": 0, "T80_mean": 13.12624433, @@ -10757,9 +10757,9 @@ }, "1:1:83": { "key": "1:1:83", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C26H19NS2", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4cccs4)s3)cc2)cc1", + "molecularWeight": 409.579, "SO_mean": 7.219990049, "SO_stdev": 0, "T80_mean": 27.84452384, @@ -10767,9 +10767,9 @@ }, "1:1:84": { "key": "1:1:84", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C20H21NO2S2", + "smiles": "Cc1ccc(NC(=O)OC(C)(C)C)cc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 371.52700000000004, "SO_mean": 1.974747702, "SO_stdev": 0, "T80_mean": 21.29193851, @@ -10777,9 +10777,9 @@ }, "1:1:85": { "key": "1:1:85", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C20H19NO3S2", + "smiles": "COC(=O)c1ccc(N2CCOCC2)c(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 385.51, "SO_mean": 2.204595581, "SO_stdev": 0, "T80_mean": 44.78806757, @@ -10787,9 +10787,9 @@ }, "1:1:86": { "key": "1:1:86", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C18H16O3S2", + "smiles": "CCOC(=O)COc1ccccc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 344.457, "SO_mean": 2.668417613, "SO_stdev": 0, "T80_mean": 57.06256381, @@ -10797,9 +10797,9 @@ }, "1:1:87": { "key": "1:1:87", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C17H14S2", + "smiles": "C=CCc1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 282.433, "SO_mean": 3.743882127, "SO_stdev": 0, "T80_mean": 63.91902987, @@ -10807,9 +10807,9 @@ }, "1:1:88": { "key": "1:1:88", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C19H17NOS2", + "smiles": "O=Cc1c(-c2ccc(-c3cccs3)s2)cccc1N1CCCC1", + "molecularWeight": 339.4850000000002, "SO_mean": 3.375513469, "SO_stdev": 0, "T80_mean": 13.07547665, @@ -10817,9 +10817,9 @@ }, "1:1:89": { "key": "1:1:89", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C23H28S2", + "smiles": "CCCCCCCCCc1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 368.61100000000005, "SO_mean": 3.328069948, "SO_stdev": 0, "T80_mean": 63.50824798, @@ -10827,9 +10827,9 @@ }, "1:1:90": { "key": "1:1:90", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C18H16O3S2", + "smiles": "CCOc1c(OC)cc(C=O)cc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 344.457, "SO_mean": 2.650672275, "SO_stdev": 0, "T80_mean": 16.74495907, @@ -10837,9 +10837,9 @@ }, "1:1:91": { "key": "1:1:91", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C28H30S2", + "smiles": "CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 430.6820000000001, "SO_mean": 1.548057691, "SO_stdev": 0, "T80_mean": 48.03972441, @@ -10847,9 +10847,9 @@ }, "1:1:92": { "key": "1:1:92", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C20H20O3S2", + "smiles": "COC(=O)c1cc(OCC(C)C)cc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 372.511, "SO_mean": 3.029690867, "SO_stdev": 0, "T80_mean": 18.57484637, @@ -10857,9 +10857,9 @@ }, "1:1:93": { "key": "1:1:93", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C21H15FOS2", + "smiles": "OC(c1ccc(-c2ccc(-c3cccs3)s2)cc1)c1cccc(F)c1", + "molecularWeight": 366.4820000000001, "SO_mean": 3.491630987, "SO_stdev": 0, "T80_mean": 57.42023854, @@ -10867,9 +10867,9 @@ }, "1:1:94": { "key": "1:1:94", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C21H24N2O4S3", + "smiles": "CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 464.6340000000001, "SO_mean": 3.350279942, "SO_stdev": 0, "T80_mean": 60.24597886, @@ -10877,9 +10877,9 @@ }, "1:1:95": { "key": "1:1:95", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C22H15F3OS2", + "smiles": "FC(F)(F)c1ccc(OCc2ccccc2)c(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 416.4890000000001, "SO_mean": 0.830920621, "SO_stdev": 0, "T80_mean": 65.68216706, @@ -10887,9 +10887,9 @@ }, "1:1:96": { "key": "1:1:96", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C22H12O2S2", + "smiles": "O=C1c2ccccc2C(=O)c2cc(-c3ccc(-c4cccs4)s3)ccc21", + "molecularWeight": 372.47, "SO_mean": 6.379155044, "SO_stdev": 0, "T80_mean": -3.374808361, @@ -10897,9 +10897,9 @@ }, "1:1:97": { "key": "1:1:97", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C20H22N2O3S2", + "smiles": "CCCNc1cc(OCCC)c(-c2ccc(-c3cccs3)s2)cc1[N+](=O)[O-]", + "molecularWeight": 402.54100000000005, "SO_mean": 4.700637289, "SO_stdev": 0, "T80_mean": 9.28490247, @@ -10907,9 +10907,9 @@ }, "1:1:98": { "key": "1:1:98", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C15H11NOS2", + "smiles": "NC(=O)c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 285.393, "SO_mean": 4.308883973, "SO_stdev": 0, "T80_mean": 65.1564753, @@ -10917,9 +10917,9 @@ }, "1:1:99": { "key": "1:1:99", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C17H14O3S2", + "smiles": "COc1cc(-c2ccc(-c3cccs3)s2)ccc1CC(=O)O", + "molecularWeight": 330.4300000000001, "SO_mean": 3.475609699, "SO_stdev": 0, "T80_mean": 48.06133012, @@ -10927,9 +10927,9 @@ }, "1:1:100": { "key": "1:1:100", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C33H20OS2", + "smiles": "c1csc(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5Oc5ccccc53)c3ccccc3-4)s2)c1", + "molecularWeight": 496.6560000000002, "SO_mean": 6.197797544, "SO_stdev": 0, "T80_mean": 44.98979883, @@ -10937,9 +10937,9 @@ }, "1:2:0": { "key": "1:2:0", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C8H6SSe", + "smiles": "c1csc(-c2ccc[se]2)c1", + "molecularWeight": 213.16299999999995, "SO_mean": 3.49160785562, "SO_stdev": 1.2486605854980597, "T80_mean": 15.890615132519999, @@ -10947,9 +10947,9 @@ }, "1:2:1": { "key": "1:2:1", - "chemicalFormula": "C26H34S2", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 410.7, + "chemicalFormula": "C18H18N2O3SSe", + "smiles": "CC(C)COc1cc(N)c([N+](=O)[O-])cc1-c1ccc(-c2cccs2)[se]1", + "molecularWeight": 421.38000000000005, "SO_mean": 4.049900942, "SO_stdev": 0, "T80_mean": 14.34286973, @@ -10957,9 +10957,9 @@ }, "1:2:2": { "key": "1:2:2", - "chemicalFormula": "C21H23N3S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 349.5, + "chemicalFormula": "C24H32S2Se", + "smiles": "CCCCCCCCCCCCc1ccsc1-c1ccc(-c2cccs2)[se]1", + "molecularWeight": 463.61400000000003, "SO_mean": 1.971288491, "SO_stdev": 0, "T80_mean": 10.76775048, @@ -10967,9 +10967,9 @@ }, "1:2:3": { "key": "1:2:3", - "chemicalFormula": "C25H25NO3S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 419.5, + "chemicalFormula": "C18H16FNOSSe", + "smiles": "CCCNC(=O)c1cc(F)ccc1-c1ccc(-c2cccs2)[se]1", + "molecularWeight": 392.35699999999997, "SO_mean": 1.455290882, "SO_stdev": 0, "T80_mean": 17.26985401, @@ -10977,9 +10977,9 @@ }, "1:2:4": { "key": "1:2:4", - "chemicalFormula": "C21H17NO2S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 347.4, + "chemicalFormula": "C14H9FSSe", + "smiles": "Fc1cccc(-c2ccc(-c3cccs3)[se]2)c1", + "molecularWeight": 307.251, "SO_mean": 2.784771403, "SO_stdev": 0, "T80_mean": 24.37772971, @@ -10987,9 +10987,9 @@ }, "1:2:5": { "key": "1:2:5", - "chemicalFormula": "C34H22S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 462.59999999999997, + "chemicalFormula": "C13H13N3O2S2Se", + "smiles": "CN(C)S(=O)(=O)n1cnc(-c2ccc(-c3cccs3)[se]2)c1", + "molecularWeight": 386.36, "SO_mean": 3.059081567, "SO_stdev": 0, "T80_mean": 33.25942501, @@ -10997,9 +10997,9 @@ }, "1:2:6": { "key": "1:2:6", - "chemicalFormula": "C30H24O2S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 448.59999999999997, + "chemicalFormula": "C20H13NO3SSe", + "smiles": "O=[N+]([O-])c1ccc(Oc2ccccc2-c2ccc(-c3cccs3)[se]2)cc1", + "molecularWeight": 426.355, "SO_mean": 2.572269553, "SO_stdev": 0, "T80_mean": 10.31305066, @@ -11007,9 +11007,9 @@ }, "1:2:7": { "key": "1:2:7", - "chemicalFormula": "C21H17NOS2", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 363.5, + "chemicalFormula": "C19H21N3SSe", + "smiles": "Cc1cc(N2CCN(C)CC2)ncc1-c1ccc(-c2cccs2)[se]1", + "molecularWeight": 402.425, "SO_mean": 2.879886464, "SO_stdev": 0, "T80_mean": 4.645926205, @@ -11017,9 +11017,9 @@ }, "1:2:8": { "key": "1:2:8", - "chemicalFormula": "C22H21NO2S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 375.5, + "chemicalFormula": "C16H12N2O4SSe", + "smiles": "COC(=O)c1cc(-c2ccc(-c3cccs3)[se]2)c(N)c([N+](=O)[O-])c1", + "molecularWeight": 407.30900000000014, "SO_mean": 2.030361895, "SO_stdev": 0, "T80_mean": 3.429797104, @@ -11027,9 +11027,9 @@ }, "1:2:9": { "key": "1:2:9", - "chemicalFormula": "C28H29NO4S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 475.59999999999997, + "chemicalFormula": "C26H19FS2Se", + "smiles": "Cc1ccc(-c2ccc(-c3cccs3)[se]2)cc1Cc1ccc(-c2ccc(F)cc2)s1", + "molecularWeight": 493.5300000000002, "SO_mean": 4.706986296, "SO_stdev": 0, "T80_mean": 38.98400273, @@ -11037,9 +11037,9 @@ }, "1:2:10": { "key": "1:2:10", - "chemicalFormula": "C30H32S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 424.59999999999997, + "chemicalFormula": "C15H8N2O6SSe", + "smiles": "O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-c1ccc(-c2cccs2)[se]1", + "molecularWeight": 423.264, "SO_mean": 2.229728834, "SO_stdev": 0, "T80_mean": 7.392385428, @@ -11047,9 +11047,9 @@ }, "1:2:11": { "key": "1:2:11", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C17H11NS3Se", + "smiles": "S=c1[nH]c(-c2ccc(-c3ccc(-c4cccs4)[se]3)cc2)cs1", + "molecularWeight": 404.44300000000004, "SO_mean": 6.41939428, "SO_stdev": 0, "T80_mean": 14.98087643, @@ -11057,9 +11057,9 @@ }, "1:2:12": { "key": "1:2:12", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C28H22O2SSe", + "smiles": "c1ccc(COc2cc(OCc3ccccc3)cc(-c3ccc(-c4cccs4)[se]3)c2)cc1", + "molecularWeight": 501.50900000000007, "SO_mean": 3.081147583, "SO_stdev": 0, "T80_mean": 1.391141818, @@ -11067,9 +11067,9 @@ }, "1:2:13": { "key": "1:2:13", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C16H10N2OSSe", + "smiles": "O=c1[nH]cnc2cc(-c3ccc(-c4cccs4)[se]3)ccc12", + "molecularWeight": 357.29600000000005, "SO_mean": 4.281037939, "SO_stdev": 0, "T80_mean": 6.253558415, @@ -11077,9 +11077,9 @@ }, "1:2:14": { "key": "1:2:14", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C17H14O3SSe", + "smiles": "COC(=O)c1ccc(OC)c(-c2ccc(-c3cccs3)[se]2)c1", + "molecularWeight": 377.323, "SO_mean": 3.079287973, "SO_stdev": 0, "T80_mean": 7.437508941, @@ -11087,9 +11087,9 @@ }, "1:2:15": { "key": "1:2:15", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C20H17NO2SSe", + "smiles": "CCOC(=O)Cn1ccc2cc(-c3ccc(-c4cccs4)[se]3)ccc21", + "molecularWeight": 414.38800000000003, "SO_mean": 3.418547966, "SO_stdev": 0, "T80_mean": -1.092667336, @@ -11097,9 +11097,9 @@ }, "1:2:16": { "key": "1:2:16", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C17H16SSe", + "smiles": "Cc1cc(C)c(-c2ccc(-c3cccs3)[se]2)cc1C", + "molecularWeight": 331.34200000000004, "SO_mean": 2.030196029, "SO_stdev": 0, "T80_mean": 10.83575033, @@ -11107,9 +11107,9 @@ }, "1:2:17": { "key": "1:2:17", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C22H13NO5S2Se", + "smiles": "Nc1c(S(=O)(=O)O)cc(-c2ccc(-c3cccs3)[se]2)c2c1C(=O)c1ccccc1C2=O", + "molecularWeight": 514.4420000000001, "SO_mean": 3.440253293, "SO_stdev": 0, "T80_mean": 6.026114623, @@ -11117,9 +11117,9 @@ }, "1:2:18": { "key": "1:2:18", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C23H23NO3SSe", + "smiles": "CC(C)(C)OC(=O)CN1C(=O)CCc2cc(-c3ccc(-c4cccs4)[se]3)ccc21", + "molecularWeight": 472.468, "SO_mean": 4.555466072, "SO_stdev": 0, "T80_mean": 18.46673525, @@ -11127,9 +11127,9 @@ }, "1:2:19": { "key": "1:2:19", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C16H16N2O2S3Se", + "smiles": "O=S(=O)(c1ccc(-c2ccc(-c3cccs3)[se]2)s1)N1CCNCC1", + "molecularWeight": 443.47700000000015, "SO_mean": 4.520594338, "SO_stdev": 0, "T80_mean": 17.88728787, @@ -11137,9 +11137,9 @@ }, "1:2:20": { "key": "1:2:20", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C21H20N2O3SSe", + "smiles": "O=C(NC1CCCCC1)c1ccc(-c2ccc(-c3cccs3)[se]2)c([N+](=O)[O-])c1", + "molecularWeight": 459.4290000000001, "SO_mean": 3.256358226, "SO_stdev": 0, "T80_mean": 8.49360258, @@ -11147,9 +11147,9 @@ }, "1:2:21": { "key": "1:2:21", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C30H29FN4O2SSe", + "smiles": "COc1cc2c(Nc3ccc(-c4ccc(-c5cccs5)[se]4)cc3F)ncnc2cc1OCC1CCN(C)CC1", + "molecularWeight": 607.6129999999998, "SO_mean": 4.420030711, "SO_stdev": 0, "T80_mean": 16.55879141, @@ -11157,9 +11157,9 @@ }, "1:2:22": { "key": "1:2:22", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C22H18N2O3SSe", + "smiles": "COc1ccc(CNc2ccc([N+](=O)[O-])cc2-c2ccc(-c3cccs3)[se]2)cc1", + "molecularWeight": 469.42400000000004, "SO_mean": 3.070452908, "SO_stdev": 0, "T80_mean": 7.940787814, @@ -11167,9 +11167,9 @@ }, "1:2:23": { "key": "1:2:23", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C19H15NO2SSe", + "smiles": "CCOC(=O)c1[nH]c2ccccc2c1-c1ccc(-c2cccs2)[se]1", + "molecularWeight": 400.361, "SO_mean": 2.847317117, "SO_stdev": 0, "T80_mean": -6.838473734, @@ -11177,9 +11177,9 @@ }, "1:2:24": { "key": "1:2:24", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C21H14FNOSSe", + "smiles": "O=C(Nc1ccccc1)c1cc(F)ccc1-c1ccc(-c2cccs2)[se]1", + "molecularWeight": 426.374, "SO_mean": 1.868191607, "SO_stdev": 0, "T80_mean": 12.27534383, @@ -11187,9 +11187,9 @@ }, "1:2:25": { "key": "1:2:25", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C19H15NOS2Se", + "smiles": "COc1ccc(-c2csc(C)n2)cc1-c1ccc(-c2cccs2)[se]1", + "molecularWeight": 416.429, "SO_mean": 3.172328279, "SO_stdev": 0, "T80_mean": -0.764450709, @@ -11197,9 +11197,9 @@ }, "1:2:26": { "key": "1:2:26", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C22H13N3O3SSe", + "smiles": "O=[N+]([O-])c1cccc(-c2nc(-c3ccc(-c4ccc(-c5cccs5)[se]4)cc3)no2)c1", + "molecularWeight": 478.391, "SO_mean": 4.873360734, "SO_stdev": 0, "T80_mean": 4.112596519, @@ -11207,9 +11207,9 @@ }, "1:2:27": { "key": "1:2:27", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C32H20SSe", + "smiles": "c1csc(-c2ccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)[se]2)c1", + "molecularWeight": 515.5390000000001, "SO_mean": 3.666953577, "SO_stdev": 0, "T80_mean": 22.83558837, @@ -11217,9 +11217,9 @@ }, "1:2:28": { "key": "1:2:28", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C23H15NO2SSe", + "smiles": "Cc1cc(-c2ccc(-c3cccs3)[se]2)c2c(c1N)C(=O)c1ccccc1C2=O", + "molecularWeight": 448.40500000000026, "SO_mean": 3.324224527, "SO_stdev": 0, "T80_mean": 14.76829377, @@ -11227,9 +11227,9 @@ }, "1:2:29": { "key": "1:2:29", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C13H10S2Se", + "smiles": "Cc1ccc(-c2ccc(-c3cccs3)[se]2)s1", + "molecularWeight": 309.317, "SO_mean": 5.032519933, "SO_stdev": 0, "T80_mean": 67.62699154, @@ -11237,9 +11237,9 @@ }, "1:2:30": { "key": "1:2:30", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C23H20O2SSe", + "smiles": "c1ccc(COCCOc2ccccc2-c2ccc(-c3cccs3)[se]2)cc1", + "molecularWeight": 439.43800000000005, "SO_mean": 2.600620741, "SO_stdev": 0, "T80_mean": 7.92857071, @@ -11247,9 +11247,9 @@ }, "1:2:31": { "key": "1:2:31", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C30H22N2SSe", + "smiles": "c1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(-c3ccc(-c4cccs4)[se]3)c2)cc1", + "molecularWeight": 521.5470000000001, "SO_mean": 3.125666753, "SO_stdev": 0, "T80_mean": 27.79400074, @@ -11257,9 +11257,9 @@ }, "1:2:32": { "key": "1:2:32", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C17H12N2SSe", + "smiles": "Nc1ccc2cccc(-c3ccc(-c4cccs4)[se]3)c2n1", + "molecularWeight": 355.324, "SO_mean": 4.225590753, "SO_stdev": 0, "T80_mean": 8.415264268, @@ -11267,9 +11267,9 @@ }, "1:2:33": { "key": "1:2:33", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C22H23NO4SSe", + "smiles": "CC(C)(C)OC(=O)NC(Cc1ccc(-c2ccc(-c3cccs3)[se]2)cc1)C(=O)O", + "molecularWeight": 476.456, "SO_mean": 3.250171572, "SO_stdev": 0, "T80_mean": 24.06361905, @@ -11277,9 +11277,9 @@ }, "1:2:34": { "key": "1:2:34", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C28H18SSe", + "smiles": "c1ccc(-c2c3ccccc3c(-c3ccc(-c4cccs4)[se]3)c3ccccc23)cc1", + "molecularWeight": 465.47900000000004, "SO_mean": 3.124322225, "SO_stdev": 0, "T80_mean": 1.490599383, @@ -11287,9 +11287,9 @@ }, "1:2:35": { "key": "1:2:35", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C20H14O2S2Se", + "smiles": "O=S(=O)(c1ccccc1)c1ccc(-c2ccc(-c3cccs3)[se]2)cc1", + "molecularWeight": 429.424, "SO_mean": 5.087794178, "SO_stdev": 0, "T80_mean": 43.43739075, @@ -11297,9 +11297,9 @@ }, "1:2:36": { "key": "1:2:36", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C19H18F3NO3S2Se", + "smiles": "CCN(CC)S(=O)(=O)c1ccc(OC(F)(F)F)cc1-c1ccc(-c2cccs2)[se]1", + "molecularWeight": 508.4450000000001, "SO_mean": 1.400792582, "SO_stdev": 0, "T80_mean": 27.60236837, @@ -11307,9 +11307,9 @@ }, "1:2:37": { "key": "1:2:37", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C16H11FO3SSe", + "smiles": "O=C(O)COc1cc(F)ccc1-c1ccc(-c2cccs2)[se]1", + "molecularWeight": 381.286, "SO_mean": 2.57117233, "SO_stdev": 0, "T80_mean": 12.6046771, @@ -11317,9 +11317,9 @@ }, "1:2:38": { "key": "1:2:38", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C22H21NO3SSe", + "smiles": "COc1ccc2c(c1)c(-c1ccc(-c3cccs3)[se]1)cn2C(=O)OC(C)(C)C", + "molecularWeight": 458.4410000000002, "SO_mean": 3.083223135, "SO_stdev": 0, "T80_mean": -1.704169635, @@ -11327,9 +11327,9 @@ }, "1:2:39": { "key": "1:2:39", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C15H9FN2SSe", + "smiles": "N#Cc1ccc(-c2ccc(-c3cccs3)[se]2)c(F)c1N", + "molecularWeight": 347.27600000000007, "SO_mean": 4.195954233, "SO_stdev": 0, "T80_mean": 9.060852184, @@ -11337,9 +11337,9 @@ }, "1:2:40": { "key": "1:2:40", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C18H12SSe", + "smiles": "c1csc(-c2ccc(-c3ccc4ccccc4c3)[se]2)c1", + "molecularWeight": 339.321, "SO_mean": 4.206108338, "SO_stdev": 0, "T80_mean": 6.958879681, @@ -11347,9 +11347,9 @@ }, "1:2:41": { "key": "1:2:41", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C14H11N3O2SSe", + "smiles": "COC(=O)c1nc(-c2ccc(-c3cccs3)[se]2)cnc1N", + "molecularWeight": 364.28800000000007, "SO_mean": 5.347356779, "SO_stdev": 0, "T80_mean": 29.90292543, @@ -11357,9 +11357,9 @@ }, "1:2:42": { "key": "1:2:42", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C18H16N2O2SSe", + "smiles": "O=[N+]([O-])c1ccc(N2CCCC2)c(-c2ccc(-c3cccs3)[se]2)c1", + "molecularWeight": 403.36499999999995, "SO_mean": 3.668907613, "SO_stdev": 0, "T80_mean": 1.35611383, @@ -11367,9 +11367,9 @@ }, "1:2:43": { "key": "1:2:43", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C16H14N2S2Se", + "smiles": "CNC(=S)Nc1ccccc1-c1ccc(-c2cccs2)[se]1", + "molecularWeight": 377.39599999999996, "SO_mean": 2.511951197, "SO_stdev": 0, "T80_mean": 2.592909338, @@ -11377,9 +11377,9 @@ }, "1:2:44": { "key": "1:2:44", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C14H10N4SSe", + "smiles": "Cc1cc(-c2ccc(-c3cccs3)[se]2)c2nnnn2c1", + "molecularWeight": 345.28900000000004, "SO_mean": 4.679540286, "SO_stdev": 0, "T80_mean": 55.33894686, @@ -11387,9 +11387,9 @@ }, "1:2:45": { "key": "1:2:45", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C22H14SSe", + "smiles": "c1csc(-c2ccc(-c3ccc4cc5ccccc5cc4c3)[se]2)c1", + "molecularWeight": 389.38100000000003, "SO_mean": 6.745595532, "SO_stdev": 0, "T80_mean": 8.26004486, @@ -11397,9 +11397,9 @@ }, "1:2:46": { "key": "1:2:46", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C32H24SSeSi", + "smiles": "c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3ccc(-c4cccs4)[se]3)c2)cc1", + "molecularWeight": 547.6570000000002, "SO_mean": 3.321348707, "SO_stdev": 0, "T80_mean": 30.58372593, @@ -11407,9 +11407,9 @@ }, "1:2:47": { "key": "1:2:47", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C12H8OSSe", + "smiles": "c1coc(-c2ccc(-c3cccs3)[se]2)c1", + "molecularWeight": 279.222, "SO_mean": 4.310133554, "SO_stdev": 0, "T80_mean": 65.73977213, @@ -11417,9 +11417,9 @@ }, "1:2:48": { "key": "1:2:48", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C13H11N3SSe", + "smiles": "Nc1cnc(-c2ccc(-c3cccs3)[se]2)cc1N", + "molecularWeight": 320.27900000000005, "SO_mean": 4.808237304, "SO_stdev": 0, "T80_mean": 32.11262208, @@ -11427,9 +11427,9 @@ }, "1:2:49": { "key": "1:2:49", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C19H20N2O2S2Se", + "smiles": "CN1CCN(S(=O)(=O)c2ccc(-c3ccc(-c4cccs4)[se]3)cc2)CC1", + "molecularWeight": 451.4750000000001, "SO_mean": 4.628941045, "SO_stdev": 0, "T80_mean": 21.4931537, @@ -11437,9 +11437,9 @@ }, "1:2:50": { "key": "1:2:50", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C13H11N3SSe", + "smiles": "Cc1nc(N)ncc1-c1ccc(-c2cccs2)[se]1", + "molecularWeight": 320.279, "SO_mean": 2.410871622, "SO_stdev": 0, "T80_mean": 2.145531069, @@ -11447,9 +11447,9 @@ }, "1:2:51": { "key": "1:2:51", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C15H8F4OSSe", + "smiles": "Fc1cc(-c2ccc(-c3cccs3)[se]2)ccc1OC(F)(F)F", + "molecularWeight": 391.24700000000007, "SO_mean": 3.044147942, "SO_stdev": 0, "T80_mean": 22.43954363, @@ -11457,9 +11457,9 @@ }, "1:2:52": { "key": "1:2:52", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C21H15FO2SSe", + "smiles": "Oc1c(-c2ccc(-c3cccs3)[se]2)ccc(OCc2ccccc2)c1F", + "molecularWeight": 429.37400000000014, "SO_mean": 1.964242814, "SO_stdev": 0, "T80_mean": 11.02439796, @@ -11467,9 +11467,9 @@ }, "1:2:53": { "key": "1:2:53", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C17H15NO2S2Se", + "smiles": "O=S(=O)(c1cccc(-c2ccc(-c3cccs3)[se]2)c1)N1CCC1", + "molecularWeight": 408.4060000000001, "SO_mean": 3.609330403, "SO_stdev": 0, "T80_mean": 20.82734328, @@ -11477,9 +11477,9 @@ }, "1:2:54": { "key": "1:2:54", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C18H15N3OSSe", + "smiles": "NCc1nc(Cc2ccccc2-c2ccc(-c3cccs3)[se]2)no1", + "molecularWeight": 400.365, "SO_mean": 1.092420362, "SO_stdev": 0, "T80_mean": 43.15381734, @@ -11487,9 +11487,9 @@ }, "1:2:55": { "key": "1:2:55", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C16H8F3NSSe", + "smiles": "N#Cc1ccc(C(F)(F)F)cc1-c1ccc(-c2cccs2)[se]1", + "molecularWeight": 382.268, "SO_mean": 2.657641976, "SO_stdev": 0, "T80_mean": -0.810612902, @@ -11497,9 +11497,9 @@ }, "1:2:56": { "key": "1:2:56", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C15H10N2SSe", + "smiles": "N#Cc1cc(N)ccc1-c1ccc(-c2cccs2)[se]1", + "molecularWeight": 329.286, "SO_mean": 3.039073592, "SO_stdev": 0, "T80_mean": 1.728763778, @@ -11507,9 +11507,9 @@ }, "1:2:57": { "key": "1:2:57", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C15H8F3NO2SSe", + "smiles": "O=[N+]([O-])c1cc(-c2ccc(-c3cccs3)[se]2)cc(C(F)(F)F)c1", + "molecularWeight": 402.255, "SO_mean": 3.555112538, "SO_stdev": 0, "T80_mean": 3.754357762, @@ -11517,9 +11517,9 @@ }, "1:2:58": { "key": "1:2:58", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C17H10N2O2SSe", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(-c3cccs3)[se]2)c2cccnc12", + "molecularWeight": 385.30600000000004, "SO_mean": 2.101695235, "SO_stdev": 0, "T80_mean": 4.746308193, @@ -11527,9 +11527,9 @@ }, "1:2:59": { "key": "1:2:59", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C17H16O2S2Se", + "smiles": "CCCS(=O)(=O)c1cccc(-c2ccc(-c3cccs3)[se]2)c1", + "molecularWeight": 395.407, "SO_mean": 3.571748872, "SO_stdev": 0, "T80_mean": 18.70726302, @@ -11537,9 +11537,9 @@ }, "1:2:60": { "key": "1:2:60", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C13H5F4NSSe", + "smiles": "Fc1nc(F)c(F)c(-c2ccc(-c3cccs3)[se]2)c1F", + "molecularWeight": 362.20900000000006, "SO_mean": 4.04210583, "SO_stdev": 0, "T80_mean": 23.45626453, @@ -11547,9 +11547,9 @@ }, "1:2:61": { "key": "1:2:61", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C16H14N2O2SSe", + "smiles": "COC(=O)c1cc(-c2ccc(-c3cccs3)[se]2)cc(N)c1N", + "molecularWeight": 377.3270000000001, "SO_mean": 4.336155639, "SO_stdev": 0, "T80_mean": 8.567165723, @@ -11557,9 +11557,9 @@ }, "1:2:62": { "key": "1:2:62", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C22H25N3O4SSe", + "smiles": "CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2ccc(-c3cccs3)[se]2)cn1", + "molecularWeight": 506.4860000000001, "SO_mean": 3.800818989, "SO_stdev": 0, "T80_mean": 1.276079018, @@ -11567,9 +11567,9 @@ }, "1:2:63": { "key": "1:2:63", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C22H14FNSSe", + "smiles": "Fc1ccccc1-c1cc2cc(-c3ccc(-c4cccs4)[se]3)ccc2[nH]1", + "molecularWeight": 422.38599999999997, "SO_mean": 5.402863427, "SO_stdev": 0, "T80_mean": 23.23767781, @@ -11577,9 +11577,9 @@ }, "1:2:64": { "key": "1:2:64", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C24H24OSSe", + "smiles": "Oc1ccc(-c2ccc(-c3cccs3)[se]2)cc1C12CC3CC(CC(C3)C1)C2", + "molecularWeight": 439.4820000000003, "SO_mean": 3.68747371, "SO_stdev": 0, "T80_mean": 10.85412146, @@ -11587,9 +11587,9 @@ }, "1:2:65": { "key": "1:2:65", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C18H12N2OSSe", + "smiles": "c1cncc(Oc2ccc(-c3ccc(-c4cccs4)[se]3)cn2)c1", + "molecularWeight": 383.334, "SO_mean": 3.248450455, "SO_stdev": 0, "T80_mean": 9.00316897, @@ -11597,9 +11597,9 @@ }, "1:2:66": { "key": "1:2:66", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C17H11FO2SSe", + "smiles": "O=C(O)C=Cc1ccc(-c2ccc(-c3cccs3)[se]2)c(F)c1", + "molecularWeight": 377.298, "SO_mean": 4.715187887, "SO_stdev": 0, "T80_mean": 12.317592, @@ -11607,9 +11607,9 @@ }, "1:2:67": { "key": "1:2:67", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C19H21NO2S2Se", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(-c2ccc(-c3cccs3)[se]2)c1", + "molecularWeight": 438.476, "SO_mean": 2.850715033, "SO_stdev": 0, "T80_mean": 4.004627959, @@ -11617,9 +11617,9 @@ }, "1:2:68": { "key": "1:2:68", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C21H12F3NO3SSe", + "smiles": "O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2ccc(-c3cccs3)[se]2)cc1", + "molecularWeight": 494.3520000000001, "SO_mean": 3.794877719, "SO_stdev": 0, "T80_mean": 3.187111769, @@ -11627,9 +11627,9 @@ }, "1:2:69": { "key": "1:2:69", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C12H6N2S2Se", + "smiles": "N#Cc1csc(-c2ccc(-c3cccs3)[se]2)n1", + "molecularWeight": 321.288, "SO_mean": 4.477075537, "SO_stdev": 0, "T80_mean": 50.57602804, @@ -11637,9 +11637,9 @@ }, "1:2:70": { "key": "1:2:70", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C21H23NO2SSe", + "smiles": "CC(NC(=O)OC(C)(C)C)c1ccc(-c2ccc(-c3cccs3)[se]2)cc1", + "molecularWeight": 432.447, "SO_mean": 3.30827189, "SO_stdev": 0, "T80_mean": 23.82752647, @@ -11647,9 +11647,9 @@ }, "1:2:71": { "key": "1:2:71", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C21H19NO2SSe", + "smiles": "CC(C)(C)OC(=O)n1ccc2ccc(-c3ccc(-c4cccs4)[se]3)cc21", + "molecularWeight": 428.415, "SO_mean": 4.441702733, "SO_stdev": 0, "T80_mean": 13.02736775, @@ -11657,9 +11657,9 @@ }, "1:2:72": { "key": "1:2:72", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C19H13NO2S2Se", + "smiles": "O=C(O)c1csc(Cc2ccccc2-c2ccc(-c3cccs3)[se]2)n1", + "molecularWeight": 430.41200000000003, "SO_mean": 1.12453818, "SO_stdev": 0, "T80_mean": 22.85223768, @@ -11667,9 +11667,9 @@ }, "1:2:73": { "key": "1:2:73", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C20H24S2Se", + "smiles": "CCCCCCCCc1ccsc1-c1ccc(-c2cccs2)[se]1", + "molecularWeight": 407.50600000000003, "SO_mean": 2.169911679, "SO_stdev": 0, "T80_mean": 11.74130072, @@ -11677,9 +11677,9 @@ }, "1:2:74": { "key": "1:2:74", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C26H27NO4SSe", + "smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(-c3ccc(-c4cccs4)[se]3)ccc1O2", + "molecularWeight": 528.532, "SO_mean": 3.844669187, "SO_stdev": 0, "T80_mean": 1.938497055, @@ -11687,9 +11687,9 @@ }, "1:2:75": { "key": "1:2:75", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C17H17NO3S2Se", + "smiles": "CCNS(=O)(=O)c1cc(-c2ccc(-c3cccs3)[se]2)ccc1OC", + "molecularWeight": 426.42100000000005, "SO_mean": 3.600319418, "SO_stdev": 0, "T80_mean": 2.950648878, @@ -11697,9 +11697,9 @@ }, "1:2:76": { "key": "1:2:76", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C19H20S2Se", + "smiles": "CCCCSCc1ccccc1-c1ccc(-c2cccs2)[se]1", + "molecularWeight": 391.46299999999997, "SO_mean": 1.137085385, "SO_stdev": 0, "T80_mean": 37.27953412, @@ -11707,9 +11707,9 @@ }, "1:2:77": { "key": "1:2:77", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C27H22N2O3SSe", + "smiles": "Cc1noc(-c2ccc(-c3ccc(-c4cccs4)[se]3)cc2)c1NC(=O)OC(C)c1ccccc1", + "molecularWeight": 533.5110000000002, "SO_mean": 6.049221128, "SO_stdev": 0, "T80_mean": 29.28054898, @@ -11717,9 +11717,9 @@ }, "1:2:78": { "key": "1:2:78", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C11H9N3SSe", + "smiles": "Nc1cc(-c2ccc(-c3cccs3)[se]2)[nH]n1", + "molecularWeight": 294.241, "SO_mean": 2.735735773, "SO_stdev": 0, "T80_mean": 4.718687412, @@ -11727,9 +11727,9 @@ }, "1:2:79": { "key": "1:2:79", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C32H40SSe", + "smiles": "c1csc(-c2ccc(-c3c(C4CCCCC4)cc(C4CCCCC4)cc3C3CCCCC3)[se]2)c1", + "molecularWeight": 535.6990000000004, "SO_mean": 1.112507275, "SO_stdev": 0, "T80_mean": 28.44197153, @@ -11737,9 +11737,9 @@ }, "1:2:80": { "key": "1:2:80", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C19H20N2O2S2Se", + "smiles": "CC(C)(C)OC(=O)N1CCc2nc(-c3ccc(-c4cccs4)[se]3)sc2C1", + "molecularWeight": 451.475, "SO_mean": 5.001600691, "SO_stdev": 0, "T80_mean": 59.63424103, @@ -11747,9 +11747,9 @@ }, "1:2:81": { "key": "1:2:81", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C14H10O2SSe", + "smiles": "Oc1ccc(O)c(-c2ccc(-c3cccs3)[se]2)c1", + "molecularWeight": 321.259, "SO_mean": 2.190687471, "SO_stdev": 0, "T80_mean": -0.696595939, @@ -11757,9 +11757,9 @@ }, "1:2:82": { "key": "1:2:82", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C22H21FN2SSe", + "smiles": "Cc1nc2cc(-c3ccc(-c4cccs4)[se]3)c(F)cc2n1C1CCCCC1", + "molecularWeight": 443.44900000000024, "SO_mean": 3.4778546, "SO_stdev": 0, "T80_mean": -1.198824078, @@ -11767,9 +11767,9 @@ }, "1:2:83": { "key": "1:2:83", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C26H19NSSe", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4cccs4)[se]3)cc2)cc1", + "molecularWeight": 456.472, "SO_mean": 6.947945785, "SO_stdev": 0, "T80_mean": 15.17611357, @@ -11777,9 +11777,9 @@ }, "1:2:84": { "key": "1:2:84", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C20H21NO2SSe", + "smiles": "Cc1ccc(NC(=O)OC(C)(C)C)cc1-c1ccc(-c2cccs2)[se]1", + "molecularWeight": 418.42, "SO_mean": 1.953539217, "SO_stdev": 0, "T80_mean": 2.697786511, @@ -11787,9 +11787,9 @@ }, "1:2:85": { "key": "1:2:85", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C20H19NO3SSe", + "smiles": "COC(=O)c1ccc(N2CCOCC2)c(-c2ccc(-c3cccs3)[se]2)c1", + "molecularWeight": 432.40299999999996, "SO_mean": 2.877471381, "SO_stdev": 0, "T80_mean": -0.361573314, @@ -11797,9 +11797,9 @@ }, "1:2:86": { "key": "1:2:86", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C18H16O3SSe", + "smiles": "CCOC(=O)COc1ccccc1-c1ccc(-c2cccs2)[se]1", + "molecularWeight": 391.34999999999997, "SO_mean": 3.479006475, "SO_stdev": 0, "T80_mean": 20.70662342, @@ -11807,9 +11807,9 @@ }, "1:2:87": { "key": "1:2:87", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C17H14SSe", + "smiles": "C=CCc1ccc(-c2ccc(-c3cccs3)[se]2)cc1", + "molecularWeight": 329.32599999999996, "SO_mean": 3.358561888, "SO_stdev": 0, "T80_mean": 27.77881997, @@ -11817,9 +11817,9 @@ }, "1:2:88": { "key": "1:2:88", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C19H17NOSSe", + "smiles": "O=Cc1c(-c2ccc(-c3cccs3)[se]2)cccc1N1CCCC1", + "molecularWeight": 386.3780000000002, "SO_mean": 3.670146987, "SO_stdev": 0, "T80_mean": 3.288462043, @@ -11827,9 +11827,9 @@ }, "1:2:89": { "key": "1:2:89", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C23H28SSe", + "smiles": "CCCCCCCCCc1ccc(-c2ccc(-c3cccs3)[se]2)cc1", + "molecularWeight": 415.504, "SO_mean": 3.029843592, "SO_stdev": 0, "T80_mean": 27.8359361, @@ -11837,9 +11837,9 @@ }, "1:2:90": { "key": "1:2:90", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C18H16O3SSe", + "smiles": "CCOc1c(OC)cc(C=O)cc1-c1ccc(-c2cccs2)[se]1", + "molecularWeight": 391.34999999999997, "SO_mean": 2.258559533, "SO_stdev": 0, "T80_mean": 1.590154601, @@ -11847,9 +11847,9 @@ }, "1:2:91": { "key": "1:2:91", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C28H30SSe", + "smiles": "CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2ccc(-c3cccs3)[se]2)cc1", + "molecularWeight": 477.57500000000005, "SO_mean": 1.740947653, "SO_stdev": 0, "T80_mean": 23.66274267, @@ -11857,9 +11857,9 @@ }, "1:2:92": { "key": "1:2:92", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C20H20O3SSe", + "smiles": "COC(=O)c1cc(OCC(C)C)cc(-c2ccc(-c3cccs3)[se]2)c1", + "molecularWeight": 419.404, "SO_mean": 2.728050358, "SO_stdev": 0, "T80_mean": -0.922485928, @@ -11867,9 +11867,9 @@ }, "1:2:93": { "key": "1:2:93", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C21H15FOSSe", + "smiles": "OC(c1ccc(-c2ccc(-c3cccs3)[se]2)cc1)c1cccc(F)c1", + "molecularWeight": 413.37500000000006, "SO_mean": 3.61067866, "SO_stdev": 0, "T80_mean": 22.5559961, @@ -11877,9 +11877,9 @@ }, "1:2:94": { "key": "1:2:94", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C21H24N2O4S2Se", + "smiles": "CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2ccc(-c3cccs3)[se]2)cc1", + "molecularWeight": 511.5270000000001, "SO_mean": 4.237946333, "SO_stdev": 0, "T80_mean": 29.06761479, @@ -11887,9 +11887,9 @@ }, "1:2:95": { "key": "1:2:95", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C22H15F3OSSe", + "smiles": "FC(F)(F)c1ccc(OCc2ccccc2)c(-c2ccc(-c3cccs3)[se]2)c1", + "molecularWeight": 463.38200000000006, "SO_mean": 2.853602751, "SO_stdev": 0, "T80_mean": 3.17138528, @@ -11897,9 +11897,9 @@ }, "1:2:96": { "key": "1:2:96", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C22H12O2SSe", + "smiles": "O=C1c2ccccc2C(=O)c2cc(-c3ccc(-c4cccs4)[se]3)ccc21", + "molecularWeight": 419.363, "SO_mean": 6.240432527, "SO_stdev": 0, "T80_mean": 1.108474265, @@ -11907,9 +11907,9 @@ }, "1:2:97": { "key": "1:2:97", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C20H22N2O3SSe", + "smiles": "CCCNc1cc(OCCC)c(-c2ccc(-c3cccs3)[se]2)cc1[N+](=O)[O-]", + "molecularWeight": 449.434, "SO_mean": 5.06700242, "SO_stdev": 0, "T80_mean": 17.72064358, @@ -11917,9 +11917,9 @@ }, "1:2:98": { "key": "1:2:98", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C15H11NOSSe", + "smiles": "NC(=O)c1ccc(-c2ccc(-c3cccs3)[se]2)cc1", + "molecularWeight": 332.286, "SO_mean": 3.779131081, "SO_stdev": 0, "T80_mean": 34.59888229, @@ -11927,9 +11927,9 @@ }, "1:2:99": { "key": "1:2:99", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C17H14O3SSe", + "smiles": "COc1cc(-c2ccc(-c3cccs3)[se]2)ccc1CC(=O)O", + "molecularWeight": 377.32300000000015, "SO_mean": 3.022461919, "SO_stdev": 0, "T80_mean": 13.71939685, @@ -11937,9 +11937,9 @@ }, "1:2:100": { "key": "1:2:100", - "chemicalFormula": "C10H7S", - "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 159.2, + "chemicalFormula": "C33H20OSSe", + "smiles": "c1csc(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5Oc5ccccc53)c3ccccc3-4)[se]2)c1", + "molecularWeight": 543.5490000000002, "SO_mean": 5.718683734, "SO_stdev": 0, "T80_mean": 28.66241288, @@ -11947,9 +11947,9 @@ }, "1:3:0": { "key": "1:3:0", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C10H6S3", + "smiles": "c1csc(-c2cc3sccc3s2)c1", + "molecularWeight": 222.359, "SO_mean": 5.41275096841, "SO_stdev": 1.7535834851213814, "T80_mean": 15.94678808742, @@ -11957,9 +11957,9 @@ }, "1:3:1": { "key": "1:3:1", - "chemicalFormula": "C24H32S3", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 416.7, + "chemicalFormula": "C20H18N2O3S3", + "smiles": "CC(C)COc1cc(N)c([N+](=O)[O-])cc1-c1cc2sc(-c3cccs3)cc2s1", + "molecularWeight": 430.5760000000001, "SO_mean": 6.2961128, "SO_stdev": 0, "T80_mean": 4.869534918, @@ -11967,9 +11967,9 @@ }, "1:3:2": { "key": "1:3:2", - "chemicalFormula": "C19H21N3S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 355.5, + "chemicalFormula": "C26H32S4", + "smiles": "CCCCCCCCCCCCc1ccsc1-c1cc2sc(-c3cccs3)cc2s1", + "molecularWeight": 472.8100000000001, "SO_mean": 3.393407631, "SO_stdev": 0, "T80_mean": 12.89819438, @@ -11977,9 +11977,9 @@ }, "1:3:3": { "key": "1:3:3", - "chemicalFormula": "C23H23NO3S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 425.5, + "chemicalFormula": "C20H16FNOS3", + "smiles": "CCCNC(=O)c1cc(F)ccc1-c1cc2sc(-c3cccs3)cc2s1", + "molecularWeight": 401.55300000000005, "SO_mean": 3.146858202, "SO_stdev": 0, "T80_mean": 21.10886982, @@ -11987,9 +11987,9 @@ }, "1:3:4": { "key": "1:3:4", - "chemicalFormula": "C19H15NO2S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 353.4, + "chemicalFormula": "C16H9FS3", + "smiles": "Fc1cccc(-c2cc3sc(-c4cccs4)cc3s2)c1", + "molecularWeight": 316.447, "SO_mean": 4.556266271, "SO_stdev": 0, "T80_mean": 29.56204252, @@ -11997,9 +11997,9 @@ }, "1:3:5": { "key": "1:3:5", - "chemicalFormula": "C32H20S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 468.59999999999997, + "chemicalFormula": "C15H13N3O2S4", + "smiles": "CN(C)S(=O)(=O)n1cnc(-c2cc3sc(-c4cccs4)cc3s2)c1", + "molecularWeight": 395.55600000000004, "SO_mean": 4.582844575, "SO_stdev": 0, "T80_mean": 33.94038243, @@ -12007,9 +12007,9 @@ }, "1:3:6": { "key": "1:3:6", - "chemicalFormula": "C28H22O2S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 454.59999999999997, + "chemicalFormula": "C22H13NO3S3", + "smiles": "O=[N+]([O-])c1ccc(Oc2ccccc2-c2cc3sc(-c4cccs4)cc3s2)cc1", + "molecularWeight": 435.5510000000001, "SO_mean": 3.582669307, "SO_stdev": 0, "T80_mean": 10.68411706, @@ -12017,9 +12017,9 @@ }, "1:3:7": { "key": "1:3:7", - "chemicalFormula": "C19H15NOS3", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 369.5, + "chemicalFormula": "C21H21N3S3", + "smiles": "Cc1cc(N2CCN(C)CC2)ncc1-c1cc2sc(-c3cccs3)cc2s1", + "molecularWeight": 411.6210000000001, "SO_mean": 5.381783796, "SO_stdev": 0, "T80_mean": 3.12802896, @@ -12027,9 +12027,9 @@ }, "1:3:8": { "key": "1:3:8", - "chemicalFormula": "C20H19NO2S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 381.5, + "chemicalFormula": "C18H12N2O4S3", + "smiles": "COC(=O)c1cc(-c2cc3sc(-c4cccs4)cc3s2)c(N)c([N+](=O)[O-])c1", + "molecularWeight": 416.50500000000017, "SO_mean": 4.156063522, "SO_stdev": 0, "T80_mean": 8.787790793, @@ -12037,9 +12037,9 @@ }, "1:3:9": { "key": "1:3:9", - "chemicalFormula": "C26H27NO4S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 481.59999999999997, + "chemicalFormula": "C28H19FS4", + "smiles": "Cc1ccc(-c2cc3sc(-c4cccs4)cc3s2)cc1Cc1ccc(-c2ccc(F)cc2)s1", + "molecularWeight": 502.7260000000002, "SO_mean": 7.07808423, "SO_stdev": 0, "T80_mean": 41.93595689, @@ -12047,9 +12047,9 @@ }, "1:3:10": { "key": "1:3:10", - "chemicalFormula": "C28H30S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 430.59999999999997, + "chemicalFormula": "C17H8N2O6S3", + "smiles": "O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-c1cc2sc(-c3cccs3)cc2s1", + "molecularWeight": 432.4600000000001, "SO_mean": 4.033540963, "SO_stdev": 0, "T80_mean": 8.271757762, @@ -12057,9 +12057,9 @@ }, "1:3:11": { "key": "1:3:11", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C19H11NS5", + "smiles": "S=c1[nH]c(-c2ccc(-c3cc4sc(-c5cccs5)cc4s3)cc2)cs1", + "molecularWeight": 413.63900000000007, "SO_mean": 9.024230405, "SO_stdev": 0, "T80_mean": 22.09284441, @@ -12067,9 +12067,9 @@ }, "1:3:12": { "key": "1:3:12", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C30H22O2S3", + "smiles": "c1ccc(COc2cc(OCc3ccccc3)cc(-c3cc4sc(-c5cccs5)cc4s3)c2)cc1", + "molecularWeight": 510.70500000000015, "SO_mean": 5.30527706, "SO_stdev": 0, "T80_mean": 5.814714841, @@ -12077,9 +12077,9 @@ }, "1:3:13": { "key": "1:3:13", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C18H10N2OS3", + "smiles": "O=c1[nH]cnc2cc(-c3cc4sc(-c5cccs5)cc4s3)ccc12", + "molecularWeight": 366.4920000000001, "SO_mean": 6.998200686, "SO_stdev": 0, "T80_mean": 17.21625151, @@ -12087,9 +12087,9 @@ }, "1:3:14": { "key": "1:3:14", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C19H14O3S3", + "smiles": "COC(=O)c1ccc(OC)c(-c2cc3sc(-c4cccs4)cc3s2)c1", + "molecularWeight": 386.519, "SO_mean": 5.506757999, "SO_stdev": 0, "T80_mean": 18.82417971, @@ -12097,9 +12097,9 @@ }, "1:3:15": { "key": "1:3:15", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C22H17NO2S3", + "smiles": "CCOC(=O)Cn1ccc2cc(-c3cc4sc(-c5cccs5)cc4s3)ccc21", + "molecularWeight": 423.5840000000001, "SO_mean": 5.59569523, "SO_stdev": 0, "T80_mean": -0.102624433, @@ -12107,9 +12107,9 @@ }, "1:3:16": { "key": "1:3:16", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C19H16S3", + "smiles": "Cc1cc(C)c(-c2cc3sc(-c4cccs4)cc3s2)cc1C", + "molecularWeight": 340.53800000000007, "SO_mean": 3.307744505, "SO_stdev": 0, "T80_mean": 28.50227916, @@ -12117,9 +12117,9 @@ }, "1:3:17": { "key": "1:3:17", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C24H13NO5S4", + "smiles": "Nc1c(S(=O)(=O)O)cc(-c2cc3sc(-c4cccs4)cc3s2)c2c1C(=O)c1ccccc1C2=O", + "molecularWeight": 523.6380000000003, "SO_mean": 4.313292963, "SO_stdev": 0, "T80_mean": 2.890990732, @@ -12127,9 +12127,9 @@ }, "1:3:18": { "key": "1:3:18", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C25H23NO3S3", + "smiles": "CC(C)(C)OC(=O)CN1C(=O)CCc2cc(-c3cc4sc(-c5cccs5)cc4s3)ccc21", + "molecularWeight": 481.6640000000001, "SO_mean": 6.182506669, "SO_stdev": 0, "T80_mean": 10.31556238, @@ -12137,9 +12137,9 @@ }, "1:3:19": { "key": "1:3:19", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C18H16N2O2S5", + "smiles": "O=S(=O)(c1ccc(-c2cc3sc(-c4cccs4)cc3s2)s1)N1CCNCC1", + "molecularWeight": 452.6730000000002, "SO_mean": 6.903881119, "SO_stdev": 0, "T80_mean": 13.77136487, @@ -12147,9 +12147,9 @@ }, "1:3:20": { "key": "1:3:20", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C23H20N2O3S3", + "smiles": "O=C(NC1CCCCC1)c1ccc(-c2cc3sc(-c4cccs4)cc3s2)c([N+](=O)[O-])c1", + "molecularWeight": 468.6250000000002, "SO_mean": 5.689128099, "SO_stdev": 0, "T80_mean": 13.99321615, @@ -12157,9 +12157,9 @@ }, "1:3:21": { "key": "1:3:21", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C32H29FN4O2S3", + "smiles": "COc1cc2c(Nc3ccc(-c4cc5sc(-c6cccs6)cc5s4)cc3F)ncnc2cc1OCC1CCN(C)CC1", + "molecularWeight": 616.8089999999997, "SO_mean": 11.1048384, "SO_stdev": 0, "T80_mean": 25.46908699, @@ -12167,9 +12167,9 @@ }, "1:3:22": { "key": "1:3:22", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C24H18N2O3S3", + "smiles": "COc1ccc(CNc2ccc([N+](=O)[O-])cc2-c2cc3sc(-c4cccs4)cc3s2)cc1", + "molecularWeight": 478.6200000000001, "SO_mean": 5.627972023, "SO_stdev": 0, "T80_mean": -3.058748958, @@ -12177,9 +12177,9 @@ }, "1:3:23": { "key": "1:3:23", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C21H15NO2S3", + "smiles": "CCOC(=O)c1[nH]c2ccccc2c1-c1cc2sc(-c3cccs3)cc2s1", + "molecularWeight": 409.5570000000001, "SO_mean": 4.198810269, "SO_stdev": 0, "T80_mean": -4.953305939, @@ -12187,9 +12187,9 @@ }, "1:3:24": { "key": "1:3:24", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C23H14FNOS3", + "smiles": "O=C(Nc1ccccc1)c1cc(F)ccc1-c1cc2sc(-c3cccs3)cc2s1", + "molecularWeight": 435.57000000000005, "SO_mean": 2.154174248, "SO_stdev": 0, "T80_mean": 21.65074577, @@ -12197,9 +12197,9 @@ }, "1:3:25": { "key": "1:3:25", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C21H15NOS4", + "smiles": "COc1ccc(-c2csc(C)n2)cc1-c1cc2sc(-c3cccs3)cc2s1", + "molecularWeight": 425.62500000000006, "SO_mean": 5.302183738, "SO_stdev": 0, "T80_mean": 1.150912362, @@ -12207,9 +12207,9 @@ }, "1:3:26": { "key": "1:3:26", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C24H13N3O3S3", + "smiles": "O=[N+]([O-])c1cccc(-c2nc(-c3ccc(-c4cc5sc(-c6cccs6)cc5s4)cc3)no2)c1", + "molecularWeight": 487.5870000000001, "SO_mean": 7.853761501, "SO_stdev": 0, "T80_mean": 8.61949047, @@ -12217,9 +12217,9 @@ }, "1:3:27": { "key": "1:3:27", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C34H20S3", + "smiles": "c1csc(-c2cc3sc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)cc3s2)c1", + "molecularWeight": 524.7350000000002, "SO_mean": 4.715423716, "SO_stdev": 0, "T80_mean": 24.55868445, @@ -12227,9 +12227,9 @@ }, "1:3:28": { "key": "1:3:28", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C25H15NO2S3", + "smiles": "Cc1cc(-c2cc3sc(-c4cccs4)cc3s2)c2c(c1N)C(=O)c1ccccc1C2=O", + "molecularWeight": 457.6010000000003, "SO_mean": 4.559770227, "SO_stdev": 0, "T80_mean": 11.52114632, @@ -12237,9 +12237,9 @@ }, "1:3:29": { "key": "1:3:29", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C15H10S4", + "smiles": "Cc1ccc(-c2cc3sc(-c4cccs4)cc3s2)s1", + "molecularWeight": 318.51300000000003, "SO_mean": 5.996757461, "SO_stdev": 0, "T80_mean": 20.16615686, @@ -12247,9 +12247,9 @@ }, "1:3:30": { "key": "1:3:30", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C25H20O2S3", + "smiles": "c1ccc(COCCOc2ccccc2-c2cc3sc(-c4cccs4)cc3s2)cc1", + "molecularWeight": 448.6340000000001, "SO_mean": 5.051739289, "SO_stdev": 0, "T80_mean": 12.12580894, @@ -12257,9 +12257,9 @@ }, "1:3:31": { "key": "1:3:31", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C32H22N2S3", + "smiles": "c1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(-c3cc4sc(-c5cccs5)cc4s3)c2)cc1", + "molecularWeight": 530.7430000000003, "SO_mean": 5.858501795, "SO_stdev": 0, "T80_mean": 23.79741336, @@ -12267,9 +12267,9 @@ }, "1:3:32": { "key": "1:3:32", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C19H12N2S3", + "smiles": "Nc1ccc2cccc(-c3cc4sc(-c5cccs5)cc4s3)c2n1", + "molecularWeight": 364.52000000000004, "SO_mean": 5.438024876, "SO_stdev": 0, "T80_mean": 4.365792253, @@ -12277,9 +12277,9 @@ }, "1:3:33": { "key": "1:3:33", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C24H23NO4S3", + "smiles": "CC(C)(C)OC(=O)NC(Cc1ccc(-c2cc3sc(-c4cccs4)cc3s2)cc1)C(=O)O", + "molecularWeight": 485.65200000000016, "SO_mean": 4.85591531, "SO_stdev": 0, "T80_mean": 28.97444177, @@ -12287,9 +12287,9 @@ }, "1:3:34": { "key": "1:3:34", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C30H18S3", + "smiles": "c1ccc(-c2c3ccccc3c(-c3cc4sc(-c5cccs5)cc4s3)c3ccccc23)cc1", + "molecularWeight": 474.67500000000007, "SO_mean": 4.342213348, "SO_stdev": 0, "T80_mean": 6.509183526, @@ -12297,9 +12297,9 @@ }, "1:3:35": { "key": "1:3:35", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C22H14O2S4", + "smiles": "O=S(=O)(c1ccccc1)c1ccc(-c2cc3sc(-c4cccs4)cc3s2)cc1", + "molecularWeight": 438.62000000000006, "SO_mean": 6.659893381, "SO_stdev": 0, "T80_mean": 36.89440621, @@ -12307,9 +12307,9 @@ }, "1:3:36": { "key": "1:3:36", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C21H18F3NO3S4", + "smiles": "CCN(CC)S(=O)(=O)c1ccc(OC(F)(F)F)cc1-c1cc2sc(-c3cccs3)cc2s1", + "molecularWeight": 517.6410000000002, "SO_mean": 3.241147551, "SO_stdev": 0, "T80_mean": 19.42242287, @@ -12317,9 +12317,9 @@ }, "1:3:37": { "key": "1:3:37", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C18H11FO3S3", + "smiles": "O=C(O)COc1cc(F)ccc1-c1cc2sc(-c3cccs3)cc2s1", + "molecularWeight": 390.4820000000001, "SO_mean": 3.730289734, "SO_stdev": 0, "T80_mean": 18.92824668, @@ -12327,9 +12327,9 @@ }, "1:3:38": { "key": "1:3:38", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C24H21NO3S3", + "smiles": "COc1ccc2c(c1)c(-c1cc3sc(-c4cccs4)cc3s1)cn2C(=O)OC(C)(C)C", + "molecularWeight": 467.6370000000002, "SO_mean": 4.363770118, "SO_stdev": 0, "T80_mean": -1.607560902, @@ -12337,9 +12337,9 @@ }, "1:3:39": { "key": "1:3:39", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C17H9FN2S3", + "smiles": "N#Cc1ccc(-c2cc3sc(-c4cccs4)cc3s2)c(F)c1N", + "molecularWeight": 356.4720000000001, "SO_mean": 7.012373643, "SO_stdev": 0, "T80_mean": 12.94513526, @@ -12347,9 +12347,9 @@ }, "1:3:40": { "key": "1:3:40", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C20H12S3", + "smiles": "c1csc(-c2cc3sc(-c4ccc5ccccc5c4)cc3s2)c1", + "molecularWeight": 348.51700000000005, "SO_mean": 7.028926561, "SO_stdev": 0, "T80_mean": 19.47072827, @@ -12357,9 +12357,9 @@ }, "1:3:41": { "key": "1:3:41", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C16H11N3O2S3", + "smiles": "COC(=O)c1nc(-c2cc3sc(-c4cccs4)cc3s2)cnc1N", + "molecularWeight": 373.4840000000001, "SO_mean": 7.226966615, "SO_stdev": 0, "T80_mean": 25.67327259, @@ -12367,9 +12367,9 @@ }, "1:3:42": { "key": "1:3:42", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C20H16N2O2S3", + "smiles": "O=[N+]([O-])c1ccc(N2CCCC2)c(-c2cc3sc(-c4cccs4)cc3s2)c1", + "molecularWeight": 412.56100000000004, "SO_mean": 4.611844934, "SO_stdev": 0, "T80_mean": 4.678769443, @@ -12377,9 +12377,9 @@ }, "1:3:43": { "key": "1:3:43", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C18H14N2S4", + "smiles": "CNC(=S)Nc1ccccc1-c1cc2sc(-c3cccs3)cc2s1", + "molecularWeight": 386.59200000000004, "SO_mean": 2.609637682, "SO_stdev": 0, "T80_mean": 3.266454082, @@ -12387,9 +12387,9 @@ }, "1:3:44": { "key": "1:3:44", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C16H10N4S3", + "smiles": "Cc1cc(-c2cc3sc(-c4cccs4)cc3s2)c2nnnn2c1", + "molecularWeight": 354.48500000000007, "SO_mean": 6.779825576, "SO_stdev": 0, "T80_mean": 37.32891411, @@ -12397,9 +12397,9 @@ }, "1:3:45": { "key": "1:3:45", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C24H14S3", + "smiles": "c1csc(-c2cc3sc(-c4ccc5cc6ccccc6cc5c4)cc3s2)c1", + "molecularWeight": 398.5770000000001, "SO_mean": 9.62016725, "SO_stdev": 0, "T80_mean": 8.539939015, @@ -12407,9 +12407,9 @@ }, "1:3:46": { "key": "1:3:46", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C34H24S3Si", + "smiles": "c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3cc4sc(-c5cccs5)cc4s3)c2)cc1", + "molecularWeight": 556.8530000000002, "SO_mean": 4.938115591, "SO_stdev": 0, "T80_mean": 33.54929047, @@ -12417,9 +12417,9 @@ }, "1:3:47": { "key": "1:3:47", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C14H8OS3", + "smiles": "c1coc(-c2cc3sc(-c4cccs4)cc3s2)c1", + "molecularWeight": 288.418, "SO_mean": 5.566813922, "SO_stdev": 0, "T80_mean": 32.65363803, @@ -12427,9 +12427,9 @@ }, "1:3:48": { "key": "1:3:48", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C15H11N3S3", + "smiles": "Nc1cnc(-c2cc3sc(-c4cccs4)cc3s2)cc1N", + "molecularWeight": 329.4750000000001, "SO_mean": 6.11907629, "SO_stdev": 0, "T80_mean": 8.513384297, @@ -12437,9 +12437,9 @@ }, "1:3:49": { "key": "1:3:49", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C21H20N2O2S4", + "smiles": "CN1CCN(S(=O)(=O)c2ccc(-c3cc4sc(-c5cccs5)cc4s3)cc2)CC1", + "molecularWeight": 460.67100000000016, "SO_mean": 6.564497742, "SO_stdev": 0, "T80_mean": 42.7337561, @@ -12447,9 +12447,9 @@ }, "1:3:50": { "key": "1:3:50", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C15H11N3S3", + "smiles": "Cc1nc(N)ncc1-c1cc2sc(-c3cccs3)cc2s1", + "molecularWeight": 329.475, "SO_mean": 3.714312856, "SO_stdev": 0, "T80_mean": 1.465794847, @@ -12457,9 +12457,9 @@ }, "1:3:51": { "key": "1:3:51", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C17H8F4OS3", + "smiles": "Fc1cc(-c2cc3sc(-c4cccs4)cc3s2)ccc1OC(F)(F)F", + "molecularWeight": 400.44300000000004, "SO_mean": 4.990990239, "SO_stdev": 0, "T80_mean": 33.22983353, @@ -12467,9 +12467,9 @@ }, "1:3:52": { "key": "1:3:52", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C23H15FO2S3", + "smiles": "Oc1c(-c2cc3sc(-c4cccs4)cc3s2)ccc(OCc2ccccc2)c1F", + "molecularWeight": 438.57000000000016, "SO_mean": 5.867701543, "SO_stdev": 0, "T80_mean": 17.92062801, @@ -12477,9 +12477,9 @@ }, "1:3:53": { "key": "1:3:53", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C19H15NO2S4", + "smiles": "O=S(=O)(c1cccc(-c2cc3sc(-c4cccs4)cc3s2)c1)N1CCC1", + "molecularWeight": 417.60200000000015, "SO_mean": 4.627867893, "SO_stdev": 0, "T80_mean": 13.71159055, @@ -12487,9 +12487,9 @@ }, "1:3:54": { "key": "1:3:54", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C20H15N3OS3", + "smiles": "NCc1nc(Cc2ccccc2-c2cc3sc(-c4cccs4)cc3s2)no1", + "molecularWeight": 409.56100000000004, "SO_mean": 2.776341356, "SO_stdev": 0, "T80_mean": 16.44014444, @@ -12497,9 +12497,9 @@ }, "1:3:55": { "key": "1:3:55", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C18H8F3NS3", + "smiles": "N#Cc1ccc(C(F)(F)F)cc1-c1cc2sc(-c3cccs3)cc2s1", + "molecularWeight": 391.46400000000006, "SO_mean": 4.666073877, "SO_stdev": 0, "T80_mean": -1.390534475, @@ -12507,9 +12507,9 @@ }, "1:3:56": { "key": "1:3:56", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C17H10N2S3", + "smiles": "N#Cc1cc(N)ccc1-c1cc2sc(-c3cccs3)cc2s1", + "molecularWeight": 338.482, "SO_mean": 5.046698654, "SO_stdev": 0, "T80_mean": -1.99723095, @@ -12517,9 +12517,9 @@ }, "1:3:57": { "key": "1:3:57", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C17H8F3NO2S3", + "smiles": "O=[N+]([O-])c1cc(-c2cc3sc(-c4cccs4)cc3s2)cc(C(F)(F)F)c1", + "molecularWeight": 411.451, "SO_mean": 6.346516387, "SO_stdev": 0, "T80_mean": 13.53130824, @@ -12527,9 +12527,9 @@ }, "1:3:58": { "key": "1:3:58", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C19H10N2O2S3", + "smiles": "O=[N+]([O-])c1ccc(-c2cc3sc(-c4cccs4)cc3s2)c2cccnc12", + "molecularWeight": 394.50200000000007, "SO_mean": 4.540862019, "SO_stdev": 0, "T80_mean": 7.500427387, @@ -12537,9 +12537,9 @@ }, "1:3:59": { "key": "1:3:59", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C19H16O2S4", + "smiles": "CCCS(=O)(=O)c1cccc(-c2cc3sc(-c4cccs4)cc3s2)c1", + "molecularWeight": 404.60300000000007, "SO_mean": 4.625958121, "SO_stdev": 0, "T80_mean": 16.07823058, @@ -12547,9 +12547,9 @@ }, "1:3:60": { "key": "1:3:60", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C15H5F4NS3", + "smiles": "Fc1nc(F)c(F)c(-c2cc3sc(-c4cccs4)cc3s2)c1F", + "molecularWeight": 371.4050000000001, "SO_mean": 5.03413247, "SO_stdev": 0, "T80_mean": 12.8519452, @@ -12557,9 +12557,9 @@ }, "1:3:61": { "key": "1:3:61", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C18H14N2O2S3", + "smiles": "COC(=O)c1cc(-c2cc3sc(-c4cccs4)cc3s2)cc(N)c1N", + "molecularWeight": 386.52300000000014, "SO_mean": 6.25350082, "SO_stdev": 0, "T80_mean": 2.377697902, @@ -12567,9 +12567,9 @@ }, "1:3:62": { "key": "1:3:62", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C24H25N3O4S3", + "smiles": "CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2cc3sc(-c4cccs4)cc3s2)cn1", + "molecularWeight": 515.6820000000001, "SO_mean": 5.631781723, "SO_stdev": 0, "T80_mean": -0.777905445, @@ -12577,9 +12577,9 @@ }, "1:3:63": { "key": "1:3:63", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C24H14FNS3", + "smiles": "Fc1ccccc1-c1cc2cc(-c3cc4sc(-c5cccs5)cc4s3)ccc2[nH]1", + "molecularWeight": 431.58200000000005, "SO_mean": 7.668402394, "SO_stdev": 0, "T80_mean": 11.47417898, @@ -12587,9 +12587,9 @@ }, "1:3:64": { "key": "1:3:64", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C26H24OS3", + "smiles": "Oc1ccc(-c2cc3sc(-c4cccs4)cc3s2)cc1C12CC3CC(CC(C3)C1)C2", + "molecularWeight": 448.67800000000034, "SO_mean": 5.355952551, "SO_stdev": 0, "T80_mean": 10.41221942, @@ -12597,9 +12597,9 @@ }, "1:3:65": { "key": "1:3:65", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C20H12N2OS3", + "smiles": "c1cncc(Oc2ccc(-c3cc4sc(-c5cccs5)cc4s3)cn2)c1", + "molecularWeight": 392.53000000000003, "SO_mean": 5.107086901, "SO_stdev": 0, "T80_mean": 13.5123708, @@ -12607,9 +12607,9 @@ }, "1:3:66": { "key": "1:3:66", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C19H11FO2S3", + "smiles": "O=C(O)C=Cc1ccc(-c2cc3sc(-c4cccs4)cc3s2)c(F)c1", + "molecularWeight": 386.494, "SO_mean": 9.299106996, "SO_stdev": 0, "T80_mean": 2.616705276, @@ -12617,9 +12617,9 @@ }, "1:3:67": { "key": "1:3:67", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C21H21NO2S4", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(-c2cc3sc(-c4cccs4)cc3s2)c1", + "molecularWeight": 447.6720000000001, "SO_mean": 4.514044915, "SO_stdev": 0, "T80_mean": 6.364765027, @@ -12627,9 +12627,9 @@ }, "1:3:68": { "key": "1:3:68", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C23H12F3NO3S3", + "smiles": "O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2cc3sc(-c4cccs4)cc3s2)cc1", + "molecularWeight": 503.5480000000002, "SO_mean": 5.708045161, "SO_stdev": 0, "T80_mean": 2.682174406, @@ -12637,9 +12637,9 @@ }, "1:3:69": { "key": "1:3:69", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C14H6N2S4", + "smiles": "N#Cc1csc(-c2cc3sc(-c4cccs4)cc3s2)n1", + "molecularWeight": 330.48400000000004, "SO_mean": 6.29457499, "SO_stdev": 0, "T80_mean": 34.43370487, @@ -12647,9 +12647,9 @@ }, "1:3:70": { "key": "1:3:70", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C23H23NO2S3", + "smiles": "CC(NC(=O)OC(C)(C)C)c1ccc(-c2cc3sc(-c4cccs4)cc3s2)cc1", + "molecularWeight": 441.6430000000001, "SO_mean": 5.038221629, "SO_stdev": 0, "T80_mean": 30.28621352, @@ -12657,9 +12657,9 @@ }, "1:3:71": { "key": "1:3:71", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C23H19NO2S3", + "smiles": "CC(C)(C)OC(=O)n1ccc2ccc(-c3cc4sc(-c5cccs5)cc4s3)cc21", + "molecularWeight": 437.6110000000001, "SO_mean": 6.808461488, "SO_stdev": 0, "T80_mean": 21.23591604, @@ -12667,9 +12667,9 @@ }, "1:3:72": { "key": "1:3:72", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C21H13NO2S4", + "smiles": "O=C(O)c1csc(Cc2ccccc2-c2cc3sc(-c4cccs4)cc3s2)n1", + "molecularWeight": 439.6080000000001, "SO_mean": 2.108315049, "SO_stdev": 0, "T80_mean": 16.11498397, @@ -12677,9 +12677,9 @@ }, "1:3:73": { "key": "1:3:73", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C22H24S4", + "smiles": "CCCCCCCCc1ccsc1-c1cc2sc(-c3cccs3)cc2s1", + "molecularWeight": 416.7020000000001, "SO_mean": 3.54195718, "SO_stdev": 0, "T80_mean": 14.42861245, @@ -12687,9 +12687,9 @@ }, "1:3:74": { "key": "1:3:74", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C28H27NO4S3", + "smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(-c3cc4sc(-c5cccs5)cc4s3)ccc1O2", + "molecularWeight": 537.7280000000002, "SO_mean": 5.985960443, "SO_stdev": 0, "T80_mean": 2.310781652, @@ -12697,9 +12697,9 @@ }, "1:3:75": { "key": "1:3:75", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C19H17NO3S4", + "smiles": "CCNS(=O)(=O)c1cc(-c2cc3sc(-c4cccs4)cc3s2)ccc1OC", + "molecularWeight": 435.61700000000013, "SO_mean": 6.048975893, "SO_stdev": 0, "T80_mean": 9.007079331, @@ -12707,9 +12707,9 @@ }, "1:3:76": { "key": "1:3:76", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C21H20S4", + "smiles": "CCCCSCc1ccccc1-c1cc2sc(-c3cccs3)cc2s1", + "molecularWeight": 400.6590000000001, "SO_mean": 1.9457191, "SO_stdev": 0, "T80_mean": 33.27566908, @@ -12717,9 +12717,9 @@ }, "1:3:77": { "key": "1:3:77", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C29H22N2O3S3", + "smiles": "Cc1noc(-c2ccc(-c3cc4sc(-c5cccs5)cc4s3)cc2)c1NC(=O)OC(C)c1ccccc1", + "molecularWeight": 542.7070000000002, "SO_mean": 8.221788136, "SO_stdev": 0, "T80_mean": 24.89380941, @@ -12727,9 +12727,9 @@ }, "1:3:78": { "key": "1:3:78", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C13H9N3S3", + "smiles": "Nc1cc(-c2cc3sc(-c4cccs4)cc3s2)[nH]n1", + "molecularWeight": 303.437, "SO_mean": 4.209898552, "SO_stdev": 0, "T80_mean": 7.783102036, @@ -12737,9 +12737,9 @@ }, "1:3:79": { "key": "1:3:79", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C34H40S3", + "smiles": "c1csc(-c2cc3sc(-c4c(C5CCCCC5)cc(C5CCCCC5)cc4C4CCCCC4)cc3s2)c1", + "molecularWeight": 544.8950000000004, "SO_mean": 2.110235739, "SO_stdev": 0, "T80_mean": 32.97789978, @@ -12747,9 +12747,9 @@ }, "1:3:80": { "key": "1:3:80", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C21H20N2O2S4", + "smiles": "CC(C)(C)OC(=O)N1CCc2nc(-c3cc4sc(-c5cccs5)cc4s3)sc2C1", + "molecularWeight": 460.67100000000016, "SO_mean": 7.623807578, "SO_stdev": 0, "T80_mean": 44.56999997, @@ -12757,9 +12757,9 @@ }, "1:3:81": { "key": "1:3:81", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C16H10O2S3", + "smiles": "Oc1ccc(O)c(-c2cc3sc(-c4cccs4)cc3s2)c1", + "molecularWeight": 330.45500000000004, "SO_mean": 3.61446045, "SO_stdev": 0, "T80_mean": 2.072843849, @@ -12767,9 +12767,9 @@ }, "1:3:82": { "key": "1:3:82", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C24H21FN2S3", + "smiles": "Cc1nc2cc(-c3cc4sc(-c5cccs5)cc4s3)c(F)cc2n1C1CCCCC1", + "molecularWeight": 452.64500000000027, "SO_mean": 6.48318585, "SO_stdev": 0, "T80_mean": 8.581846453, @@ -12777,9 +12777,9 @@ }, "1:3:83": { "key": "1:3:83", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C28H19NS3", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(-c3cc4sc(-c5cccs5)cc4s3)cc2)cc1", + "molecularWeight": 465.6680000000001, "SO_mean": 9.363319193, "SO_stdev": 0, "T80_mean": 17.79709239, @@ -12787,9 +12787,9 @@ }, "1:3:84": { "key": "1:3:84", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C22H21NO2S3", + "smiles": "Cc1ccc(NC(=O)OC(C)(C)C)cc1-c1cc2sc(-c3cccs3)cc2s1", + "molecularWeight": 427.6160000000001, "SO_mean": 3.556715721, "SO_stdev": 0, "T80_mean": -0.278025447, @@ -12797,9 +12797,9 @@ }, "1:3:85": { "key": "1:3:85", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C22H19NO3S3", + "smiles": "COC(=O)c1ccc(N2CCOCC2)c(-c2cc3sc(-c4cccs4)cc3s2)c1", + "molecularWeight": 441.59900000000005, "SO_mean": 4.121919401, "SO_stdev": 0, "T80_mean": 7.949800702, @@ -12807,9 +12807,9 @@ }, "1:3:86": { "key": "1:3:86", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C20H16O3S3", + "smiles": "CCOC(=O)COc1ccccc1-c1cc2sc(-c3cccs3)cc2s1", + "molecularWeight": 400.5460000000001, "SO_mean": 5.53938872, "SO_stdev": 0, "T80_mean": 22.41971739, @@ -12817,9 +12817,9 @@ }, "1:3:87": { "key": "1:3:87", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C19H14S3", + "smiles": "C=CCc1ccc(-c2cc3sc(-c4cccs4)cc3s2)cc1", + "molecularWeight": 338.522, "SO_mean": 5.133458488, "SO_stdev": 0, "T80_mean": 36.3040125, @@ -12827,9 +12827,9 @@ }, "1:3:88": { "key": "1:3:88", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C21H17NOS3", + "smiles": "O=Cc1c(-c2cc3sc(-c4cccs4)cc3s2)cccc1N1CCCC1", + "molecularWeight": 395.5740000000002, "SO_mean": 4.500343868, "SO_stdev": 0, "T80_mean": -1.652137462, @@ -12837,9 +12837,9 @@ }, "1:3:89": { "key": "1:3:89", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C25H28S3", + "smiles": "CCCCCCCCCc1ccc(-c2cc3sc(-c4cccs4)cc3s2)cc1", + "molecularWeight": 424.7000000000001, "SO_mean": 6.009473853, "SO_stdev": 0, "T80_mean": 35.57116166, @@ -12847,9 +12847,9 @@ }, "1:3:90": { "key": "1:3:90", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C20H16O3S3", + "smiles": "CCOc1c(OC)cc(C=O)cc1-c1cc2sc(-c3cccs3)cc2s1", + "molecularWeight": 400.5460000000001, "SO_mean": 4.499916357, "SO_stdev": 0, "T80_mean": -0.980074003, @@ -12857,9 +12857,9 @@ }, "1:3:91": { "key": "1:3:91", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C30H30S3", + "smiles": "CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2cc3sc(-c4cccs4)cc3s2)cc1", + "molecularWeight": 486.77100000000013, "SO_mean": 3.24704772, "SO_stdev": 0, "T80_mean": 22.04357663, @@ -12867,9 +12867,9 @@ }, "1:3:92": { "key": "1:3:92", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C22H20O3S3", + "smiles": "COC(=O)c1cc(OCC(C)C)cc(-c2cc3sc(-c4cccs4)cc3s2)c1", + "molecularWeight": 428.6000000000001, "SO_mean": 5.788929104, "SO_stdev": 0, "T80_mean": 9.11902024, @@ -12877,9 +12877,9 @@ }, "1:3:93": { "key": "1:3:93", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C23H15FOS3", + "smiles": "OC(c1ccc(-c2cc3sc(-c4cccs4)cc3s2)cc1)c1cccc(F)c1", + "molecularWeight": 422.5710000000001, "SO_mean": 5.274834583, "SO_stdev": 0, "T80_mean": 30.34844553, @@ -12887,9 +12887,9 @@ }, "1:3:94": { "key": "1:3:94", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C23H24N2O4S4", + "smiles": "CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2cc3sc(-c4cccs4)cc3s2)cc1", + "molecularWeight": 520.7230000000002, "SO_mean": 6.371211831, "SO_stdev": 0, "T80_mean": 35.84952365, @@ -12897,9 +12897,9 @@ }, "1:3:95": { "key": "1:3:95", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C24H15F3OS3", + "smiles": "FC(F)(F)c1ccc(OCc2ccccc2)c(-c2cc3sc(-c4cccs4)cc3s2)c1", + "molecularWeight": 472.57800000000015, "SO_mean": 2.143275647, "SO_stdev": 0, "T80_mean": 25.33665918, @@ -12907,9 +12907,9 @@ }, "1:3:96": { "key": "1:3:96", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C24H12O2S3", + "smiles": "O=C1c2ccccc2C(=O)c2cc(-c3cc4sc(-c5cccs5)cc4s3)ccc21", + "molecularWeight": 428.5590000000001, "SO_mean": 8.07960921, "SO_stdev": 0, "T80_mean": 1.597020674, @@ -12917,9 +12917,9 @@ }, "1:3:97": { "key": "1:3:97", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C22H22N2O3S3", + "smiles": "CCCNc1cc(OCCC)c(-c2cc3sc(-c4cccs4)cc3s2)cc1[N+](=O)[O-]", + "molecularWeight": 458.6300000000001, "SO_mean": 7.320910261, "SO_stdev": 0, "T80_mean": 11.60362186, @@ -12927,9 +12927,9 @@ }, "1:3:98": { "key": "1:3:98", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C17H11NOS3", + "smiles": "NC(=O)c1ccc(-c2cc3sc(-c4cccs4)cc3s2)cc1", + "molecularWeight": 341.482, "SO_mean": 6.657021522, "SO_stdev": 0, "T80_mean": 42.80259415, @@ -12937,9 +12937,9 @@ }, "1:3:99": { "key": "1:3:99", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C19H14O3S3", + "smiles": "COc1cc(-c2cc3sc(-c4cccs4)cc3s2)ccc1CC(=O)O", + "molecularWeight": 386.5190000000002, "SO_mean": 5.18560891, "SO_stdev": 0, "T80_mean": 13.09110147, @@ -12947,9 +12947,9 @@ }, "1:3:100": { "key": "1:3:100", - "chemicalFormula": "C8H5S2", - "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 165.2, + "chemicalFormula": "C35H20OS3", + "smiles": "c1csc(-c2cc3sc(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)cc3s2)c1", + "molecularWeight": 552.7450000000002, "SO_mean": 8.503394676, "SO_stdev": 0, "T80_mean": 33.38583193, @@ -12957,9 +12957,9 @@ }, "1:4:0": { "key": "1:4:0", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C12H8S3", + "smiles": "c1csc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 248.39700000000002, "SO_mean": 7.30087681936, "SO_stdev": 1.606589066767496, "T80_mean": 31.925192091710002, @@ -12967,9 +12967,9 @@ }, "1:4:1": { "key": "1:4:1", - "chemicalFormula": "C28H34OS2", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 450.7, + "chemicalFormula": "C22H20N2O3S3", + "smiles": "CC(C)COc1cc(N)c([N+](=O)[O-])cc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 456.61400000000015, "SO_mean": 8.445892997, "SO_stdev": 0, "T80_mean": 19.16045671, @@ -12977,9 +12977,9 @@ }, "1:4:2": { "key": "1:4:2", - "chemicalFormula": "C23H23N3OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 389.5, + "chemicalFormula": "C28H34S4", + "smiles": "CCCCCCCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 498.8480000000001, "SO_mean": 5.030104943, "SO_stdev": 0, "T80_mean": 39.05764122, @@ -12987,9 +12987,9 @@ }, "1:4:3": { "key": "1:4:3", - "chemicalFormula": "C27H25NO4S", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 459.5, + "chemicalFormula": "C22H18FNOS3", + "smiles": "CCCNC(=O)c1cc(F)ccc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 427.59100000000007, "SO_mean": 4.253051574, "SO_stdev": 0, "T80_mean": 41.13175048, @@ -12997,9 +12997,9 @@ }, "1:4:4": { "key": "1:4:4", - "chemicalFormula": "C23H17NO3S", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 387.4, + "chemicalFormula": "C18H11FS3", + "smiles": "Fc1cccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1", + "molecularWeight": 342.485, "SO_mean": 6.39826192, "SO_stdev": 0, "T80_mean": 46.76125417, @@ -13007,9 +13007,9 @@ }, "1:4:5": { "key": "1:4:5", - "chemicalFormula": "C36H22OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 502.59999999999997, + "chemicalFormula": "C17H15N3O2S4", + "smiles": "CN(C)S(=O)(=O)n1cnc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1", + "molecularWeight": 421.5940000000001, "SO_mean": 5.8080376, "SO_stdev": 0, "T80_mean": 49.63533151, @@ -13017,9 +13017,9 @@ }, "1:4:6": { "key": "1:4:6", - "chemicalFormula": "C32H24O3S", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 488.59999999999997, + "chemicalFormula": "C24H15NO3S3", + "smiles": "O=[N+]([O-])c1ccc(Oc2ccccc2-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1", + "molecularWeight": 461.5890000000001, "SO_mean": 5.436653732, "SO_stdev": 0, "T80_mean": 36.54051674, @@ -13027,9 +13027,9 @@ }, "1:4:7": { "key": "1:4:7", - "chemicalFormula": "C23H17NO2S2", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 403.5, + "chemicalFormula": "C23H23N3S3", + "smiles": "Cc1cc(N2CCN(C)CC2)ncc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 437.6590000000001, "SO_mean": 7.306307297, "SO_stdev": 0, "T80_mean": 27.68391856, @@ -13037,9 +13037,9 @@ }, "1:4:8": { "key": "1:4:8", - "chemicalFormula": "C24H21NO3S", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 415.5, + "chemicalFormula": "C20H14N2O4S3", + "smiles": "COC(=O)c1cc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c(N)c([N+](=O)[O-])c1", + "molecularWeight": 442.5430000000001, "SO_mean": 6.558539133, "SO_stdev": 0, "T80_mean": 9.444484724, @@ -13047,9 +13047,9 @@ }, "1:4:9": { "key": "1:4:9", - "chemicalFormula": "C30H29NO5S", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 515.5999999999999, + "chemicalFormula": "C30H21FS4", + "smiles": "Cc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1Cc1ccc(-c2ccc(F)cc2)s1", + "molecularWeight": 528.7640000000002, "SO_mean": 8.269421133, "SO_stdev": 0, "T80_mean": 55.01935716, @@ -13057,9 +13057,9 @@ }, "1:4:10": { "key": "1:4:10", - "chemicalFormula": "C32H32OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 464.59999999999997, + "chemicalFormula": "C19H10N2O6S3", + "smiles": "O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 458.4980000000001, "SO_mean": 5.066931441, "SO_stdev": 0, "T80_mean": 3.872461542, @@ -13067,9 +13067,9 @@ }, "1:4:11": { "key": "1:4:11", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C21H13NS5", + "smiles": "S=c1[nH]c(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)cc2)cs1", + "molecularWeight": 439.677, "SO_mean": 10.12701956, "SO_stdev": 0, "T80_mean": 35.68749482, @@ -13077,9 +13077,9 @@ }, "1:4:12": { "key": "1:4:12", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C32H24O2S3", + "smiles": "c1ccc(COc2cc(OCc3ccccc3)cc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)c2)cc1", + "molecularWeight": 536.7430000000002, "SO_mean": 7.538406131, "SO_stdev": 0, "T80_mean": 26.87380773, @@ -13087,9 +13087,9 @@ }, "1:4:13": { "key": "1:4:13", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C20H12N2OS3", + "smiles": "O=c1[nH]cnc2cc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)ccc12", + "molecularWeight": 392.53000000000003, "SO_mean": 8.125441484, "SO_stdev": 0, "T80_mean": 17.55717292, @@ -13097,9 +13097,9 @@ }, "1:4:14": { "key": "1:4:14", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C21H16O3S3", + "smiles": "COC(=O)c1ccc(OC)c(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1", + "molecularWeight": 412.557, "SO_mean": 7.008291075, "SO_stdev": 0, "T80_mean": 39.94475153, @@ -13107,9 +13107,9 @@ }, "1:4:15": { "key": "1:4:15", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C24H19NO2S3", + "smiles": "CCOC(=O)Cn1ccc2cc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)ccc21", + "molecularWeight": 449.6220000000001, "SO_mean": 7.74656877, "SO_stdev": 0, "T80_mean": 27.71392399, @@ -13117,9 +13117,9 @@ }, "1:4:16": { "key": "1:4:16", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C21H18S3", + "smiles": "Cc1cc(C)c(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1C", + "molecularWeight": 366.5760000000001, "SO_mean": 5.843851916, "SO_stdev": 0, "T80_mean": 42.74394477, @@ -13127,9 +13127,9 @@ }, "1:4:17": { "key": "1:4:17", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C26H15NO5S4", + "smiles": "Nc1c(S(=O)(=O)O)cc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c2c1C(=O)c1ccccc1C2=O", + "molecularWeight": 549.6760000000002, "SO_mean": 7.18097971, "SO_stdev": 0, "T80_mean": 30.09419472, @@ -13137,9 +13137,9 @@ }, "1:4:18": { "key": "1:4:18", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C27H25NO3S3", + "smiles": "CC(C)(C)OC(=O)CN1C(=O)CCc2cc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)ccc21", + "molecularWeight": 507.7020000000001, "SO_mean": 8.680758745, "SO_stdev": 0, "T80_mean": 42.96065528, @@ -13147,9 +13147,9 @@ }, "1:4:19": { "key": "1:4:19", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C20H18N2O2S5", + "smiles": "O=S(=O)(c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1)N1CCNCC1", + "molecularWeight": 478.7110000000002, "SO_mean": 8.596535849, "SO_stdev": 0, "T80_mean": 26.54767164, @@ -13157,9 +13157,9 @@ }, "1:4:20": { "key": "1:4:20", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C25H22N2O3S3", + "smiles": "O=C(NC1CCCCC1)c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c([N+](=O)[O-])c1", + "molecularWeight": 494.6630000000002, "SO_mean": 7.305349617, "SO_stdev": 0, "T80_mean": 34.91381088, @@ -13167,9 +13167,9 @@ }, "1:4:21": { "key": "1:4:21", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C34H31FN4O2S3", + "smiles": "COc1cc2c(Nc3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)cc3F)ncnc2cc1OCC1CCN(C)CC1", + "molecularWeight": 642.8469999999998, "SO_mean": 9.000514377, "SO_stdev": 0, "T80_mean": 46.19453108, @@ -13177,9 +13177,9 @@ }, "1:4:22": { "key": "1:4:22", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C26H20N2O3S3", + "smiles": "COc1ccc(CNc2ccc([N+](=O)[O-])cc2-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1", + "molecularWeight": 504.65800000000013, "SO_mean": 7.566109921, "SO_stdev": 0, "T80_mean": 2.648552513, @@ -13187,9 +13187,9 @@ }, "1:4:23": { "key": "1:4:23", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C23H17NO2S3", + "smiles": "CCOC(=O)c1[nH]c2ccccc2c1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 435.5950000000001, "SO_mean": 6.961613233, "SO_stdev": 0, "T80_mean": 14.41015686, @@ -13197,9 +13197,9 @@ }, "1:4:24": { "key": "1:4:24", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C25H16FNOS3", + "smiles": "O=C(Nc1ccccc1)c1cc(F)ccc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 461.6080000000001, "SO_mean": 3.914306744, "SO_stdev": 0, "T80_mean": 37.18521653, @@ -13207,9 +13207,9 @@ }, "1:4:25": { "key": "1:4:25", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C23H17NOS4", + "smiles": "COc1ccc(-c2csc(C)n2)cc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 451.66300000000007, "SO_mean": 7.678699251, "SO_stdev": 0, "T80_mean": 28.33901809, @@ -13217,9 +13217,9 @@ }, "1:4:26": { "key": "1:4:26", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C26H15N3O3S3", + "smiles": "O=[N+]([O-])c1cccc(-c2nc(-c3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)cc3)no2)c1", + "molecularWeight": 513.6250000000001, "SO_mean": 9.51735637, "SO_stdev": 0, "T80_mean": 24.10577997, @@ -13227,9 +13227,9 @@ }, "1:4:27": { "key": "1:4:27", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C36H22S3", + "smiles": "c1csc(-c2ccc(-c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)s3)s2)c1", + "molecularWeight": 550.7730000000003, "SO_mean": 6.091882045, "SO_stdev": 0, "T80_mean": 11.54969846, @@ -13237,9 +13237,9 @@ }, "1:4:28": { "key": "1:4:28", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C27H17NO2S3", + "smiles": "Cc1cc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c2c(c1N)C(=O)c1ccccc1C2=O", + "molecularWeight": 483.63900000000024, "SO_mean": 6.023703287, "SO_stdev": 0, "T80_mean": 5.488346127, @@ -13247,9 +13247,9 @@ }, "1:4:29": { "key": "1:4:29", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C17H12S4", + "smiles": "Cc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1", + "molecularWeight": 344.55100000000004, "SO_mean": 8.096362221, "SO_stdev": 0, "T80_mean": 46.93725608, @@ -13257,9 +13257,9 @@ }, "1:4:30": { "key": "1:4:30", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C27H22O2S3", + "smiles": "c1ccc(COCCOc2ccccc2-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1", + "molecularWeight": 474.67200000000014, "SO_mean": 1.323369609, "SO_stdev": 0, "T80_mean": 20.05633168, @@ -13267,9 +13267,9 @@ }, "1:4:31": { "key": "1:4:31", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C34H24N2S3", + "smiles": "c1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)c2)cc1", + "molecularWeight": 556.7810000000002, "SO_mean": 7.568742496, "SO_stdev": 0, "T80_mean": 42.57005695, @@ -13277,9 +13277,9 @@ }, "1:4:32": { "key": "1:4:32", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C21H14N2S3", + "smiles": "Nc1ccc2cccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)c2n1", + "molecularWeight": 390.55800000000005, "SO_mean": 8.044668321, "SO_stdev": 0, "T80_mean": 27.24171216, @@ -13287,9 +13287,9 @@ }, "1:4:33": { "key": "1:4:33", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C26H25NO4S3", + "smiles": "CC(C)(C)OC(=O)NC(Cc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1)C(=O)O", + "molecularWeight": 511.6900000000001, "SO_mean": 6.38844835, "SO_stdev": 0, "T80_mean": 50.21735116, @@ -13297,9 +13297,9 @@ }, "1:4:34": { "key": "1:4:34", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C32H20S3", + "smiles": "c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc(-c5cccs5)s4)s3)c3ccccc23)cc1", + "molecularWeight": 500.7130000000001, "SO_mean": 6.783909113, "SO_stdev": 0, "T80_mean": 9.469808163, @@ -13307,9 +13307,9 @@ }, "1:4:35": { "key": "1:4:35", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C24H16O2S4", + "smiles": "O=S(=O)(c1ccccc1)c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1", + "molecularWeight": 464.6580000000001, "SO_mean": 8.524031171, "SO_stdev": 0, "T80_mean": 42.82783761, @@ -13317,9 +13317,9 @@ }, "1:4:36": { "key": "1:4:36", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C23H20F3NO3S4", + "smiles": "CCN(CC)S(=O)(=O)c1ccc(OC(F)(F)F)cc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 543.6790000000002, "SO_mean": 4.525646087, "SO_stdev": 0, "T80_mean": 34.16665997, @@ -13327,9 +13327,9 @@ }, "1:4:37": { "key": "1:4:37", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C20H13FO3S3", + "smiles": "O=C(O)COc1cc(F)ccc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 416.5200000000001, "SO_mean": 7.746934713, "SO_stdev": 0, "T80_mean": 53.39094965, @@ -13337,9 +13337,9 @@ }, "1:4:38": { "key": "1:4:38", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C26H23NO3S3", + "smiles": "COc1ccc2c(c1)c(-c1ccc(-c3ccc(-c4cccs4)s3)s1)cn2C(=O)OC(C)(C)C", + "molecularWeight": 493.6750000000002, "SO_mean": 6.698557637, "SO_stdev": 0, "T80_mean": 15.00591191, @@ -13347,9 +13347,9 @@ }, "1:4:39": { "key": "1:4:39", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C19H11FN2S3", + "smiles": "N#Cc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c(F)c1N", + "molecularWeight": 382.51000000000005, "SO_mean": 8.490574028, "SO_stdev": 0, "T80_mean": 20.30980726, @@ -13357,9 +13357,9 @@ }, "1:4:40": { "key": "1:4:40", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C22H14S3", + "smiles": "c1csc(-c2ccc(-c3ccc(-c4ccc5ccccc5c4)s3)s2)c1", + "molecularWeight": 374.55500000000006, "SO_mean": 9.134553532, "SO_stdev": 0, "T80_mean": 35.68642709, @@ -13367,9 +13367,9 @@ }, "1:4:41": { "key": "1:4:41", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C18H13N3O2S3", + "smiles": "COC(=O)c1nc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cnc1N", + "molecularWeight": 399.5220000000001, "SO_mean": 9.032604549, "SO_stdev": 0, "T80_mean": 35.90036779, @@ -13377,9 +13377,9 @@ }, "1:4:42": { "key": "1:4:42", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C22H18N2O2S3", + "smiles": "O=[N+]([O-])c1ccc(N2CCCC2)c(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1", + "molecularWeight": 438.59900000000005, "SO_mean": 6.991717205, "SO_stdev": 0, "T80_mean": 20.06853768, @@ -13387,9 +13387,9 @@ }, "1:4:43": { "key": "1:4:43", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C20H16N2S4", + "smiles": "CNC(=S)Nc1ccccc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 412.63000000000005, "SO_mean": 5.911794703, "SO_stdev": 0, "T80_mean": 23.54218407, @@ -13397,9 +13397,9 @@ }, "1:4:44": { "key": "1:4:44", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C18H12N4S3", + "smiles": "Cc1cc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c2nnnn2c1", + "molecularWeight": 380.523, "SO_mean": 8.213182001, "SO_stdev": 0, "T80_mean": 20.58899812, @@ -13407,9 +13407,9 @@ }, "1:4:45": { "key": "1:4:45", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C26H16S3", + "smiles": "c1csc(-c2ccc(-c3ccc(-c4ccc5cc6ccccc6cc5c4)s3)s2)c1", + "molecularWeight": 424.61500000000007, "SO_mean": 10.37400417, "SO_stdev": 0, "T80_mean": 15.74351772, @@ -13417,9 +13417,9 @@ }, "1:4:46": { "key": "1:4:46", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C36H26S3Si", + "smiles": "c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)c2)cc1", + "molecularWeight": 582.8910000000002, "SO_mean": 7.092020429, "SO_stdev": 0, "T80_mean": 49.23731038, @@ -13427,9 +13427,9 @@ }, "1:4:47": { "key": "1:4:47", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C16H10OS3", + "smiles": "c1coc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1", + "molecularWeight": 314.456, "SO_mean": 7.916940926, "SO_stdev": 0, "T80_mean": 53.81418697, @@ -13437,9 +13437,9 @@ }, "1:4:48": { "key": "1:4:48", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C17H13N3S3", + "smiles": "Nc1cnc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1N", + "molecularWeight": 355.51300000000003, "SO_mean": 8.308386598, "SO_stdev": 0, "T80_mean": 35.17203685, @@ -13447,9 +13447,9 @@ }, "1:4:49": { "key": "1:4:49", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C23H22N2O2S4", + "smiles": "CN1CCN(S(=O)(=O)c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)cc2)CC1", + "molecularWeight": 486.7090000000002, "SO_mean": 8.120772625, "SO_stdev": 0, "T80_mean": 47.68282022, @@ -13457,9 +13457,9 @@ }, "1:4:50": { "key": "1:4:50", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C17H13N3S3", + "smiles": "Cc1nc(N)ncc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 355.51300000000003, "SO_mean": 6.894914, "SO_stdev": 0, "T80_mean": 33.90542264, @@ -13467,9 +13467,9 @@ }, "1:4:51": { "key": "1:4:51", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C19H10F4OS3", + "smiles": "Fc1cc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)ccc1OC(F)(F)F", + "molecularWeight": 426.48100000000005, "SO_mean": 7.284643998, "SO_stdev": 0, "T80_mean": 50.74916113, @@ -13477,9 +13477,9 @@ }, "1:4:52": { "key": "1:4:52", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C25H17FO2S3", + "smiles": "Oc1c(-c2ccc(-c3ccc(-c4cccs4)s3)s2)ccc(OCc2ccccc2)c1F", + "molecularWeight": 464.6080000000002, "SO_mean": 7.580929052, "SO_stdev": 0, "T80_mean": 42.72166304, @@ -13487,9 +13487,9 @@ }, "1:4:53": { "key": "1:4:53", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C21H17NO2S4", + "smiles": "O=S(=O)(c1cccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1)N1CCC1", + "molecularWeight": 443.64000000000016, "SO_mean": 7.276757478, "SO_stdev": 0, "T80_mean": 29.89778982, @@ -13497,9 +13497,9 @@ }, "1:4:54": { "key": "1:4:54", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C22H17N3OS3", + "smiles": "NCc1nc(Cc2ccccc2-c2ccc(-c3ccc(-c4cccs4)s3)s2)no1", + "molecularWeight": 435.5990000000001, "SO_mean": 4.355964915, "SO_stdev": 0, "T80_mean": 53.73255327, @@ -13507,9 +13507,9 @@ }, "1:4:55": { "key": "1:4:55", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C20H10F3NS3", + "smiles": "N#Cc1ccc(C(F)(F)F)cc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 417.50200000000007, "SO_mean": 6.396484859, "SO_stdev": 0, "T80_mean": 15.82601329, @@ -13517,9 +13517,9 @@ }, "1:4:56": { "key": "1:4:56", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C19H12N2S3", + "smiles": "N#Cc1cc(N)ccc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 364.52000000000004, "SO_mean": 7.4436105359999996, "SO_stdev": 0, "T80_mean": 21.0380415, @@ -13527,9 +13527,9 @@ }, "1:4:57": { "key": "1:4:57", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C19H10F3NO2S3", + "smiles": "O=[N+]([O-])c1cc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc(C(F)(F)F)c1", + "molecularWeight": 437.48900000000003, "SO_mean": 8.027004282, "SO_stdev": 0, "T80_mean": 20.46165696, @@ -13537,9 +13537,9 @@ }, "1:4:58": { "key": "1:4:58", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C21H12N2O2S3", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c2cccnc12", + "molecularWeight": 420.5400000000001, "SO_mean": 7.111669936, "SO_stdev": 0, "T80_mean": 7.508124507, @@ -13547,9 +13547,9 @@ }, "1:4:59": { "key": "1:4:59", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C21H18O2S4", + "smiles": "CCCS(=O)(=O)c1cccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1", + "molecularWeight": 430.6410000000001, "SO_mean": 7.367415013, "SO_stdev": 0, "T80_mean": 40.90054816, @@ -13557,9 +13557,9 @@ }, "1:4:60": { "key": "1:4:60", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C17H7F4NS3", + "smiles": "Fc1nc(F)c(F)c(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1F", + "molecularWeight": 397.44300000000004, "SO_mean": 7.237849412, "SO_stdev": 0, "T80_mean": 20.24701883, @@ -13567,9 +13567,9 @@ }, "1:4:61": { "key": "1:4:61", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C20H16N2O2S3", + "smiles": "COC(=O)c1cc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc(N)c1N", + "molecularWeight": 412.5610000000001, "SO_mean": 8.313087496, "SO_stdev": 0, "T80_mean": 12.88014382, @@ -13577,9 +13577,9 @@ }, "1:4:62": { "key": "1:4:62", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C26H27N3O4S3", + "smiles": "CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cn1", + "molecularWeight": 541.7200000000001, "SO_mean": 7.862879322, "SO_stdev": 0, "T80_mean": 15.05526777, @@ -13587,9 +13587,9 @@ }, "1:4:63": { "key": "1:4:63", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C26H16FNS3", + "smiles": "Fc1ccccc1-c1cc2cc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)ccc2[nH]1", + "molecularWeight": 457.62000000000006, "SO_mean": 9.866221126, "SO_stdev": 0, "T80_mean": 47.7196072, @@ -13597,9 +13597,9 @@ }, "1:4:64": { "key": "1:4:64", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C28H26OS3", + "smiles": "Oc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1C12CC3CC(CC(C3)C1)C2", + "molecularWeight": 474.71600000000035, "SO_mean": 8.009281874, "SO_stdev": 0, "T80_mean": 44.05600588, @@ -13607,9 +13607,9 @@ }, "1:4:65": { "key": "1:4:65", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C22H14N2OS3", + "smiles": "c1cncc(Oc2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)cn2)c1", + "molecularWeight": 418.56800000000004, "SO_mean": 7.778075566, "SO_stdev": 0, "T80_mean": 42.04043606, @@ -13617,9 +13617,9 @@ }, "1:4:66": { "key": "1:4:66", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C21H13FO2S3", + "smiles": "O=C(O)C=Cc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c(F)c1", + "molecularWeight": 412.53200000000004, "SO_mean": 10.17179161, "SO_stdev": 0, "T80_mean": 14.94528546, @@ -13627,9 +13627,9 @@ }, "1:4:67": { "key": "1:4:67", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C23H23NO2S4", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1", + "molecularWeight": 473.7100000000001, "SO_mean": 7.368184588, "SO_stdev": 0, "T80_mean": 33.76905746, @@ -13637,9 +13637,9 @@ }, "1:4:68": { "key": "1:4:68", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C25H14F3NO3S3", + "smiles": "O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1", + "molecularWeight": 529.5860000000002, "SO_mean": 7.916155088, "SO_stdev": 0, "T80_mean": 17.80597081, @@ -13647,9 +13647,9 @@ }, "1:4:69": { "key": "1:4:69", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C16H8N2S4", + "smiles": "N#Cc1csc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)n1", + "molecularWeight": 356.522, "SO_mean": 7.71527585, "SO_stdev": 0, "T80_mean": 18.38260668, @@ -13657,9 +13657,9 @@ }, "1:4:70": { "key": "1:4:70", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C25H25NO2S3", + "smiles": "CC(NC(=O)OC(C)(C)C)c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1", + "molecularWeight": 467.6810000000001, "SO_mean": 7.739663091, "SO_stdev": 0, "T80_mean": 57.06903383, @@ -13667,9 +13667,9 @@ }, "1:4:71": { "key": "1:4:71", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C25H21NO2S3", + "smiles": "CC(C)(C)OC(=O)n1ccc2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)cc21", + "molecularWeight": 463.6490000000001, "SO_mean": 7.897130898, "SO_stdev": 0, "T80_mean": 41.85693846, @@ -13677,9 +13677,9 @@ }, "1:4:72": { "key": "1:4:72", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C23H15NO2S4", + "smiles": "O=C(O)c1csc(Cc2ccccc2-c2ccc(-c3ccc(-c4cccs4)s3)s2)n1", + "molecularWeight": 465.64600000000013, "SO_mean": 4.21693378, "SO_stdev": 0, "T80_mean": 22.62417358, @@ -13687,9 +13687,9 @@ }, "1:4:73": { "key": "1:4:73", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C24H26S4", + "smiles": "CCCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 442.7400000000001, "SO_mean": 5.271922701, "SO_stdev": 0, "T80_mean": 38.64841463, @@ -13697,9 +13697,9 @@ }, "1:4:74": { "key": "1:4:74", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C30H29NO4S3", + "smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)ccc1O2", + "molecularWeight": 563.7660000000002, "SO_mean": 8.501298082, "SO_stdev": 0, "T80_mean": 27.38294863, @@ -13707,9 +13707,9 @@ }, "1:4:75": { "key": "1:4:75", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C21H19NO3S4", + "smiles": "CCNS(=O)(=O)c1cc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)ccc1OC", + "molecularWeight": 461.65500000000014, "SO_mean": 7.679877083, "SO_stdev": 0, "T80_mean": 24.03909608, @@ -13717,9 +13717,9 @@ }, "1:4:76": { "key": "1:4:76", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C23H22S4", + "smiles": "CCCCSCc1ccccc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 426.69700000000006, "SO_mean": 4.800610844, "SO_stdev": 0, "T80_mean": 42.61259992, @@ -13727,9 +13727,9 @@ }, "1:4:77": { "key": "1:4:77", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C31H24N2O3S3", + "smiles": "Cc1noc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)cc2)c1NC(=O)OC(C)c1ccccc1", + "molecularWeight": 568.7450000000002, "SO_mean": 9.943122988, "SO_stdev": 0, "T80_mean": 41.74271969, @@ -13737,9 +13737,9 @@ }, "1:4:78": { "key": "1:4:78", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C15H11N3S3", + "smiles": "Nc1cc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)[nH]n1", + "molecularWeight": 329.47499999999997, "SO_mean": 7.543347663, "SO_stdev": 0, "T80_mean": 29.49693956, @@ -13747,9 +13747,9 @@ }, "1:4:79": { "key": "1:4:79", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C36H42S3", + "smiles": "c1csc(-c2ccc(-c3ccc(-c4c(C5CCCCC5)cc(C5CCCCC5)cc4C4CCCCC4)s3)s2)c1", + "molecularWeight": 570.9330000000006, "SO_mean": 4.88379293, "SO_stdev": 0, "T80_mean": 45.85849491, @@ -13757,9 +13757,9 @@ }, "1:4:80": { "key": "1:4:80", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C23H22N2O2S4", + "smiles": "CC(C)(C)OC(=O)N1CCc2nc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)sc2C1", + "molecularWeight": 486.7090000000001, "SO_mean": 8.597220366, "SO_stdev": 0, "T80_mean": 36.21661069, @@ -13767,9 +13767,9 @@ }, "1:4:81": { "key": "1:4:81", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C18H12O2S3", + "smiles": "Oc1ccc(O)c(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1", + "molecularWeight": 356.493, "SO_mean": 5.812884027, "SO_stdev": 0, "T80_mean": 26.99416387, @@ -13777,9 +13777,9 @@ }, "1:4:82": { "key": "1:4:82", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C26H23FN2S3", + "smiles": "Cc1nc2cc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)c(F)cc2n1C1CCCCC1", + "molecularWeight": 478.6830000000003, "SO_mean": 8.06274428, "SO_stdev": 0, "T80_mean": 23.82937805, @@ -13787,9 +13787,9 @@ }, "1:4:83": { "key": "1:4:83", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C30H21NS3", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)cc2)cc1", + "molecularWeight": 491.7060000000001, "SO_mean": 10.42574834, "SO_stdev": 0, "T80_mean": 31.2175535, @@ -13797,9 +13797,9 @@ }, "1:4:84": { "key": "1:4:84", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C24H23NO2S3", + "smiles": "Cc1ccc(NC(=O)OC(C)(C)C)cc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 453.6540000000001, "SO_mean": 6.11824332, "SO_stdev": 0, "T80_mean": 16.77228617, @@ -13807,9 +13807,9 @@ }, "1:4:85": { "key": "1:4:85", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C24H21NO3S3", + "smiles": "COC(=O)c1ccc(N2CCOCC2)c(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1", + "molecularWeight": 467.63700000000006, "SO_mean": 6.145195389, "SO_stdev": 0, "T80_mean": 40.24473534, @@ -13817,9 +13817,9 @@ }, "1:4:86": { "key": "1:4:86", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C22H18O3S3", + "smiles": "CCOC(=O)COc1ccccc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 426.58400000000006, "SO_mean": 7.202691558, "SO_stdev": 0, "T80_mean": 40.75882876, @@ -13827,9 +13827,9 @@ }, "1:4:87": { "key": "1:4:87", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C21H16S3", + "smiles": "C=CCc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1", + "molecularWeight": 364.56, "SO_mean": 7.392515222, "SO_stdev": 0, "T80_mean": 56.10822656, @@ -13837,9 +13837,9 @@ }, "1:4:88": { "key": "1:4:88", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C23H19NOS3", + "smiles": "O=Cc1c(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cccc1N1CCCC1", + "molecularWeight": 421.6120000000002, "SO_mean": 6.274335667, "SO_stdev": 0, "T80_mean": 23.18176768, @@ -13847,9 +13847,9 @@ }, "1:4:89": { "key": "1:4:89", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C27H30S3", + "smiles": "CCCCCCCCCc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1", + "molecularWeight": 450.7380000000001, "SO_mean": 7.02245972, "SO_stdev": 0, "T80_mean": 48.99223061, @@ -13857,9 +13857,9 @@ }, "1:4:90": { "key": "1:4:90", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C22H18O3S3", + "smiles": "CCOc1c(OC)cc(C=O)cc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 426.58400000000006, "SO_mean": 5.390592532, "SO_stdev": 0, "T80_mean": 13.00943854, @@ -13867,9 +13867,9 @@ }, "1:4:91": { "key": "1:4:91", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C32H32S3", + "smiles": "CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1", + "molecularWeight": 512.8090000000002, "SO_mean": 5.556519586, "SO_stdev": 0, "T80_mean": 44.05981851, @@ -13877,9 +13877,9 @@ }, "1:4:92": { "key": "1:4:92", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C24H22O3S3", + "smiles": "COC(=O)c1cc(OCC(C)C)cc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1", + "molecularWeight": 454.6380000000001, "SO_mean": 6.924055642, "SO_stdev": 0, "T80_mean": 21.26960815, @@ -13887,9 +13887,9 @@ }, "1:4:93": { "key": "1:4:93", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C25H17FOS3", + "smiles": "OC(c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1)c1cccc(F)c1", + "molecularWeight": 448.6090000000001, "SO_mean": 7.980761704, "SO_stdev": 0, "T80_mean": 53.94590216, @@ -13897,9 +13897,9 @@ }, "1:4:94": { "key": "1:4:94", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C25H26N2O4S4", + "smiles": "CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1", + "molecularWeight": 546.7610000000002, "SO_mean": 7.776100032, "SO_stdev": 0, "T80_mean": 36.01733246, @@ -13907,9 +13907,9 @@ }, "1:4:95": { "key": "1:4:95", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C26H17F3OS3", + "smiles": "FC(F)(F)c1ccc(OCc2ccccc2)c(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1", + "molecularWeight": 498.61600000000016, "SO_mean": 4.258612528, "SO_stdev": 0, "T80_mean": 38.40045828, @@ -13917,9 +13917,9 @@ }, "1:4:96": { "key": "1:4:96", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C26H14O2S3", + "smiles": "O=C1c2ccccc2C(=O)c2cc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)ccc21", + "molecularWeight": 454.5970000000001, "SO_mean": 10.00549742, "SO_stdev": 0, "T80_mean": -6.844229365, @@ -13927,9 +13927,9 @@ }, "1:4:97": { "key": "1:4:97", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C24H24N2O3S3", + "smiles": "CCCNc1cc(OCCC)c(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1[N+](=O)[O-]", + "molecularWeight": 484.6680000000001, "SO_mean": 8.883001337, "SO_stdev": 0, "T80_mean": 20.66404285, @@ -13937,9 +13937,9 @@ }, "1:4:98": { "key": "1:4:98", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C19H13NOS3", + "smiles": "NC(=O)c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1", + "molecularWeight": 367.52, "SO_mean": 8.532497858, "SO_stdev": 0, "T80_mean": 62.47953145, @@ -13947,9 +13947,9 @@ }, "1:4:99": { "key": "1:4:99", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C21H16O3S3", + "smiles": "COc1cc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)ccc1CC(=O)O", + "molecularWeight": 412.55700000000013, "SO_mean": 8.065879818, "SO_stdev": 0, "T80_mean": 48.41472044, @@ -13957,9 +13957,9 @@ }, "1:4:100": { "key": "1:4:100", - "chemicalFormula": "C12H7OS", - "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 199.2, + "chemicalFormula": "C37H22OS3", + "smiles": "c1csc(-c2ccc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)s3)s2)c1", + "molecularWeight": 578.7830000000002, "SO_mean": 10.43641919, "SO_stdev": 0, "T80_mean": 38.91710068, @@ -13967,9 +13967,9 @@ }, "1:5:0": { "key": "1:5:0", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C10H8S", + "smiles": "c1ccc(-c2cccs2)cc1", + "molecularWeight": 160.24099999999999, "SO_mean": 0.67523928041, "SO_stdev": 0.6311184003296775, "T80_mean": 73.57711778383, @@ -13977,9 +13977,9 @@ }, "1:5:1": { "key": "1:5:1", - "chemicalFormula": "C20H30S2", - "smiles": "C1=CC=[C-]S1CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 334.6, + "chemicalFormula": "C20H20N2O3S", + "smiles": "CC(C)COc1cc(N)c([N+](=O)[O-])cc1-c1cccc(-c2cccs2)c1", + "molecularWeight": 368.4580000000001, "SO_mean": 1.340060949, "SO_stdev": 0, "T80_mean": 18.91623586, @@ -13987,9 +13987,9 @@ }, "1:5:2": { "key": "1:5:2", - "chemicalFormula": "C15H19N3S", - "smiles": "C1=CC=[C-]S1CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 273.4, + "chemicalFormula": "C26H34S2", + "smiles": "CCCCCCCCCCCCc1ccsc1-c1cccc(-c2cccs2)c1", + "molecularWeight": 410.69200000000006, "SO_mean": 0.364880423, "SO_stdev": 0, "T80_mean": 101.7759066, @@ -13997,9 +13997,9 @@ }, "1:5:3": { "key": "1:5:3", - "chemicalFormula": "C19H21NO3S", - "smiles": "C1=CC=[C-]S1CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 343.4, + "chemicalFormula": "C20H18FNOS", + "smiles": "CCCNC(=O)c1cc(F)ccc1-c1cccc(-c2cccs2)c1", + "molecularWeight": 339.435, "SO_mean": 0.214829714, "SO_stdev": 0, "T80_mean": 94.99827123, @@ -14007,9 +14007,9 @@ }, "1:5:4": { "key": "1:5:4", - "chemicalFormula": "C15H13NO2S", - "smiles": "C1=CC=[C-]S1CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 271.29999999999995, + "chemicalFormula": "C16H11FS", + "smiles": "Fc1cccc(-c2cccc(-c3cccs3)c2)c1", + "molecularWeight": 254.329, "SO_mean": 0.266494621, "SO_stdev": 0, "T80_mean": 92.54209301, @@ -14017,9 +14017,9 @@ }, "1:5:5": { "key": "1:5:5", - "chemicalFormula": "C28H18S", - "smiles": "C1=CC=[C-]S1C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 386.5, + "chemicalFormula": "C15H15N3O2S2", + "smiles": "CN(C)S(=O)(=O)n1cnc(-c2cccc(-c3cccs3)c2)c1", + "molecularWeight": 333.43800000000005, "SO_mean": 0.19763872, "SO_stdev": 0, "T80_mean": 105.3285313, @@ -14027,9 +14027,9 @@ }, "1:5:6": { "key": "1:5:6", - "chemicalFormula": "C24H20O2S", - "smiles": "C1=CC=[C-]S1C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 372.5, + "chemicalFormula": "C22H15NO3S", + "smiles": "O=[N+]([O-])c1ccc(Oc2ccccc2-c2cccc(-c3cccs3)c2)cc1", + "molecularWeight": 373.43300000000005, "SO_mean": 0.405409516, "SO_stdev": 0, "T80_mean": 51.8394159, @@ -14037,9 +14037,9 @@ }, "1:5:7": { "key": "1:5:7", - "chemicalFormula": "C15H13NOS2", - "smiles": "C1=CC=[C-]S1COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 287.4, + "chemicalFormula": "C21H23N3S", + "smiles": "Cc1cc(N2CCN(C)CC2)ncc1-c1cccc(-c2cccs2)c1", + "molecularWeight": 349.50300000000004, "SO_mean": 0.614925988, "SO_stdev": 0, "T80_mean": 84.7061163, @@ -14047,9 +14047,9 @@ }, "1:5:8": { "key": "1:5:8", - "chemicalFormula": "C16H17NO2S", - "smiles": "C1=CC=[C-]S1CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 299.4, + "chemicalFormula": "C18H14N2O4S", + "smiles": "COC(=O)c1cc(-c2cccc(-c3cccs3)c2)c(N)c([N+](=O)[O-])c1", + "molecularWeight": 354.3870000000001, "SO_mean": 1.423870061, "SO_stdev": 0, "T80_mean": 1.890213865, @@ -14057,9 +14057,9 @@ }, "1:5:9": { "key": "1:5:9", - "chemicalFormula": "C22H25NO4S", - "smiles": "C1=CC=[C-]S1CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 399.5, + "chemicalFormula": "C28H21FS2", + "smiles": "Cc1ccc(-c2cccc(-c3cccs3)c2)cc1Cc1ccc(-c2ccc(F)cc2)s1", + "molecularWeight": 440.6080000000002, "SO_mean": 0.957274338, "SO_stdev": 0, "T80_mean": 66.34359863, @@ -14067,9 +14067,9 @@ }, "1:5:10": { "key": "1:5:10", - "chemicalFormula": "C24H28S", - "smiles": "C1=CC=[C-]S1CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 348.5, + "chemicalFormula": "C17H10N2O6S", + "smiles": "O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-c1cccc(-c2cccs2)c1", + "molecularWeight": 370.34200000000004, "SO_mean": 0.562637774, "SO_stdev": 0, "T80_mean": 33.04142519, @@ -14077,9 +14077,9 @@ }, "1:5:11": { "key": "1:5:11", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C19H13NS3", + "smiles": "S=c1[nH]c(-c2ccc(-c3cccc(-c4cccs4)c3)cc2)cs1", + "molecularWeight": 351.521, "SO_mean": 1.785533057, "SO_stdev": 0, "T80_mean": 77.13885728, @@ -14087,9 +14087,9 @@ }, "1:5:12": { "key": "1:5:12", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C30H24O2S", + "smiles": "c1ccc(COc2cc(OCc3ccccc3)cc(-c3cccc(-c4cccs4)c3)c2)cc1", + "molecularWeight": 448.5870000000001, "SO_mean": 0.237271241, "SO_stdev": 0, "T80_mean": 49.5920084, @@ -14097,9 +14097,9 @@ }, "1:5:13": { "key": "1:5:13", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C18H12N2OS", + "smiles": "O=c1[nH]cnc2cc(-c3cccc(-c4cccs4)c3)ccc12", + "molecularWeight": 304.374, "SO_mean": 0.335371191, "SO_stdev": 0, "T80_mean": 55.43582443, @@ -14107,9 +14107,9 @@ }, "1:5:14": { "key": "1:5:14", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C19H16O3S", + "smiles": "COC(=O)c1ccc(OC)c(-c2cccc(-c3cccs3)c2)c1", + "molecularWeight": 324.401, "SO_mean": 0.225039067, "SO_stdev": 0, "T80_mean": 83.51612223, @@ -14117,9 +14117,9 @@ }, "1:5:15": { "key": "1:5:15", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C22H19NO2S", + "smiles": "CCOC(=O)Cn1ccc2cc(-c3cccc(-c4cccs4)c3)ccc21", + "molecularWeight": 361.46600000000007, "SO_mean": 0.26344526, "SO_stdev": 0, "T80_mean": 84.71519646, @@ -14127,9 +14127,9 @@ }, "1:5:16": { "key": "1:5:16", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C19H18S", + "smiles": "Cc1cc(C)c(-c2cccc(-c3cccs3)c2)cc1C", + "molecularWeight": 278.4200000000001, "SO_mean": 0.237258828, "SO_stdev": 0, "T80_mean": 91.89674818, @@ -14137,9 +14137,9 @@ }, "1:5:17": { "key": "1:5:17", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H15NO5S2", + "smiles": "Nc1c(S(=O)(=O)O)cc(-c2cccc(-c3cccs3)c2)c2c1C(=O)c1ccccc1C2=O", + "molecularWeight": 461.5200000000002, "SO_mean": 1.693404255, "SO_stdev": 0, "T80_mean": 25.1598568, @@ -14147,9 +14147,9 @@ }, "1:5:18": { "key": "1:5:18", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C25H25NO3S", + "smiles": "CC(C)(C)OC(=O)CN1C(=O)CCc2cc(-c3cccc(-c4cccs4)c3)ccc21", + "molecularWeight": 419.54600000000005, "SO_mean": 0.482474143, "SO_stdev": 0, "T80_mean": 94.35189077, @@ -14157,9 +14157,9 @@ }, "1:5:19": { "key": "1:5:19", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C18H18N2O2S3", + "smiles": "O=S(=O)(c1ccc(-c2cccc(-c3cccs3)c2)s1)N1CCNCC1", + "molecularWeight": 390.5550000000002, "SO_mean": 0.897748332, "SO_stdev": 0, "T80_mean": 104.9815772, @@ -14167,9 +14167,9 @@ }, "1:5:20": { "key": "1:5:20", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C23H22N2O3S", + "smiles": "O=C(NC1CCCCC1)c1ccc(-c2cccc(-c3cccs3)c2)c([N+](=O)[O-])c1", + "molecularWeight": 406.5070000000001, "SO_mean": 0.469659168, "SO_stdev": 0, "T80_mean": 52.55641922, @@ -14177,9 +14177,9 @@ }, "1:5:21": { "key": "1:5:21", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C32H31FN4O2S", + "smiles": "COc1cc2c(Nc3ccc(-c4cccc(-c5cccs5)c4)cc3F)ncnc2cc1OCC1CCN(C)CC1", + "molecularWeight": 554.6910000000001, "SO_mean": 3.502656249, "SO_stdev": 0, "T80_mean": 52.43112323, @@ -14187,9 +14187,9 @@ }, "1:5:22": { "key": "1:5:22", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H20N2O3S", + "smiles": "COc1ccc(CNc2ccc([N+](=O)[O-])cc2-c2cccc(-c3cccs3)c2)cc1", + "molecularWeight": 416.50200000000007, "SO_mean": 2.457529005, "SO_stdev": 0, "T80_mean": 18.55762241, @@ -14197,9 +14197,9 @@ }, "1:5:23": { "key": "1:5:23", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C21H17NO2S", + "smiles": "CCOC(=O)c1[nH]c2ccccc2c1-c1cccc(-c2cccs2)c1", + "molecularWeight": 347.439, "SO_mean": 0.807008292, "SO_stdev": 0, "T80_mean": 80.76274222, @@ -14207,9 +14207,9 @@ }, "1:5:24": { "key": "1:5:24", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C23H16FNOS", + "smiles": "O=C(Nc1ccccc1)c1cc(F)ccc1-c1cccc(-c2cccs2)c1", + "molecularWeight": 373.45200000000006, "SO_mean": 0.292619675, "SO_stdev": 0, "T80_mean": 55.59851149, @@ -14217,9 +14217,9 @@ }, "1:5:25": { "key": "1:5:25", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C21H17NOS2", + "smiles": "COc1ccc(-c2csc(C)n2)cc1-c1cccc(-c2cccs2)c1", + "molecularWeight": 363.50700000000006, "SO_mean": 0.396217711, "SO_stdev": 0, "T80_mean": 88.28928755, @@ -14227,9 +14227,9 @@ }, "1:5:26": { "key": "1:5:26", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H15N3O3S", + "smiles": "O=[N+]([O-])c1cccc(-c2nc(-c3ccc(-c4cccc(-c5cccs5)c4)cc3)no2)c1", + "molecularWeight": 425.4690000000001, "SO_mean": 0.75121639, "SO_stdev": 0, "T80_mean": 40.83096643, @@ -14237,9 +14237,9 @@ }, "1:5:27": { "key": "1:5:27", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C34H22S", + "smiles": "c1cc(-c2cccs2)cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c1", + "molecularWeight": 462.61700000000013, "SO_mean": 2.14273863, "SO_stdev": 0, "T80_mean": 8.972684418, @@ -14247,9 +14247,9 @@ }, "1:5:28": { "key": "1:5:28", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C25H17NO2S", + "smiles": "Cc1cc(-c2cccc(-c3cccs3)c2)c2c(c1N)C(=O)c1ccccc1C2=O", + "molecularWeight": 395.4830000000002, "SO_mean": 1.939217647, "SO_stdev": 0, "T80_mean": 26.13038638, @@ -14257,9 +14257,9 @@ }, "1:5:29": { "key": "1:5:29", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C15H12S2", + "smiles": "Cc1ccc(-c2cccc(-c3cccs3)c2)s1", + "molecularWeight": 256.395, "SO_mean": 0.723657447, "SO_stdev": 0, "T80_mean": 97.58345089, @@ -14267,9 +14267,9 @@ }, "1:5:30": { "key": "1:5:30", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C25H22O2S", + "smiles": "c1ccc(COCCOc2ccccc2-c2cccc(-c3cccs3)c2)cc1", + "molecularWeight": 386.5160000000001, "SO_mean": 0.315952441, "SO_stdev": 0, "T80_mean": 80.21919087, @@ -14277,9 +14277,9 @@ }, "1:5:31": { "key": "1:5:31", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C32H24N2S", + "smiles": "c1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(-c3cccc(-c4cccs4)c3)c2)cc1", + "molecularWeight": 468.62500000000017, "SO_mean": 0.26245252, "SO_stdev": 0, "T80_mean": 61.87060124, @@ -14287,9 +14287,9 @@ }, "1:5:32": { "key": "1:5:32", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C19H14N2S", + "smiles": "Nc1ccc2cccc(-c3cccc(-c4cccs4)c3)c2n1", + "molecularWeight": 302.40200000000004, "SO_mean": 0.73257802, "SO_stdev": 0, "T80_mean": 88.73675513, @@ -14297,9 +14297,9 @@ }, "1:5:33": { "key": "1:5:33", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H25NO4S", + "smiles": "CC(C)(C)OC(=O)NC(Cc1ccc(-c2cccc(-c3cccs3)c2)cc1)C(=O)O", + "molecularWeight": 423.5340000000001, "SO_mean": 0.189469156, "SO_stdev": 0, "T80_mean": 94.73784636, @@ -14307,9 +14307,9 @@ }, "1:5:34": { "key": "1:5:34", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C30H20S", + "smiles": "c1ccc(-c2c3ccccc3c(-c3cccc(-c4cccs4)c3)c3ccccc23)cc1", + "molecularWeight": 412.5570000000001, "SO_mean": 1.87412264, "SO_stdev": 0, "T80_mean": 44.55519279, @@ -14317,9 +14317,9 @@ }, "1:5:35": { "key": "1:5:35", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C22H16O2S2", + "smiles": "O=S(=O)(c1ccccc1)c1ccc(-c2cccc(-c3cccs3)c2)cc1", + "molecularWeight": 376.502, "SO_mean": 0.427688406, "SO_stdev": 0, "T80_mean": 75.37078485, @@ -14327,9 +14327,9 @@ }, "1:5:36": { "key": "1:5:36", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C21H20F3NO3S2", + "smiles": "CCN(CC)S(=O)(=O)c1ccc(OC(F)(F)F)cc1-c1cccc(-c2cccs2)c1", + "molecularWeight": 455.52300000000014, "SO_mean": 0.203272632, "SO_stdev": 0, "T80_mean": 100.5630639, @@ -14337,9 +14337,9 @@ }, "1:5:37": { "key": "1:5:37", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C18H13FO3S", + "smiles": "O=C(O)COc1cc(F)ccc1-c1cccc(-c2cccs2)c1", + "molecularWeight": 328.36400000000003, "SO_mean": 0.244703695, "SO_stdev": 0, "T80_mean": 95.15082409, @@ -14347,9 +14347,9 @@ }, "1:5:38": { "key": "1:5:38", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H23NO3S", + "smiles": "COc1ccc2c(c1)c(-c1cccc(-c3cccs3)c1)cn2C(=O)OC(C)(C)C", + "molecularWeight": 405.5190000000002, "SO_mean": 0.449072176, "SO_stdev": 0, "T80_mean": 80.72981513, @@ -14357,9 +14357,9 @@ }, "1:5:39": { "key": "1:5:39", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C17H11FN2S", + "smiles": "N#Cc1ccc(-c2cccc(-c3cccs3)c2)c(F)c1N", + "molecularWeight": 294.35400000000004, "SO_mean": 0.523008155, "SO_stdev": 0, "T80_mean": 98.62496721, @@ -14367,9 +14367,9 @@ }, "1:5:40": { "key": "1:5:40", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C20H14S", + "smiles": "c1cc(-c2ccc3ccccc3c2)cc(-c2cccs2)c1", + "molecularWeight": 286.399, "SO_mean": 0.415539783, "SO_stdev": 0, "T80_mean": 78.85483636, @@ -14377,9 +14377,9 @@ }, "1:5:41": { "key": "1:5:41", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C16H13N3O2S", + "smiles": "COC(=O)c1nc(-c2cccc(-c3cccs3)c2)cnc1N", + "molecularWeight": 311.3660000000001, "SO_mean": 1.294392123, "SO_stdev": 0, "T80_mean": 64.96517839, @@ -14387,9 +14387,9 @@ }, "1:5:42": { "key": "1:5:42", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C20H18N2O2S", + "smiles": "O=[N+]([O-])c1ccc(N2CCCC2)c(-c2cccc(-c3cccs3)c2)c1", + "molecularWeight": 350.443, "SO_mean": 1.842860206, "SO_stdev": 0, "T80_mean": 29.01853242, @@ -14397,9 +14397,9 @@ }, "1:5:43": { "key": "1:5:43", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C18H16N2S2", + "smiles": "CNC(=S)Nc1ccccc1-c1cccc(-c2cccs2)c1", + "molecularWeight": 324.474, "SO_mean": 0.382652026, "SO_stdev": 0, "T80_mean": 38.09372762, @@ -14407,9 +14407,9 @@ }, "1:5:44": { "key": "1:5:44", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C16H12N4S", + "smiles": "Cc1cc(-c2cccc(-c3cccs3)c2)c2nnnn2c1", + "molecularWeight": 292.367, "SO_mean": 0.566068945, "SO_stdev": 0, "T80_mean": 99.14212714, @@ -14417,9 +14417,9 @@ }, "1:5:45": { "key": "1:5:45", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H16S", + "smiles": "c1cc(-c2ccc3cc4ccccc4cc3c2)cc(-c2cccs2)c1", + "molecularWeight": 336.459, "SO_mean": 1.080506466, "SO_stdev": 0, "T80_mean": 51.10431417, @@ -14427,9 +14427,9 @@ }, "1:5:46": { "key": "1:5:46", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C34H26SSi", + "smiles": "c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3cccc(-c4cccs4)c3)c2)cc1", + "molecularWeight": 494.7350000000002, "SO_mean": 0.247673684, "SO_stdev": 0, "T80_mean": 48.12970467, @@ -14437,9 +14437,9 @@ }, "1:5:47": { "key": "1:5:47", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C14H10OS", + "smiles": "c1cc(-c2ccco2)cc(-c2cccs2)c1", + "molecularWeight": 226.29999999999998, "SO_mean": 0.445531711, "SO_stdev": 0, "T80_mean": 104.8402938, @@ -14447,9 +14447,9 @@ }, "1:5:48": { "key": "1:5:48", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C15H13N3S", + "smiles": "Nc1cnc(-c2cccc(-c3cccs3)c2)cc1N", + "molecularWeight": 267.357, "SO_mean": 0.666753026, "SO_stdev": 0, "T80_mean": 81.69178705, @@ -14457,9 +14457,9 @@ }, "1:5:49": { "key": "1:5:49", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C21H22N2O2S2", + "smiles": "CN1CCN(S(=O)(=O)c2ccc(-c3cccc(-c4cccs4)c3)cc2)CC1", + "molecularWeight": 398.5530000000001, "SO_mean": 0.338431385, "SO_stdev": 0, "T80_mean": 85.25614612, @@ -14467,9 +14467,9 @@ }, "1:5:50": { "key": "1:5:50", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C15H13N3S", + "smiles": "Cc1nc(N)ncc1-c1cccc(-c2cccs2)c1", + "molecularWeight": 267.357, "SO_mean": 0.241482484, "SO_stdev": 0, "T80_mean": 79.72558724, @@ -14477,9 +14477,9 @@ }, "1:5:51": { "key": "1:5:51", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C17H10F4OS", + "smiles": "Fc1cc(-c2cccc(-c3cccs3)c2)ccc1OC(F)(F)F", + "molecularWeight": 338.325, "SO_mean": 0.218231694, "SO_stdev": 0, "T80_mean": 93.36297777, @@ -14487,9 +14487,9 @@ }, "1:5:52": { "key": "1:5:52", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C23H17FO2S", + "smiles": "Oc1c(-c2cccc(-c3cccs3)c2)ccc(OCc2ccccc2)c1F", + "molecularWeight": 376.4520000000001, "SO_mean": 0.303288803, "SO_stdev": 0, "T80_mean": 77.49097274, @@ -14497,9 +14497,9 @@ }, "1:5:53": { "key": "1:5:53", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C19H17NO2S2", + "smiles": "O=S(=O)(c1cccc(-c2cccc(-c3cccs3)c2)c1)N1CCC1", + "molecularWeight": 355.48400000000015, "SO_mean": 0.227166275, "SO_stdev": 0, "T80_mean": 92.57466215, @@ -14507,9 +14507,9 @@ }, "1:5:54": { "key": "1:5:54", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C20H17N3OS", + "smiles": "NCc1nc(Cc2ccccc2-c2cccc(-c3cccs3)c2)no1", + "molecularWeight": 347.44300000000004, "SO_mean": 0.240767448, "SO_stdev": 0, "T80_mean": 100.5325206, @@ -14517,9 +14517,9 @@ }, "1:5:55": { "key": "1:5:55", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C18H10F3NS", + "smiles": "N#Cc1ccc(C(F)(F)F)cc1-c1cccc(-c2cccs2)c1", + "molecularWeight": 329.346, "SO_mean": 0.282822762, "SO_stdev": 0, "T80_mean": 82.59167554, @@ -14527,9 +14527,9 @@ }, "1:5:56": { "key": "1:5:56", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C17H12N2S", + "smiles": "N#Cc1cc(N)ccc1-c1cccc(-c2cccs2)c1", + "molecularWeight": 276.36400000000003, "SO_mean": 0.612545697, "SO_stdev": 0, "T80_mean": 94.05812535, @@ -14537,9 +14537,9 @@ }, "1:5:57": { "key": "1:5:57", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C17H10F3NO2S", + "smiles": "O=[N+]([O-])c1cc(-c2cccc(-c3cccs3)c2)cc(C(F)(F)F)c1", + "molecularWeight": 349.333, "SO_mean": 0.338166585, "SO_stdev": 0, "T80_mean": 25.0358945, @@ -14547,9 +14547,9 @@ }, "1:5:58": { "key": "1:5:58", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C19H12N2O2S", + "smiles": "O=[N+]([O-])c1ccc(-c2cccc(-c3cccs3)c2)c2cccnc12", + "molecularWeight": 332.38400000000007, "SO_mean": 0.973063277, "SO_stdev": 0, "T80_mean": 34.46095202, @@ -14557,9 +14557,9 @@ }, "1:5:59": { "key": "1:5:59", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C19H18O2S2", + "smiles": "CCCS(=O)(=O)c1cccc(-c2cccc(-c3cccs3)c2)c1", + "molecularWeight": 342.485, "SO_mean": 0.23487198, "SO_stdev": 0, "T80_mean": 92.19065253, @@ -14567,9 +14567,9 @@ }, "1:5:60": { "key": "1:5:60", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C15H7F4NS", + "smiles": "Fc1nc(F)c(F)c(-c2cccc(-c3cccs3)c2)c1F", + "molecularWeight": 309.28700000000003, "SO_mean": 0.2069958, "SO_stdev": 0, "T80_mean": 80.99661805, @@ -14577,9 +14577,9 @@ }, "1:5:61": { "key": "1:5:61", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C18H16N2O2S", + "smiles": "COC(=O)c1cc(-c2cccc(-c3cccs3)c2)cc(N)c1N", + "molecularWeight": 324.4050000000001, "SO_mean": 0.945991556, "SO_stdev": 0, "T80_mean": 76.33138283, @@ -14587,9 +14587,9 @@ }, "1:5:62": { "key": "1:5:62", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H27N3O4S", + "smiles": "CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2cccc(-c3cccs3)c2)cn1", + "molecularWeight": 453.56400000000014, "SO_mean": 0.35994123, "SO_stdev": 0, "T80_mean": 79.29975208, @@ -14597,9 +14597,9 @@ }, "1:5:63": { "key": "1:5:63", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H16FNS", + "smiles": "Fc1ccccc1-c1cc2cc(-c3cccc(-c4cccs4)c3)ccc2[nH]1", + "molecularWeight": 369.464, "SO_mean": 1.673062925, "SO_stdev": 0, "T80_mean": 58.50525354, @@ -14607,9 +14607,9 @@ }, "1:5:64": { "key": "1:5:64", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C26H26OS", + "smiles": "Oc1ccc(-c2cccc(-c3cccs3)c2)cc1C12CC3CC(CC(C3)C1)C2", + "molecularWeight": 386.5600000000003, "SO_mean": 0.276665344, "SO_stdev": 0, "T80_mean": 96.43842685, @@ -14617,9 +14617,9 @@ }, "1:5:65": { "key": "1:5:65", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C20H14N2OS", + "smiles": "c1cncc(Oc2ccc(-c3cccc(-c4cccs4)c3)cn2)c1", + "molecularWeight": 330.41200000000003, "SO_mean": 0.315637258, "SO_stdev": 0, "T80_mean": 65.44971851, @@ -14627,9 +14627,9 @@ }, "1:5:66": { "key": "1:5:66", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C19H13FO2S", + "smiles": "O=C(O)C=Cc1ccc(-c2cccc(-c3cccs3)c2)c(F)c1", + "molecularWeight": 324.37600000000003, "SO_mean": 1.828860738, "SO_stdev": 0, "T80_mean": 74.95856947, @@ -14637,9 +14637,9 @@ }, "1:5:67": { "key": "1:5:67", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C21H23NO2S2", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(-c2cccc(-c3cccs3)c2)c1", + "molecularWeight": 385.55400000000003, "SO_mean": 0.220863833, "SO_stdev": 0, "T80_mean": 91.21004725, @@ -14647,9 +14647,9 @@ }, "1:5:68": { "key": "1:5:68", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C23H14F3NO3S", + "smiles": "O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2cccc(-c3cccs3)c2)cc1", + "molecularWeight": 441.4300000000001, "SO_mean": 0.566118024, "SO_stdev": 0, "T80_mean": 31.77367163, @@ -14657,9 +14657,9 @@ }, "1:5:69": { "key": "1:5:69", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C14H8N2S2", + "smiles": "N#Cc1csc(-c2cccc(-c3cccs3)c2)n1", + "molecularWeight": 268.366, "SO_mean": 0.549261084, "SO_stdev": 0, "T80_mean": 91.6082695, @@ -14667,9 +14667,9 @@ }, "1:5:70": { "key": "1:5:70", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C23H25NO2S", + "smiles": "CC(NC(=O)OC(C)(C)C)c1ccc(-c2cccc(-c3cccs3)c2)cc1", + "molecularWeight": 379.52500000000003, "SO_mean": 0.198749165, "SO_stdev": 0, "T80_mean": 95.41406984, @@ -14677,9 +14677,9 @@ }, "1:5:71": { "key": "1:5:71", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C23H21NO2S", + "smiles": "CC(C)(C)OC(=O)n1ccc2ccc(-c3cccc(-c4cccs4)c3)cc21", + "molecularWeight": 375.49300000000005, "SO_mean": 0.578847412, "SO_stdev": 0, "T80_mean": 86.21748375, @@ -14687,9 +14687,9 @@ }, "1:5:72": { "key": "1:5:72", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C21H15NO2S2", + "smiles": "O=C(O)c1csc(Cc2ccccc2-c2cccc(-c3cccs3)c2)n1", + "molecularWeight": 377.49000000000007, "SO_mean": 0.160972495, "SO_stdev": 0, "T80_mean": 83.50117716, @@ -14697,9 +14697,9 @@ }, "1:5:73": { "key": "1:5:73", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C22H26S2", + "smiles": "CCCCCCCCc1ccsc1-c1cccc(-c2cccs2)c1", + "molecularWeight": 354.5840000000001, "SO_mean": 0.359801359, "SO_stdev": 0, "T80_mean": 101.5243902, @@ -14707,9 +14707,9 @@ }, "1:5:74": { "key": "1:5:74", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C28H29NO4S", + "smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(-c3cccc(-c4cccs4)c3)ccc1O2", + "molecularWeight": 475.6100000000001, "SO_mean": 0.388936535, "SO_stdev": 0, "T80_mean": 82.54033269, @@ -14717,9 +14717,9 @@ }, "1:5:75": { "key": "1:5:75", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C19H19NO3S2", + "smiles": "CCNS(=O)(=O)c1cc(-c2cccc(-c3cccs3)c2)ccc1OC", + "molecularWeight": 373.4990000000001, "SO_mean": 0.320100869, "SO_stdev": 0, "T80_mean": 83.65238881, @@ -14727,9 +14727,9 @@ }, "1:5:76": { "key": "1:5:76", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C21H22S2", + "smiles": "CCCCSCc1ccccc1-c1cccc(-c2cccs2)c1", + "molecularWeight": 338.541, "SO_mean": 0.292341487, "SO_stdev": 0, "T80_mean": 98.16503429, @@ -14737,9 +14737,9 @@ }, "1:5:77": { "key": "1:5:77", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C29H24N2O3S", + "smiles": "Cc1noc(-c2ccc(-c3cccc(-c4cccs4)c3)cc2)c1NC(=O)OC(C)c1ccccc1", + "molecularWeight": 480.58900000000017, "SO_mean": 1.409750124, "SO_stdev": 0, "T80_mean": 77.46245143, @@ -14747,9 +14747,9 @@ }, "1:5:78": { "key": "1:5:78", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C13H11N3S", + "smiles": "Nc1cc(-c2cccc(-c3cccs3)c2)[nH]n1", + "molecularWeight": 241.31900000000002, "SO_mean": 0.234327043, "SO_stdev": 0, "T80_mean": 98.08223862, @@ -14757,9 +14757,9 @@ }, "1:5:79": { "key": "1:5:79", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C34H42S", + "smiles": "c1cc(-c2cccs2)cc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c1", + "molecularWeight": 482.7770000000004, "SO_mean": 0.255880142, "SO_stdev": 0, "T80_mean": 97.34732163, @@ -14767,9 +14767,9 @@ }, "1:5:80": { "key": "1:5:80", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C21H22N2O2S2", + "smiles": "CC(C)(C)OC(=O)N1CCc2nc(-c3cccc(-c4cccs4)c3)sc2C1", + "molecularWeight": 398.5530000000001, "SO_mean": 1.08377187, "SO_stdev": 0, "T80_mean": 97.63148762, @@ -14777,9 +14777,9 @@ }, "1:5:81": { "key": "1:5:81", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C16H12O2S", + "smiles": "Oc1ccc(O)c(-c2cccc(-c3cccs3)c2)c1", + "molecularWeight": 268.337, "SO_mean": 0.488496232, "SO_stdev": 0, "T80_mean": 89.64839188, @@ -14787,9 +14787,9 @@ }, "1:5:82": { "key": "1:5:82", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H23FN2S", + "smiles": "Cc1nc2cc(-c3cccc(-c4cccs4)c3)c(F)cc2n1C1CCCCC1", + "molecularWeight": 390.52700000000027, "SO_mean": 0.346355633, "SO_stdev": 0, "T80_mean": 74.91444181, @@ -14797,9 +14797,9 @@ }, "1:5:83": { "key": "1:5:83", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C28H21NS", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(-c3cccc(-c4cccs4)c3)cc2)cc1", + "molecularWeight": 403.55000000000007, "SO_mean": 2.493898331, "SO_stdev": 0, "T80_mean": 46.56638074, @@ -14807,9 +14807,9 @@ }, "1:5:84": { "key": "1:5:84", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C22H23NO2S", + "smiles": "Cc1ccc(NC(=O)OC(C)(C)C)cc1-c1cccc(-c2cccs2)c1", + "molecularWeight": 365.49800000000005, "SO_mean": 0.233303503, "SO_stdev": 0, "T80_mean": 90.82118665, @@ -14817,9 +14817,9 @@ }, "1:5:85": { "key": "1:5:85", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C22H21NO3S", + "smiles": "COC(=O)c1ccc(N2CCOCC2)c(-c2cccc(-c3cccs3)c2)c1", + "molecularWeight": 379.481, "SO_mean": 0.883579101, "SO_stdev": 0, "T80_mean": 85.58461859, @@ -14827,9 +14827,9 @@ }, "1:5:86": { "key": "1:5:86", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C20H18O3S", + "smiles": "CCOC(=O)COc1ccccc1-c1cccc(-c2cccs2)c1", + "molecularWeight": 338.428, "SO_mean": 0.195315161, "SO_stdev": 0, "T80_mean": 93.6212632, @@ -14837,9 +14837,9 @@ }, "1:5:87": { "key": "1:5:87", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C19H16S", + "smiles": "C=CCc1ccc(-c2cccc(-c3cccs3)c2)cc1", + "molecularWeight": 276.404, "SO_mean": 0.204945634, "SO_stdev": 0, "T80_mean": 83.58575555, @@ -14847,9 +14847,9 @@ }, "1:5:88": { "key": "1:5:88", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C21H19NOS", + "smiles": "O=Cc1c(-c2cccc(-c3cccs3)c2)cccc1N1CCCC1", + "molecularWeight": 333.4560000000002, "SO_mean": 1.347056395, "SO_stdev": 0, "T80_mean": 50.91770978, @@ -14857,9 +14857,9 @@ }, "1:5:89": { "key": "1:5:89", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C25H30S", + "smiles": "CCCCCCCCCc1ccc(-c2cccc(-c3cccs3)c2)cc1", + "molecularWeight": 362.58200000000005, "SO_mean": 0.273379764, "SO_stdev": 0, "T80_mean": 93.83329451, @@ -14867,9 +14867,9 @@ }, "1:5:90": { "key": "1:5:90", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C20H18O3S", + "smiles": "CCOc1c(OC)cc(C=O)cc1-c1cccc(-c2cccs2)c1", + "molecularWeight": 338.428, "SO_mean": 0.339681522, "SO_stdev": 0, "T80_mean": 89.18601982, @@ -14877,9 +14877,9 @@ }, "1:5:91": { "key": "1:5:91", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C30H32S", + "smiles": "CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2cccc(-c3cccs3)c2)cc1", + "molecularWeight": 424.6530000000001, "SO_mean": 0.316692261, "SO_stdev": 0, "T80_mean": 69.32217511, @@ -14887,9 +14887,9 @@ }, "1:5:92": { "key": "1:5:92", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C22H22O3S", + "smiles": "COC(=O)c1cc(OCC(C)C)cc(-c2cccc(-c3cccs3)c2)c1", + "molecularWeight": 366.4820000000001, "SO_mean": 0.384873357, "SO_stdev": 0, "T80_mean": 80.93164684, @@ -14897,9 +14897,9 @@ }, "1:5:93": { "key": "1:5:93", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C23H17FOS", + "smiles": "OC(c1ccc(-c2cccc(-c3cccs3)c2)cc1)c1cccc(F)c1", + "molecularWeight": 360.4530000000001, "SO_mean": 0.279465606, "SO_stdev": 0, "T80_mean": 78.087774, @@ -14907,9 +14907,9 @@ }, "1:5:94": { "key": "1:5:94", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C23H26N2O4S2", + "smiles": "CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2cccc(-c3cccs3)c2)cc1", + "molecularWeight": 458.60500000000013, "SO_mean": 0.32436881, "SO_stdev": 0, "T80_mean": 94.57895607, @@ -14917,9 +14917,9 @@ }, "1:5:95": { "key": "1:5:95", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H17F3OS", + "smiles": "FC(F)(F)c1ccc(OCc2ccccc2)c(-c2cccc(-c3cccs3)c2)c1", + "molecularWeight": 410.4600000000001, "SO_mean": 0.278020469, "SO_stdev": 0, "T80_mean": 78.58606791, @@ -14927,9 +14927,9 @@ }, "1:5:96": { "key": "1:5:96", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H14O2S", + "smiles": "O=C1c2ccccc2C(=O)c2cc(-c3cccc(-c4cccs4)c3)ccc21", + "molecularWeight": 366.44100000000003, "SO_mean": 1.305832968, "SO_stdev": 0, "T80_mean": 45.71484536, @@ -14937,9 +14937,9 @@ }, "1:5:97": { "key": "1:5:97", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C22H24N2O3S", + "smiles": "CCCNc1cc(OCCC)c(-c2cccc(-c3cccs3)c2)cc1[N+](=O)[O-]", + "molecularWeight": 396.51200000000006, "SO_mean": 1.574974772, "SO_stdev": 0, "T80_mean": 29.2424855, @@ -14947,9 +14947,9 @@ }, "1:5:98": { "key": "1:5:98", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C17H13NOS", + "smiles": "NC(=O)c1ccc(-c2cccc(-c3cccs3)c2)cc1", + "molecularWeight": 279.364, "SO_mean": 0.274157918, "SO_stdev": 0, "T80_mean": 81.83802831, @@ -14957,9 +14957,9 @@ }, "1:5:99": { "key": "1:5:99", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C19H16O3S", + "smiles": "COc1cc(-c2cccc(-c3cccs3)c2)ccc1CC(=O)O", + "molecularWeight": 324.4010000000001, "SO_mean": 0.291191185, "SO_stdev": 0, "T80_mean": 93.96864185, @@ -14967,9 +14967,9 @@ }, "1:5:100": { "key": "1:5:100", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C35H22OS", + "smiles": "c1cc(-c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2ccccc2-3)cc(-c2cccs2)c1", + "molecularWeight": 490.6270000000002, "SO_mean": 1.298239233, "SO_stdev": 0, "T80_mean": 45.08921553, @@ -14977,9 +14977,9 @@ }, "1:6:0": { "key": "1:6:0", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C10H8S", + "smiles": "c1ccc(-c2cccs2)cc1", + "molecularWeight": 160.24099999999999, "SO_mean": 1.85508345149, "SO_stdev": 0.9236004330696462, "T80_mean": 73.57989702278, @@ -14987,9 +14987,9 @@ }, "1:6:1": { "key": "1:6:1", - "chemicalFormula": "C20H30S2", - "smiles": "C1=CC=[C-]S1CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 334.6, + "chemicalFormula": "C20H20N2O3S", + "smiles": "CC(C)COc1cc(N)c([N+](=O)[O-])cc1-c1ccc(-c2cccs2)cc1", + "molecularWeight": 368.4580000000001, "SO_mean": 2.629719517, "SO_stdev": 0, "T80_mean": 14.16111518, @@ -14997,9 +14997,9 @@ }, "1:6:2": { "key": "1:6:2", - "chemicalFormula": "C15H19N3S", - "smiles": "C1=CC=[C-]S1CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 273.4, + "chemicalFormula": "C26H34S2", + "smiles": "CCCCCCCCCCCCc1ccsc1-c1ccc(-c2cccs2)cc1", + "molecularWeight": 410.69200000000006, "SO_mean": 1.387765362, "SO_stdev": 0, "T80_mean": 103.7604603, @@ -15007,9 +15007,9 @@ }, "1:6:3": { "key": "1:6:3", - "chemicalFormula": "C19H21NO3S", - "smiles": "C1=CC=[C-]S1CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 343.4, + "chemicalFormula": "C20H18FNOS", + "smiles": "CCCNC(=O)c1cc(F)ccc1-c1ccc(-c2cccs2)cc1", + "molecularWeight": 339.435, "SO_mean": 0.872891219, "SO_stdev": 0, "T80_mean": 95.14571788, @@ -15017,9 +15017,9 @@ }, "1:6:4": { "key": "1:6:4", - "chemicalFormula": "C15H13NO2S", - "smiles": "C1=CC=[C-]S1CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 271.29999999999995, + "chemicalFormula": "C16H11FS", + "smiles": "Fc1cccc(-c2ccc(-c3cccs3)cc2)c1", + "molecularWeight": 254.329, "SO_mean": 1.234178501, "SO_stdev": 0, "T80_mean": 94.98346955, @@ -15027,9 +15027,9 @@ }, "1:6:5": { "key": "1:6:5", - "chemicalFormula": "C28H18S", - "smiles": "C1=CC=[C-]S1C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 386.5, + "chemicalFormula": "C15H15N3O2S2", + "smiles": "CN(C)S(=O)(=O)n1cnc(-c2ccc(-c3cccs3)cc2)c1", + "molecularWeight": 333.43800000000005, "SO_mean": 1.862059016, "SO_stdev": 0, "T80_mean": 86.98097148, @@ -15037,9 +15037,9 @@ }, "1:6:6": { "key": "1:6:6", - "chemicalFormula": "C24H20O2S", - "smiles": "C1=CC=[C-]S1C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 372.5, + "chemicalFormula": "C22H15NO3S", + "smiles": "O=[N+]([O-])c1ccc(Oc2ccccc2-c2ccc(-c3cccs3)cc2)cc1", + "molecularWeight": 373.43300000000005, "SO_mean": 1.255329712, "SO_stdev": 0, "T80_mean": 50.91072445, @@ -15047,9 +15047,9 @@ }, "1:6:7": { "key": "1:6:7", - "chemicalFormula": "C15H13NOS2", - "smiles": "C1=CC=[C-]S1COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 287.4, + "chemicalFormula": "C21H23N3S", + "smiles": "Cc1cc(N2CCN(C)CC2)ncc1-c1ccc(-c2cccs2)cc1", + "molecularWeight": 349.50300000000004, "SO_mean": 1.746714676, "SO_stdev": 0, "T80_mean": 87.01524747, @@ -15057,9 +15057,9 @@ }, "1:6:8": { "key": "1:6:8", - "chemicalFormula": "C16H17NO2S", - "smiles": "C1=CC=[C-]S1CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 299.4, + "chemicalFormula": "C18H14N2O4S", + "smiles": "COC(=O)c1cc(-c2ccc(-c3cccs3)cc2)c(N)c([N+](=O)[O-])c1", + "molecularWeight": 354.3870000000001, "SO_mean": 1.971403027, "SO_stdev": 0, "T80_mean": 14.17982156, @@ -15067,9 +15067,9 @@ }, "1:6:9": { "key": "1:6:9", - "chemicalFormula": "C22H25NO4S", - "smiles": "C1=CC=[C-]S1CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 399.5, + "chemicalFormula": "C28H21FS2", + "smiles": "Cc1ccc(-c2ccc(-c3cccs3)cc2)cc1Cc1ccc(-c2ccc(F)cc2)s1", + "molecularWeight": 440.6080000000002, "SO_mean": 2.237248109, "SO_stdev": 0, "T80_mean": 69.08222911, @@ -15077,9 +15077,9 @@ }, "1:6:10": { "key": "1:6:10", - "chemicalFormula": "C24H28S", - "smiles": "C1=CC=[C-]S1CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 348.5, + "chemicalFormula": "C17H10N2O6S", + "smiles": "O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-c1ccc(-c2cccs2)cc1", + "molecularWeight": 370.34200000000004, "SO_mean": 1.37708067, "SO_stdev": 0, "T80_mean": 34.11465461, @@ -15087,9 +15087,9 @@ }, "1:6:11": { "key": "1:6:11", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C19H13NS3", + "smiles": "S=c1[nH]c(-c2ccc(-c3ccc(-c4cccs4)cc3)cc2)cs1", + "molecularWeight": 351.521, "SO_mean": 3.335416697, "SO_stdev": 0, "T80_mean": 76.49001783, @@ -15097,9 +15097,9 @@ }, "1:6:12": { "key": "1:6:12", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C30H24O2S", + "smiles": "c1ccc(COc2cc(OCc3ccccc3)cc(-c3ccc(-c4cccs4)cc3)c2)cc1", + "molecularWeight": 448.5870000000001, "SO_mean": 1.389331917, "SO_stdev": 0, "T80_mean": 63.03106109, @@ -15107,9 +15107,9 @@ }, "1:6:13": { "key": "1:6:13", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C18H12N2OS", + "smiles": "O=c1[nH]cnc2cc(-c3ccc(-c4cccs4)cc3)ccc12", + "molecularWeight": 304.374, "SO_mean": 1.856233239, "SO_stdev": 0, "T80_mean": 54.233399, @@ -15117,9 +15117,9 @@ }, "1:6:14": { "key": "1:6:14", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C19H16O3S", + "smiles": "COC(=O)c1ccc(OC)c(-c2ccc(-c3cccs3)cc2)c1", + "molecularWeight": 324.401, "SO_mean": 1.053912204, "SO_stdev": 0, "T80_mean": 87.06342734, @@ -15127,9 +15127,9 @@ }, "1:6:15": { "key": "1:6:15", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C22H19NO2S", + "smiles": "CCOC(=O)Cn1ccc2cc(-c3ccc(-c4cccs4)cc3)ccc21", + "molecularWeight": 361.46600000000007, "SO_mean": 1.570169854, "SO_stdev": 0, "T80_mean": 87.65018846, @@ -15137,9 +15137,9 @@ }, "1:6:16": { "key": "1:6:16", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C19H18S", + "smiles": "Cc1cc(C)c(-c2ccc(-c3cccs3)cc2)cc1C", + "molecularWeight": 278.4200000000001, "SO_mean": 0.83389865, "SO_stdev": 0, "T80_mean": 95.1137196, @@ -15147,9 +15147,9 @@ }, "1:6:17": { "key": "1:6:17", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H15NO5S2", + "smiles": "Nc1c(S(=O)(=O)O)cc(-c2ccc(-c3cccs3)cc2)c2c1C(=O)c1ccccc1C2=O", + "molecularWeight": 461.5200000000002, "SO_mean": 2.513705348, "SO_stdev": 0, "T80_mean": 18.31119773, @@ -15157,9 +15157,9 @@ }, "1:6:18": { "key": "1:6:18", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C25H25NO3S", + "smiles": "CC(C)(C)OC(=O)CN1C(=O)CCc2cc(-c3ccc(-c4cccs4)cc3)ccc21", + "molecularWeight": 419.54600000000005, "SO_mean": 2.137522439, "SO_stdev": 0, "T80_mean": 96.65007379, @@ -15167,9 +15167,9 @@ }, "1:6:19": { "key": "1:6:19", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C18H18N2O2S3", + "smiles": "O=S(=O)(c1ccc(-c2ccc(-c3cccs3)cc2)s1)N1CCNCC1", + "molecularWeight": 390.5550000000002, "SO_mean": 3.005366074, "SO_stdev": 0, "T80_mean": 61.07311234, @@ -15177,9 +15177,9 @@ }, "1:6:20": { "key": "1:6:20", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C23H22N2O3S", + "smiles": "O=C(NC1CCCCC1)c1ccc(-c2ccc(-c3cccs3)cc2)c([N+](=O)[O-])c1", + "molecularWeight": 406.5070000000001, "SO_mean": 1.733424058, "SO_stdev": 0, "T80_mean": 53.76191174, @@ -15187,9 +15187,9 @@ }, "1:6:21": { "key": "1:6:21", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C32H31FN4O2S", + "smiles": "COc1cc2c(Nc3ccc(-c4ccc(-c5cccs5)cc4)cc3F)ncnc2cc1OCC1CCN(C)CC1", + "molecularWeight": 554.6910000000001, "SO_mean": 6.08545221, "SO_stdev": 0, "T80_mean": 49.85281714, @@ -15197,9 +15197,9 @@ }, "1:6:22": { "key": "1:6:22", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H20N2O3S", + "smiles": "COc1ccc(CNc2ccc([N+](=O)[O-])cc2-c2ccc(-c3cccs3)cc2)cc1", + "molecularWeight": 416.50200000000007, "SO_mean": 3.123607762, "SO_stdev": 0, "T80_mean": 24.44842768, @@ -15207,9 +15207,9 @@ }, "1:6:23": { "key": "1:6:23", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C21H17NO2S", + "smiles": "CCOC(=O)c1[nH]c2ccccc2c1-c1ccc(-c2cccs2)cc1", + "molecularWeight": 347.439, "SO_mean": 1.520973445, "SO_stdev": 0, "T80_mean": 84.0805665, @@ -15217,9 +15217,9 @@ }, "1:6:24": { "key": "1:6:24", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C23H16FNOS", + "smiles": "O=C(Nc1ccccc1)c1cc(F)ccc1-c1ccc(-c2cccs2)cc1", + "molecularWeight": 373.45200000000006, "SO_mean": 0.603624327, "SO_stdev": 0, "T80_mean": 59.02741367, @@ -15227,9 +15227,9 @@ }, "1:6:25": { "key": "1:6:25", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C21H17NOS2", + "smiles": "COc1ccc(-c2csc(C)n2)cc1-c1ccc(-c2cccs2)cc1", + "molecularWeight": 363.507, "SO_mean": 1.395305268, "SO_stdev": 0, "T80_mean": 84.5032323, @@ -15237,9 +15237,9 @@ }, "1:6:26": { "key": "1:6:26", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H15N3O3S", + "smiles": "O=[N+]([O-])c1cccc(-c2nc(-c3ccc(-c4ccc(-c5cccs5)cc4)cc3)no2)c1", + "molecularWeight": 425.46900000000005, "SO_mean": 2.912044988, "SO_stdev": 0, "T80_mean": 39.11329005, @@ -15247,9 +15247,9 @@ }, "1:6:27": { "key": "1:6:27", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C34H22S", + "smiles": "c1csc(-c2ccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)cc2)c1", + "molecularWeight": 462.61700000000013, "SO_mean": 2.703244659, "SO_stdev": 0, "T80_mean": 12.31623219, @@ -15257,9 +15257,9 @@ }, "1:6:28": { "key": "1:6:28", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C25H17NO2S", + "smiles": "Cc1cc(-c2ccc(-c3cccs3)cc2)c2c(c1N)C(=O)c1ccccc1C2=O", + "molecularWeight": 395.4830000000002, "SO_mean": 2.172459403, "SO_stdev": 0, "T80_mean": 7.359325488, @@ -15267,9 +15267,9 @@ }, "1:6:29": { "key": "1:6:29", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C15H12S2", + "smiles": "Cc1ccc(-c2ccc(-c3cccs3)cc2)s1", + "molecularWeight": 256.39500000000004, "SO_mean": 2.593207516, "SO_stdev": 0, "T80_mean": 87.10633172, @@ -15277,9 +15277,9 @@ }, "1:6:30": { "key": "1:6:30", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C25H22O2S", + "smiles": "c1ccc(COCCOc2ccccc2-c2ccc(-c3cccs3)cc2)cc1", + "molecularWeight": 386.5160000000001, "SO_mean": 1.201347969, "SO_stdev": 0, "T80_mean": 83.61935406, @@ -15287,9 +15287,9 @@ }, "1:6:31": { "key": "1:6:31", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C32H24N2S", + "smiles": "c1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(-c3ccc(-c4cccs4)cc3)c2)cc1", + "molecularWeight": 468.62500000000017, "SO_mean": 2.01033677, "SO_stdev": 0, "T80_mean": 56.57248672, @@ -15297,9 +15297,9 @@ }, "1:6:32": { "key": "1:6:32", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C19H14N2S", + "smiles": "Nc1ccc2cccc(-c3ccc(-c4cccs4)cc3)c2n1", + "molecularWeight": 302.40200000000004, "SO_mean": 1.761581075, "SO_stdev": 0, "T80_mean": 90.64304751, @@ -15307,9 +15307,9 @@ }, "1:6:33": { "key": "1:6:33", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H25NO4S", + "smiles": "CC(C)(C)OC(=O)NC(Cc1ccc(-c2ccc(-c3cccs3)cc2)cc1)C(=O)O", + "molecularWeight": 423.53400000000005, "SO_mean": 1.394197466, "SO_stdev": 0, "T80_mean": 96.33104658, @@ -15317,9 +15317,9 @@ }, "1:6:34": { "key": "1:6:34", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C30H20S", + "smiles": "c1ccc(-c2c3ccccc3c(-c3ccc(-c4cccs4)cc3)c3ccccc23)cc1", + "molecularWeight": 412.5570000000001, "SO_mean": 2.240629732, "SO_stdev": 0, "T80_mean": 35.35819864, @@ -15327,9 +15327,9 @@ }, "1:6:35": { "key": "1:6:35", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C22H16O2S2", + "smiles": "O=S(=O)(c1ccccc1)c1ccc(-c2ccc(-c3cccs3)cc2)cc1", + "molecularWeight": 376.502, "SO_mean": 1.956745189, "SO_stdev": 0, "T80_mean": 73.72821261, @@ -15337,9 +15337,9 @@ }, "1:6:36": { "key": "1:6:36", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C21H20F3NO3S2", + "smiles": "CCN(CC)S(=O)(=O)c1ccc(OC(F)(F)F)cc1-c1ccc(-c2cccs2)cc1", + "molecularWeight": 455.52300000000014, "SO_mean": 0.450097289, "SO_stdev": 0, "T80_mean": 100.1703812, @@ -15347,9 +15347,9 @@ }, "1:6:37": { "key": "1:6:37", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C18H13FO3S", + "smiles": "O=C(O)COc1cc(F)ccc1-c1ccc(-c2cccs2)cc1", + "molecularWeight": 328.36400000000003, "SO_mean": 1.002498552, "SO_stdev": 0, "T80_mean": 96.44172767, @@ -15357,9 +15357,9 @@ }, "1:6:38": { "key": "1:6:38", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H23NO3S", + "smiles": "COc1ccc2c(c1)c(-c1ccc(-c3cccs3)cc1)cn2C(=O)OC(C)(C)C", + "molecularWeight": 405.5190000000002, "SO_mean": 1.775059181, "SO_stdev": 0, "T80_mean": 80.43798182, @@ -15367,9 +15367,9 @@ }, "1:6:39": { "key": "1:6:39", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C17H11FN2S", + "smiles": "N#Cc1ccc(-c2ccc(-c3cccs3)cc2)c(F)c1N", + "molecularWeight": 294.35400000000004, "SO_mean": 1.88983191, "SO_stdev": 0, "T80_mean": 97.36691044, @@ -15377,9 +15377,9 @@ }, "1:6:40": { "key": "1:6:40", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C20H14S", + "smiles": "c1csc(-c2ccc(-c3ccc4ccccc4c3)cc2)c1", + "molecularWeight": 286.399, "SO_mean": 1.866864254, "SO_stdev": 0, "T80_mean": 82.44930066, @@ -15387,9 +15387,9 @@ }, "1:6:41": { "key": "1:6:41", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C16H13N3O2S", + "smiles": "COC(=O)c1nc(-c2ccc(-c3cccs3)cc2)cnc1N", + "molecularWeight": 311.3660000000001, "SO_mean": 3.495449646, "SO_stdev": 0, "T80_mean": 53.52946111, @@ -15397,9 +15397,9 @@ }, "1:6:42": { "key": "1:6:42", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C20H18N2O2S", + "smiles": "O=[N+]([O-])c1ccc(N2CCCC2)c(-c2ccc(-c3cccs3)cc2)c1", + "molecularWeight": 350.443, "SO_mean": 2.979761163, "SO_stdev": 0, "T80_mean": 38.52110185, @@ -15407,9 +15407,9 @@ }, "1:6:43": { "key": "1:6:43", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C18H16N2S2", + "smiles": "CNC(=S)Nc1ccccc1-c1ccc(-c2cccs2)cc1", + "molecularWeight": 324.474, "SO_mean": 1.103659446, "SO_stdev": 0, "T80_mean": 38.15856367, @@ -15417,9 +15417,9 @@ }, "1:6:44": { "key": "1:6:44", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C16H12N4S", + "smiles": "Cc1cc(-c2ccc(-c3cccs3)cc2)c2nnnn2c1", + "molecularWeight": 292.367, "SO_mean": 2.108449027, "SO_stdev": 0, "T80_mean": 91.42655223, @@ -15427,9 +15427,9 @@ }, "1:6:45": { "key": "1:6:45", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H16S", + "smiles": "c1csc(-c2ccc(-c3ccc4cc5ccccc5cc4c3)cc2)c1", + "molecularWeight": 336.45900000000006, "SO_mean": 3.73681224, "SO_stdev": 0, "T80_mean": 48.33303377, @@ -15437,9 +15437,9 @@ }, "1:6:46": { "key": "1:6:46", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C34H26SSi", + "smiles": "c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3ccc(-c4cccs4)cc3)c2)cc1", + "molecularWeight": 494.7350000000002, "SO_mean": 1.487452316, "SO_stdev": 0, "T80_mean": 49.23465106, @@ -15447,9 +15447,9 @@ }, "1:6:47": { "key": "1:6:47", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C14H10OS", + "smiles": "c1coc(-c2ccc(-c3cccs3)cc2)c1", + "molecularWeight": 226.3, "SO_mean": 2.225084318, "SO_stdev": 0, "T80_mean": 90.04755065, @@ -15457,9 +15457,9 @@ }, "1:6:48": { "key": "1:6:48", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C15H13N3S", + "smiles": "Nc1cnc(-c2ccc(-c3cccs3)cc2)cc1N", + "molecularWeight": 267.357, "SO_mean": 2.111864047, "SO_stdev": 0, "T80_mean": 76.91606822, @@ -15467,9 +15467,9 @@ }, "1:6:49": { "key": "1:6:49", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C21H22N2O2S2", + "smiles": "CN1CCN(S(=O)(=O)c2ccc(-c3ccc(-c4cccs4)cc3)cc2)CC1", + "molecularWeight": 398.5530000000001, "SO_mean": 1.945972127, "SO_stdev": 0, "T80_mean": 78.19975774, @@ -15477,9 +15477,9 @@ }, "1:6:50": { "key": "1:6:50", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C15H13N3S", + "smiles": "Cc1nc(N)ncc1-c1ccc(-c2cccs2)cc1", + "molecularWeight": 267.357, "SO_mean": 1.163347615, "SO_stdev": 0, "T80_mean": 86.45669364, @@ -15487,9 +15487,9 @@ }, "1:6:51": { "key": "1:6:51", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C17H10F4OS", + "smiles": "Fc1cc(-c2ccc(-c3cccs3)cc2)ccc1OC(F)(F)F", + "molecularWeight": 338.32500000000005, "SO_mean": 1.401096181, "SO_stdev": 0, "T80_mean": 94.70044165, @@ -15497,9 +15497,9 @@ }, "1:6:52": { "key": "1:6:52", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C23H17FO2S", + "smiles": "Oc1c(-c2ccc(-c3cccs3)cc2)ccc(OCc2ccccc2)c1F", + "molecularWeight": 376.4520000000001, "SO_mean": 1.493717106, "SO_stdev": 0, "T80_mean": 79.90170178, @@ -15507,9 +15507,9 @@ }, "1:6:53": { "key": "1:6:53", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C19H17NO2S2", + "smiles": "O=S(=O)(c1cccc(-c2ccc(-c3cccs3)cc2)c1)N1CCC1", + "molecularWeight": 355.48400000000015, "SO_mean": 1.456707582, "SO_stdev": 0, "T80_mean": 94.01739644, @@ -15517,9 +15517,9 @@ }, "1:6:54": { "key": "1:6:54", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C20H17N3OS", + "smiles": "NCc1nc(Cc2ccccc2-c2ccc(-c3cccs3)cc2)no1", + "molecularWeight": 347.44300000000004, "SO_mean": 0.640264169, "SO_stdev": 0, "T80_mean": 98.432744, @@ -15527,9 +15527,9 @@ }, "1:6:55": { "key": "1:6:55", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C18H10F3NS", + "smiles": "N#Cc1ccc(C(F)(F)F)cc1-c1ccc(-c2cccs2)cc1", + "molecularWeight": 329.346, "SO_mean": 1.245791174, "SO_stdev": 0, "T80_mean": 85.66635562, @@ -15537,9 +15537,9 @@ }, "1:6:56": { "key": "1:6:56", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C17H12N2S", + "smiles": "N#Cc1cc(N)ccc1-c1ccc(-c2cccs2)cc1", + "molecularWeight": 276.36400000000003, "SO_mean": 1.872225367, "SO_stdev": 0, "T80_mean": 94.99034468, @@ -15547,9 +15547,9 @@ }, "1:6:57": { "key": "1:6:57", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C17H10F3NO2S", + "smiles": "O=[N+]([O-])c1cc(-c2ccc(-c3cccs3)cc2)cc(C(F)(F)F)c1", + "molecularWeight": 349.333, "SO_mean": 1.753657542, "SO_stdev": 0, "T80_mean": 41.51157671, @@ -15557,9 +15557,9 @@ }, "1:6:58": { "key": "1:6:58", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C19H12N2O2S", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(-c3cccs3)cc2)c2cccnc12", + "molecularWeight": 332.38400000000007, "SO_mean": 1.817346553, "SO_stdev": 0, "T80_mean": 37.23770214, @@ -15567,9 +15567,9 @@ }, "1:6:59": { "key": "1:6:59", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C19H18O2S2", + "smiles": "CCCS(=O)(=O)c1cccc(-c2ccc(-c3cccs3)cc2)c1", + "molecularWeight": 342.485, "SO_mean": 1.339914058, "SO_stdev": 0, "T80_mean": 95.55537389, @@ -15577,9 +15577,9 @@ }, "1:6:60": { "key": "1:6:60", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C15H7F4NS", + "smiles": "Fc1nc(F)c(F)c(-c2ccc(-c3cccs3)cc2)c1F", + "molecularWeight": 309.28700000000003, "SO_mean": 1.250302566, "SO_stdev": 0, "T80_mean": 85.7335285, @@ -15587,9 +15587,9 @@ }, "1:6:61": { "key": "1:6:61", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C18H16N2O2S", + "smiles": "COC(=O)c1cc(-c2ccc(-c3cccs3)cc2)cc(N)c1N", + "molecularWeight": 324.4050000000001, "SO_mean": 2.484550982, "SO_stdev": 0, "T80_mean": 66.36942688, @@ -15597,9 +15597,9 @@ }, "1:6:62": { "key": "1:6:62", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H27N3O4S", + "smiles": "CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2ccc(-c3cccs3)cc2)cn1", + "molecularWeight": 453.56400000000014, "SO_mean": 1.823770488, "SO_stdev": 0, "T80_mean": 76.83961734, @@ -15607,9 +15607,9 @@ }, "1:6:63": { "key": "1:6:63", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H16FNS", + "smiles": "Fc1ccccc1-c1cc2cc(-c3ccc(-c4cccs4)cc3)ccc2[nH]1", + "molecularWeight": 369.464, "SO_mean": 3.663308955, "SO_stdev": 0, "T80_mean": 69.10486939, @@ -15617,9 +15617,9 @@ }, "1:6:64": { "key": "1:6:64", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C26H26OS", + "smiles": "Oc1ccc(-c2ccc(-c3cccs3)cc2)cc1C12CC3CC(CC(C3)C1)C2", + "molecularWeight": 386.5600000000003, "SO_mean": 1.624312594, "SO_stdev": 0, "T80_mean": 95.73299611, @@ -15627,9 +15627,9 @@ }, "1:6:65": { "key": "1:6:65", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C20H14N2OS", + "smiles": "c1cncc(Oc2ccc(-c3ccc(-c4cccs4)cc3)cn2)c1", + "molecularWeight": 330.41200000000003, "SO_mean": 1.623700485, "SO_stdev": 0, "T80_mean": 67.19650605, @@ -15637,9 +15637,9 @@ }, "1:6:66": { "key": "1:6:66", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C19H13FO2S", + "smiles": "O=C(O)C=Cc1ccc(-c2ccc(-c3cccs3)cc2)c(F)c1", + "molecularWeight": 324.37600000000003, "SO_mean": 2.726866639, "SO_stdev": 0, "T80_mean": 84.19727014, @@ -15647,9 +15647,9 @@ }, "1:6:67": { "key": "1:6:67", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C21H23NO2S2", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(-c2ccc(-c3cccs3)cc2)c1", + "molecularWeight": 385.55400000000003, "SO_mean": 1.376970282, "SO_stdev": 0, "T80_mean": 91.17654191, @@ -15657,9 +15657,9 @@ }, "1:6:68": { "key": "1:6:68", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C23H14F3NO3S", + "smiles": "O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2ccc(-c3cccs3)cc2)cc1", + "molecularWeight": 441.4300000000001, "SO_mean": 1.870561603, "SO_stdev": 0, "T80_mean": 30.27742382, @@ -15667,9 +15667,9 @@ }, "1:6:69": { "key": "1:6:69", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C14H8N2S2", + "smiles": "N#Cc1csc(-c2ccc(-c3cccs3)cc2)n1", + "molecularWeight": 268.366, "SO_mean": 2.434827472, "SO_stdev": 0, "T80_mean": 86.58862033, @@ -15677,9 +15677,9 @@ }, "1:6:70": { "key": "1:6:70", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C23H25NO2S", + "smiles": "CC(NC(=O)OC(C)(C)C)c1ccc(-c2ccc(-c3cccs3)cc2)cc1", + "molecularWeight": 379.52500000000003, "SO_mean": 1.469778415, "SO_stdev": 0, "T80_mean": 97.4439643, @@ -15687,9 +15687,9 @@ }, "1:6:71": { "key": "1:6:71", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C23H21NO2S", + "smiles": "CC(C)(C)OC(=O)n1ccc2ccc(-c3ccc(-c4cccs4)cc3)cc21", + "molecularWeight": 375.49300000000005, "SO_mean": 2.10027551, "SO_stdev": 0, "T80_mean": 91.68532288, @@ -15697,9 +15697,9 @@ }, "1:6:72": { "key": "1:6:72", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C21H15NO2S2", + "smiles": "O=C(O)c1csc(Cc2ccccc2-c2ccc(-c3cccs3)cc2)n1", + "molecularWeight": 377.49000000000007, "SO_mean": 0.364703056, "SO_stdev": 0, "T80_mean": 88.56093819, @@ -15707,9 +15707,9 @@ }, "1:6:73": { "key": "1:6:73", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C22H26S2", + "smiles": "CCCCCCCCc1ccsc1-c1ccc(-c2cccs2)cc1", + "molecularWeight": 354.58400000000006, "SO_mean": 0.772896667, "SO_stdev": 0, "T80_mean": 102.2722428, @@ -15717,9 +15717,9 @@ }, "1:6:74": { "key": "1:6:74", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C28H29NO4S", + "smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(-c3ccc(-c4cccs4)cc3)ccc1O2", + "molecularWeight": 475.6100000000001, "SO_mean": 1.867603597, "SO_stdev": 0, "T80_mean": 84.01875194, @@ -15727,9 +15727,9 @@ }, "1:6:75": { "key": "1:6:75", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C19H19NO3S2", + "smiles": "CCNS(=O)(=O)c1cc(-c2ccc(-c3cccs3)cc2)ccc1OC", + "molecularWeight": 373.4990000000001, "SO_mean": 1.638916441, "SO_stdev": 0, "T80_mean": 83.56275936, @@ -15737,9 +15737,9 @@ }, "1:6:76": { "key": "1:6:76", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C21H22S2", + "smiles": "CCCCSCc1ccccc1-c1ccc(-c2cccs2)cc1", + "molecularWeight": 338.541, "SO_mean": 0.636132488, "SO_stdev": 0, "T80_mean": 97.46735282, @@ -15747,9 +15747,9 @@ }, "1:6:77": { "key": "1:6:77", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C29H24N2O3S", + "smiles": "Cc1noc(-c2ccc(-c3ccc(-c4cccs4)cc3)cc2)c1NC(=O)OC(C)c1ccccc1", + "molecularWeight": 480.58900000000017, "SO_mean": 3.525787342, "SO_stdev": 0, "T80_mean": 79.30111948, @@ -15757,9 +15757,9 @@ }, "1:6:78": { "key": "1:6:78", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C13H11N3S", + "smiles": "Nc1cc(-c2ccc(-c3cccs3)cc2)[nH]n1", + "molecularWeight": 241.31900000000002, "SO_mean": 1.331407707, "SO_stdev": 0, "T80_mean": 89.38179429, @@ -15767,9 +15767,9 @@ }, "1:6:79": { "key": "1:6:79", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C34H42S", + "smiles": "c1csc(-c2ccc(-c3c(C4CCCCC4)cc(C4CCCCC4)cc3C3CCCCC3)cc2)c1", + "molecularWeight": 482.7770000000004, "SO_mean": 0.407453716, "SO_stdev": 0, "T80_mean": 99.07994196, @@ -15777,9 +15777,9 @@ }, "1:6:80": { "key": "1:6:80", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C21H22N2O2S2", + "smiles": "CC(C)(C)OC(=O)N1CCc2nc(-c3ccc(-c4cccs4)cc3)sc2C1", + "molecularWeight": 398.55300000000005, "SO_mean": 3.376764041, "SO_stdev": 0, "T80_mean": 78.97887886, @@ -15787,9 +15787,9 @@ }, "1:6:81": { "key": "1:6:81", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C16H12O2S", + "smiles": "Oc1ccc(O)c(-c2ccc(-c3cccs3)cc2)c1", + "molecularWeight": 268.337, "SO_mean": 1.250631245, "SO_stdev": 0, "T80_mean": 94.78650075, @@ -15797,9 +15797,9 @@ }, "1:6:82": { "key": "1:6:82", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H23FN2S", + "smiles": "Cc1nc2cc(-c3ccc(-c4cccs4)cc3)c(F)cc2n1C1CCCCC1", + "molecularWeight": 390.52700000000027, "SO_mean": 1.473401515, "SO_stdev": 0, "T80_mean": 77.11055951, @@ -15807,9 +15807,9 @@ }, "1:6:83": { "key": "1:6:83", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C28H21NS", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4cccs4)cc3)cc2)cc1", + "molecularWeight": 403.55, "SO_mean": 4.344123152, "SO_stdev": 0, "T80_mean": 45.90797074, @@ -15817,9 +15817,9 @@ }, "1:6:84": { "key": "1:6:84", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C22H23NO2S", + "smiles": "Cc1ccc(NC(=O)OC(C)(C)C)cc1-c1ccc(-c2cccs2)cc1", + "molecularWeight": 365.49800000000005, "SO_mean": 0.621365499, "SO_stdev": 0, "T80_mean": 92.608334, @@ -15827,9 +15827,9 @@ }, "1:6:85": { "key": "1:6:85", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C22H21NO3S", + "smiles": "COC(=O)c1ccc(N2CCOCC2)c(-c2ccc(-c3cccs3)cc2)c1", + "molecularWeight": 379.481, "SO_mean": 1.492358534, "SO_stdev": 0, "T80_mean": 89.18498834, @@ -15837,9 +15837,9 @@ }, "1:6:86": { "key": "1:6:86", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C20H18O3S", + "smiles": "CCOC(=O)COc1ccccc1-c1ccc(-c2cccs2)cc1", + "molecularWeight": 338.428, "SO_mean": 1.090971415, "SO_stdev": 0, "T80_mean": 96.42659408, @@ -15847,9 +15847,9 @@ }, "1:6:87": { "key": "1:6:87", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C19H16S", + "smiles": "C=CCc1ccc(-c2ccc(-c3cccs3)cc2)cc1", + "molecularWeight": 276.404, "SO_mean": 1.491884246, "SO_stdev": 0, "T80_mean": 86.56076214, @@ -15857,9 +15857,9 @@ }, "1:6:88": { "key": "1:6:88", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C21H19NOS", + "smiles": "O=Cc1c(-c2ccc(-c3cccs3)cc2)cccc1N1CCCC1", + "molecularWeight": 333.4560000000002, "SO_mean": 1.767100298, "SO_stdev": 0, "T80_mean": 85.1048361, @@ -15867,9 +15867,9 @@ }, "1:6:89": { "key": "1:6:89", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C25H30S", + "smiles": "CCCCCCCCCc1ccc(-c2ccc(-c3cccs3)cc2)cc1", + "molecularWeight": 362.58200000000005, "SO_mean": 1.465247093, "SO_stdev": 0, "T80_mean": 96.45047835, @@ -15877,9 +15877,9 @@ }, "1:6:90": { "key": "1:6:90", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C20H18O3S", + "smiles": "CCOc1c(OC)cc(C=O)cc1-c1ccc(-c2cccs2)cc1", + "molecularWeight": 338.428, "SO_mean": 0.996991943, "SO_stdev": 0, "T80_mean": 91.37860396, @@ -15887,9 +15887,9 @@ }, "1:6:91": { "key": "1:6:91", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C30H32S", + "smiles": "CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2ccc(-c3cccs3)cc2)cc1", + "molecularWeight": 424.6530000000001, "SO_mean": 0.981642351, "SO_stdev": 0, "T80_mean": 71.04593934, @@ -15897,9 +15897,9 @@ }, "1:6:92": { "key": "1:6:92", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C22H22O3S", + "smiles": "COC(=O)c1cc(OCC(C)C)cc(-c2ccc(-c3cccs3)cc2)c1", + "molecularWeight": 366.482, "SO_mean": 1.450938487, "SO_stdev": 0, "T80_mean": 79.55704777, @@ -15907,9 +15907,9 @@ }, "1:6:93": { "key": "1:6:93", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C23H17FOS", + "smiles": "OC(c1ccc(-c2ccc(-c3cccs3)cc2)cc1)c1cccc(F)c1", + "molecularWeight": 360.4530000000001, "SO_mean": 1.545444494, "SO_stdev": 0, "T80_mean": 80.61584294, @@ -15917,9 +15917,9 @@ }, "1:6:94": { "key": "1:6:94", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C23H26N2O4S2", + "smiles": "CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2ccc(-c3cccs3)cc2)cc1", + "molecularWeight": 458.60500000000013, "SO_mean": 1.900398271, "SO_stdev": 0, "T80_mean": 94.47277575, @@ -15927,9 +15927,9 @@ }, "1:6:95": { "key": "1:6:95", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H17F3OS", + "smiles": "FC(F)(F)c1ccc(OCc2ccccc2)c(-c2ccc(-c3cccs3)cc2)c1", + "molecularWeight": 410.4600000000001, "SO_mean": 0.697991014, "SO_stdev": 0, "T80_mean": 80.71141026, @@ -15937,9 +15937,9 @@ }, "1:6:96": { "key": "1:6:96", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H14O2S", + "smiles": "O=C1c2ccccc2C(=O)c2cc(-c3ccc(-c4cccs4)cc3)ccc21", + "molecularWeight": 366.44100000000003, "SO_mean": 3.648557097, "SO_stdev": 0, "T80_mean": 45.9752916, @@ -15947,9 +15947,9 @@ }, "1:6:97": { "key": "1:6:97", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C22H24N2O3S", + "smiles": "CCCNc1cc(OCCC)c(-c2ccc(-c3cccs3)cc2)cc1[N+](=O)[O-]", + "molecularWeight": 396.51200000000006, "SO_mean": 3.01349798, "SO_stdev": 0, "T80_mean": 24.87007808, @@ -15957,9 +15957,9 @@ }, "1:6:98": { "key": "1:6:98", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C17H13NOS", + "smiles": "NC(=O)c1ccc(-c2ccc(-c3cccs3)cc2)cc1", + "molecularWeight": 279.364, "SO_mean": 1.622179921, "SO_stdev": 0, "T80_mean": 82.53998636, @@ -15967,9 +15967,9 @@ }, "1:6:99": { "key": "1:6:99", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C19H16O3S", + "smiles": "COc1cc(-c2ccc(-c3cccs3)cc2)ccc1CC(=O)O", + "molecularWeight": 324.4010000000001, "SO_mean": 1.300282582, "SO_stdev": 0, "T80_mean": 94.93865617, @@ -15977,9 +15977,9 @@ }, "1:6:100": { "key": "1:6:100", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C35H22OS", + "smiles": "c1csc(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5Oc5ccccc53)c3ccccc3-4)cc2)c1", + "molecularWeight": 490.6270000000002, "SO_mean": 2.941396035, "SO_stdev": 0, "T80_mean": 45.29730268, @@ -15987,9 +15987,9 @@ }, "1:7:0": { "key": "1:7:0", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C12H8OS", + "smiles": "c1csc(-c2ccc3occc3c2)c1", + "molecularWeight": 200.262, "SO_mean": 2.46779782139, "SO_stdev": 1.2873040128659032, "T80_mean": 57.53231912534, @@ -15997,9 +15997,9 @@ }, "1:7:1": { "key": "1:7:1", - "chemicalFormula": "C20H30S2", - "smiles": "C1=CC=[C-]S1CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 334.6, + "chemicalFormula": "C22H20N2O4S", + "smiles": "CC(C)COc1cc(N)c([N+](=O)[O-])cc1-c1cc2cc(-c3cccs3)ccc2o1", + "molecularWeight": 408.4790000000001, "SO_mean": 3.499601407, "SO_stdev": 0, "T80_mean": 9.887103891, @@ -16007,9 +16007,9 @@ }, "1:7:2": { "key": "1:7:2", - "chemicalFormula": "C15H19N3S", - "smiles": "C1=CC=[C-]S1CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 273.4, + "chemicalFormula": "C28H34OS2", + "smiles": "CCCCCCCCCCCCc1ccsc1-c1cc2cc(-c3cccs3)ccc2o1", + "molecularWeight": 450.71300000000014, "SO_mean": 1.668204644, "SO_stdev": 0, "T80_mean": 76.2999918, @@ -16017,9 +16017,9 @@ }, "1:7:3": { "key": "1:7:3", - "chemicalFormula": "C19H21NO3S", - "smiles": "C1=CC=[C-]S1CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 343.4, + "chemicalFormula": "C22H18FNO2S", + "smiles": "CCCNC(=O)c1cc(F)ccc1-c1cc2cc(-c3cccs3)ccc2o1", + "molecularWeight": 379.456, "SO_mean": 0.917902749, "SO_stdev": 0, "T80_mean": 96.95142679, @@ -16027,9 +16027,9 @@ }, "1:7:4": { "key": "1:7:4", - "chemicalFormula": "C15H13NO2S", - "smiles": "C1=CC=[C-]S1CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 271.29999999999995, + "chemicalFormula": "C18H11FOS", + "smiles": "Fc1cccc(-c2cc3cc(-c4cccs4)ccc3o2)c1", + "molecularWeight": 294.3500000000001, "SO_mean": 1.569216351, "SO_stdev": 0, "T80_mean": 96.88221781, @@ -16037,9 +16037,9 @@ }, "1:7:5": { "key": "1:7:5", - "chemicalFormula": "C28H18S", - "smiles": "C1=CC=[C-]S1C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 386.5, + "chemicalFormula": "C17H15N3O3S2", + "smiles": "CN(C)S(=O)(=O)n1cnc(-c2cc3cc(-c4cccs4)ccc3o2)c1", + "molecularWeight": 373.45900000000006, "SO_mean": 0.848289972, "SO_stdev": 0, "T80_mean": 106.9873626, @@ -16047,9 +16047,9 @@ }, "1:7:6": { "key": "1:7:6", - "chemicalFormula": "C24H20O2S", - "smiles": "C1=CC=[C-]S1C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 372.5, + "chemicalFormula": "C24H15NO4S", + "smiles": "O=[N+]([O-])c1ccc(Oc2ccccc2-c2cc3cc(-c4cccs4)ccc3o2)cc1", + "molecularWeight": 413.4540000000001, "SO_mean": 1.620001495, "SO_stdev": 0, "T80_mean": 34.79665161, @@ -16057,9 +16057,9 @@ }, "1:7:7": { "key": "1:7:7", - "chemicalFormula": "C15H13NOS2", - "smiles": "C1=CC=[C-]S1COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 287.4, + "chemicalFormula": "C23H23N3OS", + "smiles": "Cc1cc(N2CCN(C)CC2)ncc1-c1cc2cc(-c3cccs3)ccc2o1", + "molecularWeight": 389.5240000000001, "SO_mean": 3.452413131, "SO_stdev": 0, "T80_mean": 80.7975476, @@ -16067,9 +16067,9 @@ }, "1:7:8": { "key": "1:7:8", - "chemicalFormula": "C16H17NO2S", - "smiles": "C1=CC=[C-]S1CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 299.4, + "chemicalFormula": "C20H14N2O5S", + "smiles": "COC(=O)c1cc(-c2cc3cc(-c4cccs4)ccc3o2)c(N)c([N+](=O)[O-])c1", + "molecularWeight": 394.4080000000002, "SO_mean": 2.71301987, "SO_stdev": 0, "T80_mean": 4.064245135, @@ -16077,9 +16077,9 @@ }, "1:7:9": { "key": "1:7:9", - "chemicalFormula": "C22H25NO4S", - "smiles": "C1=CC=[C-]S1CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 399.5, + "chemicalFormula": "C30H21FOS2", + "smiles": "Cc1ccc(-c2cc3cc(-c4cccs4)ccc3o2)cc1Cc1ccc(-c2ccc(F)cc2)s1", + "molecularWeight": 480.62900000000025, "SO_mean": 2.474464046, "SO_stdev": 0, "T80_mean": 66.92162842, @@ -16087,9 +16087,9 @@ }, "1:7:10": { "key": "1:7:10", - "chemicalFormula": "C24H28S", - "smiles": "C1=CC=[C-]S1CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 348.5, + "chemicalFormula": "C19H10N2O7S", + "smiles": "O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-c1cc2cc(-c3cccs3)ccc2o1", + "molecularWeight": 410.3630000000001, "SO_mean": 2.307247231, "SO_stdev": 0, "T80_mean": 5.531437064, @@ -16097,9 +16097,9 @@ }, "1:7:11": { "key": "1:7:11", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C21H13NOS3", + "smiles": "S=c1[nH]c(-c2ccc(-c3cc4cc(-c5cccs5)ccc4o3)cc2)cs1", + "molecularWeight": 391.5420000000001, "SO_mean": 5.022282892, "SO_stdev": 0, "T80_mean": 29.5843225, @@ -16107,9 +16107,9 @@ }, "1:7:12": { "key": "1:7:12", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C32H24O3S", + "smiles": "c1ccc(COc2cc(OCc3ccccc3)cc(-c3cc4cc(-c5cccs5)ccc4o3)c2)cc1", + "molecularWeight": 488.6080000000002, "SO_mean": 1.667472182, "SO_stdev": 0, "T80_mean": 53.37771787, @@ -16117,9 +16117,9 @@ }, "1:7:13": { "key": "1:7:13", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C20H12N2O2S", + "smiles": "O=c1[nH]cnc2cc(-c3cc4cc(-c5cccs5)ccc4o3)ccc12", + "molecularWeight": 344.3950000000001, "SO_mean": 2.75468912, "SO_stdev": 0, "T80_mean": 39.09903747, @@ -16127,9 +16127,9 @@ }, "1:7:14": { "key": "1:7:14", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C21H16O4S", + "smiles": "COC(=O)c1ccc(OC)c(-c2cc3cc(-c4cccs4)ccc3o2)c1", + "molecularWeight": 364.422, "SO_mean": 1.739918261, "SO_stdev": 0, "T80_mean": 72.81516835, @@ -16137,9 +16137,9 @@ }, "1:7:15": { "key": "1:7:15", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H19NO3S", + "smiles": "CCOC(=O)Cn1ccc2cc(-c3cc4cc(-c5cccs5)ccc4o3)ccc21", + "molecularWeight": 401.4870000000001, "SO_mean": 2.033106396, "SO_stdev": 0, "T80_mean": 77.20992838, @@ -16147,9 +16147,9 @@ }, "1:7:16": { "key": "1:7:16", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C21H18OS", + "smiles": "Cc1cc(C)c(-c2cc3cc(-c4cccs4)ccc3o2)cc1C", + "molecularWeight": 318.4410000000001, "SO_mean": 0.860304405, "SO_stdev": 0, "T80_mean": 91.35557613, @@ -16157,9 +16157,9 @@ }, "1:7:17": { "key": "1:7:17", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C26H15NO6S2", + "smiles": "Nc1c(S(=O)(=O)O)cc(-c2cc3cc(-c4cccs4)ccc3o2)c2c1C(=O)c1ccccc1C2=O", + "molecularWeight": 501.5410000000003, "SO_mean": 2.599489335, "SO_stdev": 0, "T80_mean": 5.043705747, @@ -16167,9 +16167,9 @@ }, "1:7:18": { "key": "1:7:18", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C27H25NO4S", + "smiles": "CC(C)(C)OC(=O)CN1C(=O)CCc2cc(-c3cc4cc(-c5cccs5)ccc4o3)ccc21", + "molecularWeight": 459.5670000000001, "SO_mean": 3.069496264, "SO_stdev": 0, "T80_mean": 80.21185575, @@ -16177,9 +16177,9 @@ }, "1:7:19": { "key": "1:7:19", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C20H18N2O3S3", + "smiles": "O=S(=O)(c1ccc(-c2cc3cc(-c4cccs4)ccc3o2)s1)N1CCNCC1", + "molecularWeight": 430.5760000000002, "SO_mean": 3.635942712, "SO_stdev": 0, "T80_mean": 19.65852998, @@ -16187,9 +16187,9 @@ }, "1:7:20": { "key": "1:7:20", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C25H22N2O4S", + "smiles": "O=C(NC1CCCCC1)c1ccc(-c2cc3cc(-c4cccs4)ccc3o2)c([N+](=O)[O-])c1", + "molecularWeight": 446.5280000000002, "SO_mean": 2.401202446, "SO_stdev": 0, "T80_mean": 32.63037169, @@ -16197,9 +16197,9 @@ }, "1:7:21": { "key": "1:7:21", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C34H31FN4O3S", + "smiles": "COc1cc2c(Nc3ccc(-c4cc5cc(-c6cccs6)ccc5o4)cc3F)ncnc2cc1OCC1CCN(C)CC1", + "molecularWeight": 594.7119999999999, "SO_mean": 7.779174903, "SO_stdev": 0, "T80_mean": 36.61022313, @@ -16207,9 +16207,9 @@ }, "1:7:22": { "key": "1:7:22", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C26H20N2O4S", + "smiles": "COc1ccc(CNc2ccc([N+](=O)[O-])cc2-c2cc3cc(-c4cccs4)ccc3o2)cc1", + "molecularWeight": 456.52300000000014, "SO_mean": 3.520283038, "SO_stdev": 0, "T80_mean": 13.49755611, @@ -16217,9 +16217,9 @@ }, "1:7:23": { "key": "1:7:23", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C23H17NO3S", + "smiles": "CCOC(=O)c1[nH]c2ccccc2c1-c1cc2cc(-c3cccs3)ccc2o1", + "molecularWeight": 387.4600000000001, "SO_mean": 3.17041623, "SO_stdev": 0, "T80_mean": 18.35202989, @@ -16227,9 +16227,9 @@ }, "1:7:24": { "key": "1:7:24", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C25H16FNO2S", + "smiles": "O=C(Nc1ccccc1)c1cc(F)ccc1-c1cc2cc(-c3cccs3)ccc2o1", + "molecularWeight": 413.47300000000007, "SO_mean": 1.188920477, "SO_stdev": 0, "T80_mean": 62.75359728, @@ -16237,9 +16237,9 @@ }, "1:7:25": { "key": "1:7:25", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C23H17NO2S2", + "smiles": "COc1ccc(-c2csc(C)n2)cc1-c1cc2cc(-c3cccs3)ccc2o1", + "molecularWeight": 403.5280000000001, "SO_mean": 2.046440259, "SO_stdev": 0, "T80_mean": 70.23952526, @@ -16247,9 +16247,9 @@ }, "1:7:26": { "key": "1:7:26", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C26H15N3O4S", + "smiles": "O=[N+]([O-])c1cccc(-c2nc(-c3ccc(-c4cc5cc(-c6cccs6)ccc5o4)cc3)no2)c1", + "molecularWeight": 465.4900000000001, "SO_mean": 4.289274816, "SO_stdev": 0, "T80_mean": 10.84082783, @@ -16257,9 +16257,9 @@ }, "1:7:27": { "key": "1:7:27", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C36H22OS", + "smiles": "c1csc(-c2ccc3oc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)cc3c2)c1", + "molecularWeight": 502.6380000000002, "SO_mean": 3.226296474, "SO_stdev": 0, "T80_mean": 9.532946941, @@ -16267,9 +16267,9 @@ }, "1:7:28": { "key": "1:7:28", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C27H17NO3S", + "smiles": "Cc1cc(-c2cc3cc(-c4cccs4)ccc3o2)c2c(c1N)C(=O)c1ccccc1C2=O", + "molecularWeight": 435.50400000000025, "SO_mean": 2.702116843, "SO_stdev": 0, "T80_mean": 19.64722793, @@ -16277,9 +16277,9 @@ }, "1:7:29": { "key": "1:7:29", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C17H12OS2", + "smiles": "Cc1ccc(-c2cc3cc(-c4cccs4)ccc3o2)s1", + "molecularWeight": 296.41600000000005, "SO_mean": 2.625412945, "SO_stdev": 0, "T80_mean": 47.60075033, @@ -16287,9 +16287,9 @@ }, "1:7:30": { "key": "1:7:30", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C27H22O3S", + "smiles": "c1ccc(COCCOc2ccccc2-c2cc3cc(-c4cccs4)ccc3o2)cc1", + "molecularWeight": 426.53700000000015, "SO_mean": 0.621517291, "SO_stdev": 0, "T80_mean": 76.74315556, @@ -16297,9 +16297,9 @@ }, "1:7:31": { "key": "1:7:31", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C34H24N2OS", + "smiles": "c1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(-c3cc4cc(-c5cccs5)ccc4o3)c2)cc1", + "molecularWeight": 508.64600000000024, "SO_mean": 1.282460888, "SO_stdev": 0, "T80_mean": 69.77473448, @@ -16307,9 +16307,9 @@ }, "1:7:32": { "key": "1:7:32", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C21H14N2OS", + "smiles": "Nc1ccc2cccc(-c3cc4cc(-c5cccs5)ccc4o3)c2n1", + "molecularWeight": 342.42300000000006, "SO_mean": 3.091904913, "SO_stdev": 0, "T80_mean": 39.38655907, @@ -16317,9 +16317,9 @@ }, "1:7:33": { "key": "1:7:33", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C26H25NO5S", + "smiles": "CC(C)(C)OC(=O)NC(Cc1ccc(-c2cc3cc(-c4cccs4)ccc3o2)cc1)C(=O)O", + "molecularWeight": 463.5550000000001, "SO_mean": 1.958699824, "SO_stdev": 0, "T80_mean": 94.43218557, @@ -16327,9 +16327,9 @@ }, "1:7:34": { "key": "1:7:34", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C32H20OS", + "smiles": "c1ccc(-c2c3ccccc3c(-c3cc4cc(-c5cccs5)ccc4o3)c3ccccc23)cc1", + "molecularWeight": 452.5780000000001, "SO_mean": 2.663512097, "SO_stdev": 0, "T80_mean": 22.17335143, @@ -16337,9 +16337,9 @@ }, "1:7:35": { "key": "1:7:35", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H16O3S2", + "smiles": "O=S(=O)(c1ccccc1)c1ccc(-c2cc3cc(-c4cccs4)ccc3o2)cc1", + "molecularWeight": 416.5230000000001, "SO_mean": 3.175722766, "SO_stdev": 0, "T80_mean": 64.57362307, @@ -16347,9 +16347,9 @@ }, "1:7:36": { "key": "1:7:36", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C23H20F3NO4S2", + "smiles": "CCN(CC)S(=O)(=O)c1ccc(OC(F)(F)F)cc1-c1cc2cc(-c3cccs3)ccc2o1", + "molecularWeight": 495.5440000000002, "SO_mean": 0.993395123, "SO_stdev": 0, "T80_mean": 86.61707746, @@ -16357,9 +16357,9 @@ }, "1:7:37": { "key": "1:7:37", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C20H13FO4S", + "smiles": "O=C(O)COc1cc(F)ccc1-c1cc2cc(-c3cccs3)ccc2o1", + "molecularWeight": 368.38500000000005, "SO_mean": 1.146502604, "SO_stdev": 0, "T80_mean": 97.71603497, @@ -16367,9 +16367,9 @@ }, "1:7:38": { "key": "1:7:38", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C26H23NO4S", + "smiles": "COc1ccc2c(c1)c(-c1cc3cc(-c4cccs4)ccc3o1)cn2C(=O)OC(C)(C)C", + "molecularWeight": 445.54000000000025, "SO_mean": 2.144132565, "SO_stdev": 0, "T80_mean": 31.8697606, @@ -16377,9 +16377,9 @@ }, "1:7:39": { "key": "1:7:39", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C19H11FN2OS", + "smiles": "N#Cc1ccc(-c2cc3cc(-c4cccs4)ccc3o2)c(F)c1N", + "molecularWeight": 334.3750000000001, "SO_mean": 3.04494026, "SO_stdev": 0, "T80_mean": 56.34566684, @@ -16387,9 +16387,9 @@ }, "1:7:40": { "key": "1:7:40", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C22H14OS", + "smiles": "c1csc(-c2ccc3oc(-c4ccc5ccccc5c4)cc3c2)c1", + "molecularWeight": 326.4200000000001, "SO_mean": 2.583160805, "SO_stdev": 0, "T80_mean": 64.61732829, @@ -16397,9 +16397,9 @@ }, "1:7:41": { "key": "1:7:41", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C18H13N3O3S", + "smiles": "COC(=O)c1nc(-c2cc3cc(-c4cccs4)ccc3o2)cnc1N", + "molecularWeight": 351.3870000000001, "SO_mean": 3.44386621, "SO_stdev": 0, "T80_mean": 34.02318463, @@ -16407,9 +16407,9 @@ }, "1:7:42": { "key": "1:7:42", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C22H18N2O3S", + "smiles": "O=[N+]([O-])c1ccc(N2CCCC2)c(-c2cc3cc(-c4cccs4)ccc3o2)c1", + "molecularWeight": 390.464, "SO_mean": 2.718582253, "SO_stdev": 0, "T80_mean": 16.32966894, @@ -16417,9 +16417,9 @@ }, "1:7:43": { "key": "1:7:43", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C20H16N2OS2", + "smiles": "CNC(=S)Nc1ccccc1-c1cc2cc(-c3cccs3)ccc2o1", + "molecularWeight": 364.49500000000006, "SO_mean": 1.055540836, "SO_stdev": 0, "T80_mean": 43.17863368, @@ -16427,9 +16427,9 @@ }, "1:7:44": { "key": "1:7:44", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C18H12N4OS", + "smiles": "Cc1cc(-c2cc3cc(-c4cccs4)ccc3o2)c2nnnn2c1", + "molecularWeight": 332.38800000000003, "SO_mean": 2.861056376, "SO_stdev": 0, "T80_mean": 34.37440647, @@ -16437,9 +16437,9 @@ }, "1:7:45": { "key": "1:7:45", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C26H16OS", + "smiles": "c1csc(-c2ccc3oc(-c4ccc5cc6ccccc6cc5c4)cc3c2)c1", + "molecularWeight": 376.4800000000001, "SO_mean": 5.221852238, "SO_stdev": 0, "T80_mean": 26.97034048, @@ -16447,9 +16447,9 @@ }, "1:7:46": { "key": "1:7:46", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C36H26OSSi", + "smiles": "c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3cc4cc(-c5cccs5)ccc4o3)c2)cc1", + "molecularWeight": 534.7560000000003, "SO_mean": 1.850560988, "SO_stdev": 0, "T80_mean": 47.86528339, @@ -16457,9 +16457,9 @@ }, "1:7:47": { "key": "1:7:47", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C16H10O2S", + "smiles": "c1coc(-c2cc3cc(-c4cccs4)ccc3o2)c1", + "molecularWeight": 266.32099999999997, "SO_mean": 1.677039451, "SO_stdev": 0, "T80_mean": 93.29426657, @@ -16467,9 +16467,9 @@ }, "1:7:48": { "key": "1:7:48", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C17H13N3OS", + "smiles": "Nc1cnc(-c2cc3cc(-c4cccs4)ccc3o2)cc1N", + "molecularWeight": 307.37800000000004, "SO_mean": 2.1604707, "SO_stdev": 0, "T80_mean": 49.70393371, @@ -16477,9 +16477,9 @@ }, "1:7:49": { "key": "1:7:49", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C23H22N2O3S2", + "smiles": "CN1CCN(S(=O)(=O)c2ccc(-c3cc4cc(-c5cccs5)ccc4o3)cc2)CC1", + "molecularWeight": 438.5740000000002, "SO_mean": 2.800384438, "SO_stdev": 0, "T80_mean": 74.09488078, @@ -16487,9 +16487,9 @@ }, "1:7:50": { "key": "1:7:50", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C17H13N3OS", + "smiles": "Cc1nc(N)ncc1-c1cc2cc(-c3cccs3)ccc2o1", + "molecularWeight": 307.37800000000004, "SO_mean": 1.174657668, "SO_stdev": 0, "T80_mean": 82.22167656, @@ -16497,9 +16497,9 @@ }, "1:7:51": { "key": "1:7:51", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C19H10F4O2S", + "smiles": "Fc1cc(-c2cc3cc(-c4cccs4)ccc3o2)ccc1OC(F)(F)F", + "molecularWeight": 378.34600000000006, "SO_mean": 1.82011897, "SO_stdev": 0, "T80_mean": 91.53187964, @@ -16507,9 +16507,9 @@ }, "1:7:52": { "key": "1:7:52", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C25H17FO3S", + "smiles": "Oc1c(-c2cc3cc(-c4cccs4)ccc3o2)ccc(OCc2ccccc2)c1F", + "molecularWeight": 416.4730000000001, "SO_mean": 2.551884448, "SO_stdev": 0, "T80_mean": 77.2131941, @@ -16517,9 +16517,9 @@ }, "1:7:53": { "key": "1:7:53", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C21H17NO3S2", + "smiles": "O=S(=O)(c1cccc(-c2cc3cc(-c4cccs4)ccc3o2)c1)N1CCC1", + "molecularWeight": 395.50500000000017, "SO_mean": 1.694845731, "SO_stdev": 0, "T80_mean": 90.33048412, @@ -16527,9 +16527,9 @@ }, "1:7:54": { "key": "1:7:54", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C22H17N3O2S", + "smiles": "NCc1nc(Cc2ccccc2-c2cc3cc(-c4cccs4)ccc3o2)no1", + "molecularWeight": 387.46400000000006, "SO_mean": 0.256847702, "SO_stdev": 0, "T80_mean": 87.39332208, @@ -16537,9 +16537,9 @@ }, "1:7:55": { "key": "1:7:55", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C20H10F3NOS", + "smiles": "N#Cc1ccc(C(F)(F)F)cc1-c1cc2cc(-c3cccs3)ccc2o1", + "molecularWeight": 369.3670000000001, "SO_mean": 2.258946107, "SO_stdev": 0, "T80_mean": 41.14848459, @@ -16547,9 +16547,9 @@ }, "1:7:56": { "key": "1:7:56", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C19H12N2OS", + "smiles": "N#Cc1cc(N)ccc1-c1cc2cc(-c3cccs3)ccc2o1", + "molecularWeight": 316.38500000000005, "SO_mean": 3.494371308, "SO_stdev": 0, "T80_mean": 21.87536796, @@ -16557,9 +16557,9 @@ }, "1:7:57": { "key": "1:7:57", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C19H10F3NO3S", + "smiles": "O=[N+]([O-])c1cc(-c2cc3cc(-c4cccs4)ccc3o2)cc(C(F)(F)F)c1", + "molecularWeight": 389.3540000000001, "SO_mean": 2.162246029, "SO_stdev": 0, "T80_mean": 19.07817882, @@ -16567,9 +16567,9 @@ }, "1:7:58": { "key": "1:7:58", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C21H12N2O3S", + "smiles": "O=[N+]([O-])c1ccc(-c2cc3cc(-c4cccs4)ccc3o2)c2cccnc12", + "molecularWeight": 372.4050000000001, "SO_mean": 3.230408972, "SO_stdev": 0, "T80_mean": 7.09731135, @@ -16577,9 +16577,9 @@ }, "1:7:59": { "key": "1:7:59", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C21H18O3S2", + "smiles": "CCCS(=O)(=O)c1cccc(-c2cc3cc(-c4cccs4)ccc3o2)c1", + "molecularWeight": 382.5060000000001, "SO_mean": 1.784181544, "SO_stdev": 0, "T80_mean": 89.95865131, @@ -16587,9 +16587,9 @@ }, "1:7:60": { "key": "1:7:60", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C17H7F4NOS", + "smiles": "Fc1nc(F)c(F)c(-c2cc3cc(-c4cccs4)ccc3o2)c1F", + "molecularWeight": 349.3080000000001, "SO_mean": 1.721602086, "SO_stdev": 0, "T80_mean": 73.79607893, @@ -16597,9 +16597,9 @@ }, "1:7:61": { "key": "1:7:61", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C20H16N2O3S", + "smiles": "COC(=O)c1cc(-c2cc3cc(-c4cccs4)ccc3o2)cc(N)c1N", + "molecularWeight": 364.42600000000016, "SO_mean": 3.10986397, "SO_stdev": 0, "T80_mean": 15.9508874, @@ -16607,9 +16607,9 @@ }, "1:7:62": { "key": "1:7:62", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C26H27N3O5S", + "smiles": "CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2cc3cc(-c4cccs4)ccc3o2)cn1", + "molecularWeight": 493.5850000000002, "SO_mean": 2.685151299, "SO_stdev": 0, "T80_mean": 51.75998015, @@ -16617,9 +16617,9 @@ }, "1:7:63": { "key": "1:7:63", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C26H16FNOS", + "smiles": "Fc1ccccc1-c1cc2cc(-c3cc4cc(-c5cccs5)ccc4o3)ccc2[nH]1", + "molecularWeight": 409.48500000000007, "SO_mean": 4.016057095, "SO_stdev": 0, "T80_mean": 64.54575217, @@ -16627,9 +16627,9 @@ }, "1:7:64": { "key": "1:7:64", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C28H26O2S", + "smiles": "Oc1ccc(-c2cc3cc(-c4cccs4)ccc3o2)cc1C12CC3CC(CC(C3)C1)C2", + "molecularWeight": 426.58100000000036, "SO_mean": 2.050268593, "SO_stdev": 0, "T80_mean": 91.90990365, @@ -16637,9 +16637,9 @@ }, "1:7:65": { "key": "1:7:65", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C22H14N2O2S", + "smiles": "c1cncc(Oc2ccc(-c3cc4cc(-c5cccs5)ccc4o3)cn2)c1", + "molecularWeight": 370.43300000000005, "SO_mean": 2.139428291, "SO_stdev": 0, "T80_mean": 67.95460752, @@ -16647,9 +16647,9 @@ }, "1:7:66": { "key": "1:7:66", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C21H13FO3S", + "smiles": "O=C(O)C=Cc1ccc(-c2cc3cc(-c4cccs4)ccc3o2)c(F)c1", + "molecularWeight": 364.39700000000005, "SO_mean": 6.075086142, "SO_stdev": 0, "T80_mean": 22.9792254, @@ -16657,9 +16657,9 @@ }, "1:7:67": { "key": "1:7:67", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C23H23NO3S2", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(-c2cc3cc(-c4cccs4)ccc3o2)c1", + "molecularWeight": 425.5750000000001, "SO_mean": 1.68381272, "SO_stdev": 0, "T80_mean": 85.31549786, @@ -16667,9 +16667,9 @@ }, "1:7:68": { "key": "1:7:68", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C25H14F3NO4S", + "smiles": "O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2cc3cc(-c4cccs4)ccc3o2)cc1", + "molecularWeight": 481.4510000000002, "SO_mean": 2.606236722, "SO_stdev": 0, "T80_mean": 36.83541916, @@ -16677,9 +16677,9 @@ }, "1:7:69": { "key": "1:7:69", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C16H8N2OS2", + "smiles": "N#Cc1csc(-c2cc3cc(-c4cccs4)ccc3o2)n1", + "molecularWeight": 308.38700000000006, "SO_mean": 2.321770214, "SO_stdev": 0, "T80_mean": 47.95532955, @@ -16687,9 +16687,9 @@ }, "1:7:70": { "key": "1:7:70", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C25H25NO3S", + "smiles": "CC(NC(=O)OC(C)(C)C)c1ccc(-c2cc3cc(-c4cccs4)ccc3o2)cc1", + "molecularWeight": 419.5460000000001, "SO_mean": 1.996973837, "SO_stdev": 0, "T80_mean": 95.98087495, @@ -16697,9 +16697,9 @@ }, "1:7:71": { "key": "1:7:71", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C25H21NO3S", + "smiles": "CC(C)(C)OC(=O)n1ccc2ccc(-c3cc4cc(-c5cccs5)ccc4o3)cc21", + "molecularWeight": 415.5140000000001, "SO_mean": 3.099814355, "SO_stdev": 0, "T80_mean": 59.87098544, @@ -16707,9 +16707,9 @@ }, "1:7:72": { "key": "1:7:72", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C23H15NO3S2", + "smiles": "O=C(O)c1csc(Cc2ccccc2-c2cc3cc(-c4cccs4)ccc3o2)n1", + "molecularWeight": 417.51100000000014, "SO_mean": 1.140796114, "SO_stdev": 0, "T80_mean": 78.5023779, @@ -16717,9 +16717,9 @@ }, "1:7:73": { "key": "1:7:73", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H26OS2", + "smiles": "CCCCCCCCc1ccsc1-c1cc2cc(-c3cccs3)ccc2o1", + "molecularWeight": 394.60500000000013, "SO_mean": 1.612141389, "SO_stdev": 0, "T80_mean": 82.31310283, @@ -16727,9 +16727,9 @@ }, "1:7:74": { "key": "1:7:74", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C30H29NO5S", + "smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(-c3cc4cc(-c5cccs5)ccc4o3)ccc1O2", + "molecularWeight": 515.6310000000002, "SO_mean": 2.368456122, "SO_stdev": 0, "T80_mean": 77.29907106, @@ -16737,9 +16737,9 @@ }, "1:7:75": { "key": "1:7:75", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C21H19NO4S2", + "smiles": "CCNS(=O)(=O)c1cc(-c2cc3cc(-c4cccs4)ccc3o2)ccc1OC", + "molecularWeight": 413.52000000000015, "SO_mean": 2.184931975, "SO_stdev": 0, "T80_mean": 73.7017982, @@ -16747,9 +16747,9 @@ }, "1:7:76": { "key": "1:7:76", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C23H22OS2", + "smiles": "CCCCSCc1ccccc1-c1cc2cc(-c3cccs3)ccc2o1", + "molecularWeight": 378.56200000000007, "SO_mean": 0.505302008, "SO_stdev": 0, "T80_mean": 90.84928288, @@ -16757,9 +16757,9 @@ }, "1:7:77": { "key": "1:7:77", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C31H24N2O4S", + "smiles": "Cc1noc(-c2ccc(-c3cc4cc(-c5cccs5)ccc4o3)cc2)c1NC(=O)OC(C)c1ccccc1", + "molecularWeight": 520.6100000000002, "SO_mean": 5.064555918, "SO_stdev": 0, "T80_mean": 50.24010781, @@ -16767,9 +16767,9 @@ }, "1:7:78": { "key": "1:7:78", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C15H11N3OS", + "smiles": "Nc1cc(-c2cc3cc(-c4cccs4)ccc3o2)[nH]n1", + "molecularWeight": 281.34, "SO_mean": 1.142096154, "SO_stdev": 0, "T80_mean": 90.14208421, @@ -16777,9 +16777,9 @@ }, "1:7:79": { "key": "1:7:79", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C36H42OS", + "smiles": "c1csc(-c2ccc3oc(-c4c(C5CCCCC5)cc(C5CCCCC5)cc4C4CCCCC4)cc3c2)c1", + "molecularWeight": 522.7980000000005, "SO_mean": 0.302282258, "SO_stdev": 0, "T80_mean": 82.02585698, @@ -16787,9 +16787,9 @@ }, "1:7:80": { "key": "1:7:80", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C23H22N2O3S2", + "smiles": "CC(C)(C)OC(=O)N1CCc2nc(-c3cc4cc(-c5cccs5)ccc4o3)sc2C1", + "molecularWeight": 438.5740000000001, "SO_mean": 3.176683431, "SO_stdev": 0, "T80_mean": 47.43927114, @@ -16797,9 +16797,9 @@ }, "1:7:81": { "key": "1:7:81", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C18H12O3S", + "smiles": "Oc1ccc(O)c(-c2cc3cc(-c4cccs4)ccc3o2)c1", + "molecularWeight": 308.35800000000006, "SO_mean": 2.329171776, "SO_stdev": 0, "T80_mean": 76.05696567, @@ -16807,9 +16807,9 @@ }, "1:7:82": { "key": "1:7:82", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C26H23FN2OS", + "smiles": "Cc1nc2cc(-c3cc4cc(-c5cccs5)ccc4o3)c(F)cc2n1C1CCCCC1", + "molecularWeight": 430.5480000000003, "SO_mean": 2.274926666, "SO_stdev": 0, "T80_mean": 75.50383004, @@ -16817,9 +16817,9 @@ }, "1:7:83": { "key": "1:7:83", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C30H21NOS", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(-c3cc4cc(-c5cccs5)ccc4o3)cc2)cc1", + "molecularWeight": 443.5710000000001, "SO_mean": 6.261894493, "SO_stdev": 0, "T80_mean": 22.9006356, @@ -16827,9 +16827,9 @@ }, "1:7:84": { "key": "1:7:84", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H23NO3S", + "smiles": "Cc1ccc(NC(=O)OC(C)(C)C)cc1-c1cc2cc(-c3cccs3)ccc2o1", + "molecularWeight": 405.5190000000001, "SO_mean": 0.832161516, "SO_stdev": 0, "T80_mean": 68.83737602, @@ -16837,9 +16837,9 @@ }, "1:7:85": { "key": "1:7:85", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H21NO4S", + "smiles": "COC(=O)c1ccc(N2CCOCC2)c(-c2cc3cc(-c4cccs4)ccc3o2)c1", + "molecularWeight": 419.50200000000007, "SO_mean": 1.694742151, "SO_stdev": 0, "T80_mean": 78.81700494, @@ -16847,9 +16847,9 @@ }, "1:7:86": { "key": "1:7:86", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C22H18O4S", + "smiles": "CCOC(=O)COc1ccccc1-c1cc2cc(-c3cccs3)ccc2o1", + "molecularWeight": 378.44900000000007, "SO_mean": 1.784332611, "SO_stdev": 0, "T80_mean": 93.06415937, @@ -16857,9 +16857,9 @@ }, "1:7:87": { "key": "1:7:87", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C21H16OS", + "smiles": "C=CCc1ccc(-c2cc3cc(-c4cccs4)ccc3o2)cc1", + "molecularWeight": 316.425, "SO_mean": 2.067797607, "SO_stdev": 0, "T80_mean": 86.05347196, @@ -16867,9 +16867,9 @@ }, "1:7:88": { "key": "1:7:88", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C23H19NO2S", + "smiles": "O=Cc1c(-c2cc3cc(-c4cccs4)ccc3o2)cccc1N1CCCC1", + "molecularWeight": 373.4770000000002, "SO_mean": 2.301535402, "SO_stdev": 0, "T80_mean": 5.632798976, @@ -16877,9 +16877,9 @@ }, "1:7:89": { "key": "1:7:89", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C27H30OS", + "smiles": "CCCCCCCCCc1ccc(-c2cc3cc(-c4cccs4)ccc3o2)cc1", + "molecularWeight": 402.60300000000007, "SO_mean": 2.050259844, "SO_stdev": 0, "T80_mean": 94.73471599, @@ -16887,9 +16887,9 @@ }, "1:7:90": { "key": "1:7:90", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C22H18O4S", + "smiles": "CCOc1c(OC)cc(C=O)cc1-c1cc2cc(-c3cccs3)ccc2o1", + "molecularWeight": 378.44900000000007, "SO_mean": 1.679031867, "SO_stdev": 0, "T80_mean": 57.53078649, @@ -16897,9 +16897,9 @@ }, "1:7:91": { "key": "1:7:91", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C32H32OS", + "smiles": "CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2cc3cc(-c4cccs4)ccc3o2)cc1", + "molecularWeight": 464.67400000000015, "SO_mean": 1.338061034, "SO_stdev": 0, "T80_mean": 70.84607465, @@ -16907,9 +16907,9 @@ }, "1:7:92": { "key": "1:7:92", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H22O4S", + "smiles": "COC(=O)c1cc(OCC(C)C)cc(-c2cc3cc(-c4cccs4)ccc3o2)c1", + "molecularWeight": 406.5030000000001, "SO_mean": 1.740506492, "SO_stdev": 0, "T80_mean": 72.86878542, @@ -16917,9 +16917,9 @@ }, "1:7:93": { "key": "1:7:93", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C25H17FO2S", + "smiles": "OC(c1ccc(-c2cc3cc(-c4cccs4)ccc3o2)cc1)c1cccc(F)c1", + "molecularWeight": 400.4740000000001, "SO_mean": 2.17128082, "SO_stdev": 0, "T80_mean": 76.92740812, @@ -16927,9 +16927,9 @@ }, "1:7:94": { "key": "1:7:94", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C25H26N2O5S2", + "smiles": "CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2cc3cc(-c4cccs4)ccc3o2)cc1", + "molecularWeight": 498.6260000000002, "SO_mean": 2.844620667, "SO_stdev": 0, "T80_mean": 83.17338773, @@ -16937,9 +16937,9 @@ }, "1:7:95": { "key": "1:7:95", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C26H17F3O2S", + "smiles": "FC(F)(F)c1ccc(OCc2ccccc2)c(-c2cc3cc(-c4cccs4)ccc3o2)c1", + "molecularWeight": 450.48100000000017, "SO_mean": 1.650056429, "SO_stdev": 0, "T80_mean": 75.69721817, @@ -16947,9 +16947,9 @@ }, "1:7:96": { "key": "1:7:96", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C26H14O3S", + "smiles": "O=C1c2ccccc2C(=O)c2cc(-c3cc4cc(-c5cccs5)ccc4o3)ccc21", + "molecularWeight": 406.46200000000005, "SO_mean": 5.108506144, "SO_stdev": 0, "T80_mean": 17.15280285, @@ -16957,9 +16957,9 @@ }, "1:7:97": { "key": "1:7:97", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C24H24N2O4S", + "smiles": "CCCNc1cc(OCCC)c(-c2cc3cc(-c4cccs4)ccc3o2)cc1[N+](=O)[O-]", + "molecularWeight": 436.53300000000013, "SO_mean": 4.016477946, "SO_stdev": 0, "T80_mean": 21.12377339, @@ -16967,9 +16967,9 @@ }, "1:7:98": { "key": "1:7:98", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C19H13NO2S", + "smiles": "NC(=O)c1ccc(-c2cc3cc(-c4cccs4)ccc3o2)cc1", + "molecularWeight": 319.38500000000005, "SO_mean": 2.550037164, "SO_stdev": 0, "T80_mean": 75.75636269, @@ -16977,9 +16977,9 @@ }, "1:7:99": { "key": "1:7:99", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C21H16O4S", + "smiles": "COc1cc(-c2cc3cc(-c4cccs4)ccc3o2)ccc1CC(=O)O", + "molecularWeight": 364.42200000000014, "SO_mean": 2.023055993, "SO_stdev": 0, "T80_mean": 80.30777065, @@ -16987,9 +16987,9 @@ }, "1:7:100": { "key": "1:7:100", - "chemicalFormula": "C4H3S", - "smiles": "C1=CC=[C-]S1", - "molecularWeight": 83.1, + "chemicalFormula": "C37H22O2S", + "smiles": "c1csc(-c2ccc3oc(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)cc3c2)c1", + "molecularWeight": 530.6480000000003, "SO_mean": 4.731602825, "SO_stdev": 0, "T80_mean": 31.76595081, @@ -16997,9 +16997,9 @@ }, "2:0:0": { "key": "2:0:0", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C8H7BS2", + "smiles": "Bc2ccc(c1cccs1)s2", + "molecularWeight": 178.08999999999997, "SO_mean": 6.680648450784999, "SO_stdev": 2.7676616976402837, "T80_mean": 26.7806303880325, @@ -17007,9 +17007,9 @@ }, "2:0:1": { "key": "2:0:1", - "chemicalFormula": "C24H32S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 416.8, + "chemicalFormula": "C18H18N2O3S2", + "smiles": "CC(C)COc1cc(N)c([N+](=O)[O-])cc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 374.4870000000001, "SO_mean": 7.546624151125, "SO_stdev": 2.854972959501839, "T80_mean": 8.3698912255, @@ -17017,9 +17017,9 @@ }, "2:0:2": { "key": "2:0:2", - "chemicalFormula": "C19H21N3S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 355.6, + "chemicalFormula": "C24H32S3", + "smiles": "CCCCCCCCCCCCc1ccsc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 416.72100000000006, "SO_mean": 5.1615049205, "SO_stdev": 2.266995214478758, "T80_mean": 30.294064654, @@ -17027,9 +17027,9 @@ }, "2:0:3": { "key": "2:0:3", - "chemicalFormula": "C23H23NO3S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 425.6, + "chemicalFormula": "C18H16FNOS2", + "smiles": "CCCNC(=O)c1cc(F)ccc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 345.464, "SO_mean": 4.825416424875, "SO_stdev": 2.2454973566438485, "T80_mean": 41.632396455, @@ -17037,9 +17037,9 @@ }, "2:0:4": { "key": "2:0:4", - "chemicalFormula": "C19H15NO2S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 353.5, + "chemicalFormula": "C14H9FS2", + "smiles": "Fc1cccc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 260.358, "SO_mean": 6.191807506125, "SO_stdev": 2.7707557394925377, "T80_mean": 39.23312259625, @@ -17047,9 +17047,9 @@ }, "2:0:5": { "key": "2:0:5", - "chemicalFormula": "C32H20S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 468.7, + "chemicalFormula": "C13H13N3O2S3", + "smiles": "CN(C)S(=O)(=O)n1cnc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 339.46700000000004, "SO_mean": 6.05518084775, "SO_stdev": 2.6565076372534326, "T80_mean": 41.63692683875, @@ -17057,9 +17057,9 @@ }, "2:0:6": { "key": "2:0:6", - "chemicalFormula": "C28H22O2S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 454.7, + "chemicalFormula": "C20H13NO3S2", + "smiles": "O=[N+]([O-])c1ccc(Oc2ccccc2-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 379.46200000000005, "SO_mean": 5.4359579765, "SO_stdev": 2.571539025692827, "T80_mean": 32.07012527625, @@ -17067,9 +17067,9 @@ }, "2:0:7": { "key": "2:0:7", - "chemicalFormula": "C19H15NOS3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 369.6, + "chemicalFormula": "C19H21N3S2", + "smiles": "Cc1cc(N2CCN(C)CC2)ncc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 355.53200000000004, "SO_mean": 6.644367683, "SO_stdev": 2.852322050169212, "T80_mean": 22.735188760625, @@ -17077,9 +17077,9 @@ }, "2:0:8": { "key": "2:0:8", - "chemicalFormula": "C20H19NO2S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 381.6, + "chemicalFormula": "C16H12N2O4S2", + "smiles": "COC(=O)c1cc(-c2ccc(-c3cccs3)s2)c(N)c([N+](=O)[O-])c1", + "molecularWeight": 360.4160000000001, "SO_mean": 6.279790299125, "SO_stdev": 2.4525970911236974, "T80_mean": 4.098368051125, @@ -17087,9 +17087,9 @@ }, "2:0:9": { "key": "2:0:9", - "chemicalFormula": "C26H27NO4S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 481.7, + "chemicalFormula": "C26H19FS3", + "smiles": "Cc1ccc(-c2ccc(-c3cccs3)s2)cc1Cc1ccc(-c2ccc(F)cc2)s1", + "molecularWeight": 446.63700000000017, "SO_mean": 6.875870706375, "SO_stdev": 2.7012076270242713, "T80_mean": 49.10199105875, @@ -17097,9 +17097,9 @@ }, "2:0:10": { "key": "2:0:10", - "chemicalFormula": "C28H30S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 430.7, + "chemicalFormula": "C15H8N2O6S2", + "smiles": "O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-c1ccc(-c2cccs2)s1", + "molecularWeight": 376.37100000000004, "SO_mean": 5.4439286335, "SO_stdev": 2.2828188399600973, "T80_mean": 10.728701017875, @@ -17107,9 +17107,9 @@ }, "2:0:11": { "key": "2:0:11", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C17H11NS4", + "smiles": "S=c1[nH]c(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)cs1", + "molecularWeight": 357.55, "SO_mean": 9.14320392275, "SO_stdev": 2.8969728418478047, "T80_mean": 28.309777344625, @@ -17117,9 +17117,9 @@ }, "2:0:12": { "key": "2:0:12", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H22O2S2", + "smiles": "c1ccc(COc2cc(OCc3ccccc3)cc(-c3ccc(-c4cccs4)s3)c2)cc1", + "molecularWeight": 454.6160000000001, "SO_mean": 6.411189245, "SO_stdev": 2.73641583004195, "T80_mean": 21.6488536425, @@ -17127,9 +17127,9 @@ }, "2:0:13": { "key": "2:0:13", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C16H10N2OS2", + "smiles": "O=c1[nH]cnc2cc(-c3ccc(-c4cccs4)s3)ccc12", + "molecularWeight": 310.403, "SO_mean": 7.249258120375, "SO_stdev": 2.8908274499958653, "T80_mean": 15.228951803125, @@ -17137,9 +17137,9 @@ }, "2:0:14": { "key": "2:0:14", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C17H14O3S2", + "smiles": "COC(=O)c1ccc(OC)c(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 330.43, "SO_mean": 6.189913609375, "SO_stdev": 2.8083360443370973, "T80_mean": 32.02837930875, @@ -17147,9 +17147,9 @@ }, "2:0:15": { "key": "2:0:15", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C20H17NO2S2", + "smiles": "CCOC(=O)Cn1ccc2cc(-c3ccc(-c4cccs4)s3)ccc21", + "molecularWeight": 367.49500000000006, "SO_mean": 6.648799549375, "SO_stdev": 2.782054812472955, "T80_mean": 22.358015409875, @@ -17157,9 +17157,9 @@ }, "2:0:16": { "key": "2:0:16", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C17H16S2", + "smiles": "Cc1cc(C)c(-c2ccc(-c3cccs3)s2)cc1C", + "molecularWeight": 284.44900000000007, "SO_mean": 5.314550585125001, "SO_stdev": 2.5459818391678932, "T80_mean": 36.08726679625, @@ -17167,9 +17167,9 @@ }, "2:0:17": { "key": "2:0:17", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C22H13NO5S3", + "smiles": "Nc1c(S(=O)(=O)O)cc(-c2ccc(-c3cccs3)s2)c2c1C(=O)c1ccccc1C2=O", + "molecularWeight": 467.5490000000002, "SO_mean": 6.52227680925, "SO_stdev": 2.3283979344180734, "T80_mean": 15.2675761245, @@ -17177,9 +17177,9 @@ }, "2:0:18": { "key": "2:0:18", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C23H23NO3S2", + "smiles": "CC(C)(C)OC(=O)CN1C(=O)CCc2cc(-c3ccc(-c4cccs4)s3)ccc21", + "molecularWeight": 425.57500000000005, "SO_mean": 7.12704918075, "SO_stdev": 2.792169454608941, "T80_mean": 32.302903580875, @@ -17187,9 +17187,9 @@ }, "2:0:19": { "key": "2:0:19", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C16H16N2O2S4", + "smiles": "O=S(=O)(c1ccc(-c2ccc(-c3cccs3)s2)s1)N1CCNCC1", + "molecularWeight": 396.5840000000002, "SO_mean": 7.8385720687500005, "SO_stdev": 2.5668736244609125, "T80_mean": 23.5594810375, @@ -17197,9 +17197,9 @@ }, "2:0:20": { "key": "2:0:20", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C21H20N2O3S2", + "smiles": "O=C(NC1CCCCC1)c1ccc(-c2ccc(-c3cccs3)s2)c([N+](=O)[O-])c1", + "molecularWeight": 412.5360000000001, "SO_mean": 6.359111255625, "SO_stdev": 2.4776032295121837, "T80_mean": 25.17084740125, @@ -17207,9 +17207,9 @@ }, "2:0:21": { "key": "2:0:21", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C30H29FN4O2S2", + "smiles": "COc1cc2c(Nc3ccc(-c4ccc(-c5cccs5)s4)cc3F)ncnc2cc1OCC1CCN(C)CC1", + "molecularWeight": 560.72, "SO_mean": 9.94255925225, "SO_stdev": 2.572961063017294, "T80_mean": 28.91343067, @@ -17217,9 +17217,9 @@ }, "2:0:22": { "key": "2:0:22", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C22H18N2O3S2", + "smiles": "COc1ccc(CNc2ccc([N+](=O)[O-])cc2-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 422.53100000000006, "SO_mean": 7.085135976625, "SO_stdev": 2.2765207722698415, "T80_mean": 2.778280700875, @@ -17227,9 +17227,9 @@ }, "2:0:23": { "key": "2:0:23", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C19H15NO2S2", + "smiles": "CCOC(=O)c1[nH]c2ccccc2c1-c1ccc(-c2cccs2)s1", + "molecularWeight": 353.468, "SO_mean": 6.56994016325, "SO_stdev": 2.474928008738863, "T80_mean": 10.379168973875, @@ -17237,9 +17237,9 @@ }, "2:0:24": { "key": "2:0:24", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C21H14FNOS2", + "smiles": "O=C(Nc1ccccc1)c1cc(F)ccc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 379.48100000000005, "SO_mean": 4.688089666625, "SO_stdev": 2.6288174736550665, "T80_mean": 36.63868155375, @@ -17247,9 +17247,9 @@ }, "2:0:25": { "key": "2:0:25", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C19H15NOS3", + "smiles": "COc1ccc(-c2csc(C)n2)cc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 369.536, "SO_mean": 6.33992852325, "SO_stdev": 2.4695011710878636, "T80_mean": 24.564152181875002, @@ -17257,9 +17257,9 @@ }, "2:0:26": { "key": "2:0:26", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C22H13N3O3S2", + "smiles": "O=[N+]([O-])c1cccc(-c2nc(-c3ccc(-c4ccc(-c5cccs5)s4)cc3)no2)c1", + "molecularWeight": 431.49800000000005, "SO_mean": 8.509246303, "SO_stdev": 2.990583546974345, "T80_mean": 15.6366620925, @@ -17267,9 +17267,9 @@ }, "2:0:27": { "key": "2:0:27", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C32H20S2", + "smiles": "c1csc(-c2ccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)s2)c1", + "molecularWeight": 468.64600000000013, "SO_mean": 6.648603911875, "SO_stdev": 2.4324365859119257, "T80_mean": 16.558923563125, @@ -17277,9 +17277,9 @@ }, "2:0:28": { "key": "2:0:28", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C23H15NO2S2", + "smiles": "Cc1cc(-c2ccc(-c3cccs3)s2)c2c(c1N)C(=O)c1ccccc1C2=O", + "molecularWeight": 401.51200000000017, "SO_mean": 6.636568909, "SO_stdev": 2.3663433762881594, "T80_mean": 7.0371930227499995, @@ -17287,9 +17287,9 @@ }, "2:0:29": { "key": "2:0:29", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C13H10S3", + "smiles": "Cc1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 262.42400000000004, "SO_mean": 7.431589164375, "SO_stdev": 2.5892834780067777, "T80_mean": 36.1715588815, @@ -17297,9 +17297,9 @@ }, "2:0:30": { "key": "2:0:30", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C23H20O2S2", + "smiles": "c1ccc(COCCOc2ccccc2-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 392.5450000000001, "SO_mean": 4.9206635315, "SO_stdev": 3.1980284084079984, "T80_mean": 32.92400738125, @@ -17307,9 +17307,9 @@ }, "2:0:31": { "key": "2:0:31", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C30H22N2S2", + "smiles": "c1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(-c3ccc(-c4cccs4)s3)c2)cc1", + "molecularWeight": 474.65400000000017, "SO_mean": 6.432955878875, "SO_stdev": 2.4615733148348293, "T80_mean": 33.39202406375, @@ -17317,9 +17317,9 @@ }, "2:0:32": { "key": "2:0:32", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C17H12N2S2", + "smiles": "Nc1ccc2cccc(-c3ccc(-c4cccs4)s3)c2n1", + "molecularWeight": 308.43100000000004, "SO_mean": 7.114534854125, "SO_stdev": 2.541177911299174, "T80_mean": 23.197800963125, @@ -17327,9 +17327,9 @@ }, "2:0:33": { "key": "2:0:33", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C22H23NO4S2", + "smiles": "CC(C)(C)OC(=O)NC(Cc1ccc(-c2ccc(-c3cccs3)s2)cc1)C(=O)O", + "molecularWeight": 429.56300000000005, "SO_mean": 6.552287766125, "SO_stdev": 2.7556464536467646, "T80_mean": 43.58580925, @@ -17337,9 +17337,9 @@ }, "2:0:34": { "key": "2:0:34", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H18S2", + "smiles": "c1ccc(-c2c3ccccc3c(-c3ccc(-c4cccs4)s3)c3ccccc23)cc1", + "molecularWeight": 418.58600000000007, "SO_mean": 6.4941931437500005, "SO_stdev": 2.4443164787692666, "T80_mean": 9.14739816475, @@ -17347,9 +17347,9 @@ }, "2:0:35": { "key": "2:0:35", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C20H14O2S3", + "smiles": "O=S(=O)(c1ccccc1)c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 382.531, "SO_mean": 7.417476635875, "SO_stdev": 2.9590197400225358, "T80_mean": 40.880584915, @@ -17357,9 +17357,9 @@ }, "2:0:36": { "key": "2:0:36", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C19H18F3NO3S3", + "smiles": "CCN(CC)S(=O)(=O)c1ccc(OC(F)(F)F)cc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 461.55200000000013, "SO_mean": 4.859256171375, "SO_stdev": 2.4194480897213952, "T80_mean": 36.9046731075, @@ -17367,9 +17367,9 @@ }, "2:0:37": { "key": "2:0:37", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C16H11FO3S2", + "smiles": "O=C(O)COc1cc(F)ccc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 334.39300000000003, "SO_mean": 5.923425338375, "SO_stdev": 2.7341888542910437, "T80_mean": 38.692116944875, @@ -17377,9 +17377,9 @@ }, "2:0:38": { "key": "2:0:38", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C22H21NO3S2", + "smiles": "COc1ccc2c(c1)c(-c1ccc(-c3cccs3)s1)cn2C(=O)OC(C)(C)C", + "molecularWeight": 411.5480000000002, "SO_mean": 6.333417829375, "SO_stdev": 2.800838749385922, "T80_mean": 11.99039412925, @@ -17387,9 +17387,9 @@ }, "2:0:39": { "key": "2:0:39", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C15H9FN2S2", + "smiles": "N#Cc1ccc(-c2ccc(-c3cccs3)s2)c(F)c1N", + "molecularWeight": 300.38300000000004, "SO_mean": 7.436697047875, "SO_stdev": 2.730095764301081, "T80_mean": 15.34842414625, @@ -17397,9 +17397,9 @@ }, "2:0:40": { "key": "2:0:40", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C18H12S2", + "smiles": "c1csc(-c2ccc(-c3ccc4ccccc4c3)s2)c1", + "molecularWeight": 292.428, "SO_mean": 7.5933077429999996, "SO_stdev": 3.081969375061272, "T80_mean": 29.040894559625002, @@ -17407,9 +17407,9 @@ }, "2:0:41": { "key": "2:0:41", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C14H11N3O2S2", + "smiles": "COC(=O)c1nc(-c2ccc(-c3cccs3)s2)cnc1N", + "molecularWeight": 317.3950000000001, "SO_mean": 8.155262748625, "SO_stdev": 2.7992105363796296, "T80_mean": 31.0096251125, @@ -17417,9 +17417,9 @@ }, "2:0:42": { "key": "2:0:42", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C18H16N2O2S2", + "smiles": "O=[N+]([O-])c1ccc(N2CCCC2)c(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 356.472, "SO_mean": 6.815889457625, "SO_stdev": 2.279785345873251, "T80_mean": 10.946621933375, @@ -17427,9 +17427,9 @@ }, "2:0:43": { "key": "2:0:43", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C16H14N2S3", + "smiles": "CNC(=S)Nc1ccccc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 330.503, "SO_mean": 5.332773250125, "SO_stdev": 2.2925011719434547, "T80_mean": 27.07991937125, @@ -17437,9 +17437,9 @@ }, "2:0:44": { "key": "2:0:44", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C14H10N4S2", + "smiles": "Cc1cc(-c2ccc(-c3cccs3)s2)c2nnnn2c1", + "molecularWeight": 298.396, "SO_mean": 7.458429470125, "SO_stdev": 2.521168386620387, "T80_mean": 31.92674195375, @@ -17447,9 +17447,9 @@ }, "2:0:45": { "key": "2:0:45", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C22H14S2", + "smiles": "c1csc(-c2ccc(-c3ccc4cc5ccccc5cc4c3)s2)c1", + "molecularWeight": 342.48800000000006, "SO_mean": 9.6038923095, "SO_stdev": 3.3488951947189833, "T80_mean": 13.26536238, @@ -17457,9 +17457,9 @@ }, "2:0:46": { "key": "2:0:46", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C32H24S2Si", + "smiles": "c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3ccc(-c4cccs4)s3)c2)cc1", + "molecularWeight": 500.7640000000002, "SO_mean": 6.53421106425, "SO_stdev": 2.9210721623368805, "T80_mean": 41.06461553875, @@ -17467,9 +17467,9 @@ }, "2:0:47": { "key": "2:0:47", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C12H8OS2", + "smiles": "c1coc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 232.329, "SO_mean": 6.895743272, "SO_stdev": 2.557718243481359, "T80_mean": 38.75498912625, @@ -17477,9 +17477,9 @@ }, "2:0:48": { "key": "2:0:48", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C13H11N3S2", + "smiles": "Nc1cnc(-c2ccc(-c3cccs3)s2)cc1N", + "molecularWeight": 273.386, "SO_mean": 7.1943253205, "SO_stdev": 2.7651742820702157, "T80_mean": 23.15730477725, @@ -17487,9 +17487,9 @@ }, "2:0:49": { "key": "2:0:49", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C19H20N2O2S3", + "smiles": "CN1CCN(S(=O)(=O)c2ccc(-c3ccc(-c4cccs4)s3)cc2)CC1", + "molecularWeight": 404.5820000000001, "SO_mean": 7.21862355725, "SO_stdev": 3.013887764241008, "T80_mean": 38.349076976625, @@ -17497,9 +17497,9 @@ }, "2:0:50": { "key": "2:0:50", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C13H11N3S2", + "smiles": "Cc1nc(N)ncc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 273.386, "SO_mean": 5.75976198225, "SO_stdev": 2.6611614530661725, "T80_mean": 19.8212462835, @@ -17507,9 +17507,9 @@ }, "2:0:51": { "key": "2:0:51", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C15H8F4OS2", + "smiles": "Fc1cc(-c2ccc(-c3cccs3)s2)ccc1OC(F)(F)F", + "molecularWeight": 344.35400000000004, "SO_mean": 6.3075879235, "SO_stdev": 2.737730895439442, "T80_mean": 43.107075685, @@ -17517,9 +17517,9 @@ }, "2:0:52": { "key": "2:0:52", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C21H15FO2S2", + "smiles": "Oc1c(-c2ccc(-c3cccs3)s2)ccc(OCc2ccccc2)c1F", + "molecularWeight": 382.4810000000001, "SO_mean": 6.633458872875, "SO_stdev": 2.9182902324503104, "T80_mean": 35.21873445875, @@ -17527,9 +17527,9 @@ }, "2:0:53": { "key": "2:0:53", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C17H15NO2S3", + "smiles": "O=S(=O)(c1cccc(-c2ccc(-c3cccs3)s2)c1)N1CCC1", + "molecularWeight": 361.51300000000015, "SO_mean": 6.38982742675, "SO_stdev": 2.7742785744282243, "T80_mean": 29.966954389375, @@ -17537,9 +17537,9 @@ }, "2:0:54": { "key": "2:0:54", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C18H15N3OS2", + "smiles": "NCc1nc(Cc2ccccc2-c2ccc(-c3cccs3)s2)no1", + "molecularWeight": 353.47200000000004, "SO_mean": 4.6884307947499995, "SO_stdev": 2.5386073068042205, "T80_mean": 46.8667750175, @@ -17547,9 +17547,9 @@ }, "2:0:55": { "key": "2:0:55", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C16H8F3NS2", + "smiles": "N#Cc1ccc(C(F)(F)F)cc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 335.375, "SO_mean": 5.88685537875, "SO_stdev": 2.402611386731961, "T80_mean": 15.68712858325, @@ -17557,9 +17557,9 @@ }, "2:0:56": { "key": "2:0:56", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C15H10N2S2", + "smiles": "N#Cc1cc(N)ccc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 282.39300000000003, "SO_mean": 6.92318913175, "SO_stdev": 2.6958801826745824, "T80_mean": 14.728365859375, @@ -17567,9 +17567,9 @@ }, "2:0:57": { "key": "2:0:57", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C15H8F3NO2S2", + "smiles": "O=[N+]([O-])c1cc(-c2ccc(-c3cccs3)s2)cc(C(F)(F)F)c1", + "molecularWeight": 355.362, "SO_mean": 6.6952381321250005, "SO_stdev": 2.7628697223148624, "T80_mean": 10.4049169965, @@ -17577,9 +17577,9 @@ }, "2:0:58": { "key": "2:0:58", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C17H10N2O2S2", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(-c3cccs3)s2)c2cccnc12", + "molecularWeight": 338.41300000000007, "SO_mean": 6.45010339625, "SO_stdev": 2.3372968595301185, "T80_mean": 6.6096403395, @@ -17587,9 +17587,9 @@ }, "2:0:59": { "key": "2:0:59", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C17H16O2S3", + "smiles": "CCCS(=O)(=O)c1cccc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 348.514, "SO_mean": 6.4684894413750005, "SO_stdev": 2.815596919165857, "T80_mean": 30.990808429875, @@ -17597,9 +17597,9 @@ }, "2:0:60": { "key": "2:0:60", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C13H5F4NS2", + "smiles": "Fc1nc(F)c(F)c(-c2ccc(-c3cccs3)s2)c1F", + "molecularWeight": 315.31600000000003, "SO_mean": 6.422671713125, "SO_stdev": 2.677282859909458, "T80_mean": 12.192050757625, @@ -17607,9 +17607,9 @@ }, "2:0:61": { "key": "2:0:61", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C16H14N2O2S2", + "smiles": "COC(=O)c1cc(-c2ccc(-c3cccs3)s2)cc(N)c1N", + "molecularWeight": 330.4340000000001, "SO_mean": 7.604562383, "SO_stdev": 2.6939409100297422, "T80_mean": 11.298775305374999, @@ -17617,9 +17617,9 @@ }, "2:0:62": { "key": "2:0:62", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C22H25N3O4S2", + "smiles": "CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2ccc(-c3cccs3)s2)cn1", + "molecularWeight": 459.59300000000013, "SO_mean": 6.74863890575, "SO_stdev": 2.808906259038301, "T80_mean": 14.902544426125, @@ -17627,9 +17627,9 @@ }, "2:0:63": { "key": "2:0:63", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C22H14FNS2", + "smiles": "Fc1ccccc1-c1cc2cc(-c3ccc(-c4cccs4)s3)ccc2[nH]1", + "molecularWeight": 375.493, "SO_mean": 8.83445891625, "SO_stdev": 2.9083541887397737, "T80_mean": 37.147000231250004, @@ -17637,9 +17637,9 @@ }, "2:0:64": { "key": "2:0:64", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C24H24OS2", + "smiles": "Oc1ccc(-c2ccc(-c3cccs3)s2)cc1C12CC3CC(CC(C3)C1)C2", + "molecularWeight": 392.58900000000034, "SO_mean": 6.7575074189999995, "SO_stdev": 2.8252264715165007, "T80_mean": 29.604385966625, @@ -17647,9 +17647,9 @@ }, "2:0:65": { "key": "2:0:65", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C18H12N2OS2", + "smiles": "c1cncc(Oc2ccc(-c3ccc(-c4cccs4)s3)cn2)c1", + "molecularWeight": 336.44100000000003, "SO_mean": 6.534638408375, "SO_stdev": 2.7354098029470713, "T80_mean": 33.84691733, @@ -17657,9 +17657,9 @@ }, "2:0:66": { "key": "2:0:66", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C17H11FO2S2", + "smiles": "O=C(O)C=Cc1ccc(-c2ccc(-c3cccs3)s2)c(F)c1", + "molecularWeight": 330.40500000000003, "SO_mean": 9.015607486, "SO_stdev": 3.1191702906086034, "T80_mean": 18.269373822375, @@ -17667,9 +17667,9 @@ }, "2:0:67": { "key": "2:0:67", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C19H21NO2S3", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 391.583, "SO_mean": 6.421039587125, "SO_stdev": 2.489180480303036, "T80_mean": 27.053956293375, @@ -17677,9 +17677,9 @@ }, "2:0:68": { "key": "2:0:68", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C21H12F3NO3S2", + "smiles": "O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 447.4590000000001, "SO_mean": 6.92365213025, "SO_stdev": 2.8685182658383614, "T80_mean": 16.557069437750002, @@ -17687,9 +17687,9 @@ }, "2:0:69": { "key": "2:0:69", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C12H6N2S3", + "smiles": "N#Cc1csc(-c2ccc(-c3cccs3)s2)n1", + "molecularWeight": 274.395, "SO_mean": 7.176315928125, "SO_stdev": 2.5547627532163566, "T80_mean": 15.943323167125, @@ -17697,9 +17697,9 @@ }, "2:0:70": { "key": "2:0:70", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C21H23NO2S2", + "smiles": "CC(NC(=O)OC(C)(C)C)c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 385.55400000000003, "SO_mean": 6.6103484171249995, "SO_stdev": 2.805589499265485, "T80_mean": 44.00848916875, @@ -17707,9 +17707,9 @@ }, "2:0:71": { "key": "2:0:71", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C21H19NO2S2", + "smiles": "CC(C)(C)OC(=O)n1ccc2ccc(-c3ccc(-c4cccs4)s3)cc21", + "molecularWeight": 381.52200000000005, "SO_mean": 7.35862184175, "SO_stdev": 2.758525339946966, "T80_mean": 35.0565062025, @@ -17717,9 +17717,9 @@ }, "2:0:72": { "key": "2:0:72", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C19H13NO2S3", + "smiles": "O=C(O)c1csc(Cc2ccccc2-c2ccc(-c3cccs3)s2)n1", + "molecularWeight": 383.51900000000006, "SO_mean": 4.33437234525, "SO_stdev": 1.9507390811803371, "T80_mean": 27.51819472, @@ -17727,9 +17727,9 @@ }, "2:0:73": { "key": "2:0:73", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C20H24S3", + "smiles": "CCCCCCCCc1ccsc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 360.61300000000006, "SO_mean": 5.002500286875, "SO_stdev": 2.3873674721293523, "T80_mean": 28.322842922625, @@ -17737,9 +17737,9 @@ }, "2:0:74": { "key": "2:0:74", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C26H27NO4S2", + "smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(-c3ccc(-c4cccs4)s3)ccc1O2", + "molecularWeight": 481.6390000000001, "SO_mean": 7.040558066, "SO_stdev": 2.8157646755691754, "T80_mean": 18.03253607625, @@ -17747,9 +17747,9 @@ }, "2:0:75": { "key": "2:0:75", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C17H17NO3S3", + "smiles": "CCNS(=O)(=O)c1cc(-c2ccc(-c3cccs3)s2)ccc1OC", + "molecularWeight": 379.5280000000001, "SO_mean": 6.57544179075, "SO_stdev": 2.5849163849200067, "T80_mean": 21.686742706125, @@ -17757,9 +17757,9 @@ }, "2:0:76": { "key": "2:0:76", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C19H20S3", + "smiles": "CCCCSCc1ccccc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 344.57, "SO_mean": 4.7915675085, "SO_stdev": 2.483095658014841, "T80_mean": 39.86904700375, @@ -17767,9 +17767,9 @@ }, "2:0:77": { "key": "2:0:77", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C27H22N2O3S2", + "smiles": "Cc1noc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)c1NC(=O)OC(C)c1ccccc1", + "molecularWeight": 486.61800000000017, "SO_mean": 8.691296419875, "SO_stdev": 2.7029768752046883, "T80_mean": 39.33300590375, @@ -17777,9 +17777,9 @@ }, "2:0:78": { "key": "2:0:78", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C11H9N3S2", + "smiles": "Nc1cc(-c2ccc(-c3cccs3)s2)[nH]n1", + "molecularWeight": 247.348, "SO_mean": 5.937638709625, "SO_stdev": 2.7054970846500077, "T80_mean": 19.10053534075, @@ -17787,9 +17787,9 @@ }, "2:0:79": { "key": "2:0:79", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C32H40S2", + "smiles": "c1csc(-c2ccc(-c3c(C4CCCCC4)cc(C4CCCCC4)cc3C3CCCCC3)s2)c1", + "molecularWeight": 488.8060000000004, "SO_mean": 4.383007794125, "SO_stdev": 2.32369497973294, "T80_mean": 42.6088363925, @@ -17797,9 +17797,9 @@ }, "2:0:80": { "key": "2:0:80", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C19H20N2O2S3", + "smiles": "CC(C)(C)OC(=O)N1CCc2nc(-c3ccc(-c4cccs4)s3)sc2C1", + "molecularWeight": 404.58200000000005, "SO_mean": 7.697970466125, "SO_stdev": 2.672119530238017, "T80_mean": 34.57856193375, @@ -17807,9 +17807,9 @@ }, "2:0:81": { "key": "2:0:81", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C14H10O2S2", + "smiles": "Oc1ccc(O)c(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 274.366, "SO_mean": 6.214847417875, "SO_stdev": 3.0685406449193176, "T80_mean": 23.170740991625, @@ -17817,9 +17817,9 @@ }, "2:0:82": { "key": "2:0:82", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C22H21FN2S2", + "smiles": "Cc1nc2cc(-c3ccc(-c4cccs4)s3)c(F)cc2n1C1CCCCC1", + "molecularWeight": 396.55600000000027, "SO_mean": 6.935409158375, "SO_stdev": 2.92701726768173, "T80_mean": 16.9158097415, @@ -17827,9 +17827,9 @@ }, "2:0:83": { "key": "2:0:83", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C26H19NS2", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4cccs4)s3)cc2)cc1", + "molecularWeight": 409.579, "SO_mean": 9.60170826575, "SO_stdev": 2.455761406691639, "T80_mean": 24.76709632125, @@ -17837,9 +17837,9 @@ }, "2:0:84": { "key": "2:0:84", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C20H21NO2S2", + "smiles": "Cc1ccc(NC(=O)OC(C)(C)C)cc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 371.52700000000004, "SO_mean": 5.372107672, "SO_stdev": 2.690395367928675, "T80_mean": 18.028975122875, @@ -17847,9 +17847,9 @@ }, "2:0:85": { "key": "2:0:85", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C20H19NO3S2", + "smiles": "COC(=O)c1ccc(N2CCOCC2)c(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 385.51, "SO_mean": 5.584591067875, "SO_stdev": 2.158729717988375, "T80_mean": 31.4018767025, @@ -17857,9 +17857,9 @@ }, "2:0:86": { "key": "2:0:86", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C18H16O3S2", + "smiles": "CCOC(=O)COc1ccccc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 344.457, "SO_mean": 6.22185171175, "SO_stdev": 2.8286302969519195, "T80_mean": 34.59894566875, @@ -17867,9 +17867,9 @@ }, "2:0:87": { "key": "2:0:87", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C17H14S2", + "smiles": "C=CCc1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 282.433, "SO_mean": 6.7497455816250005, "SO_stdev": 2.8013888720373745, "T80_mean": 49.04032792375, @@ -17877,9 +17877,9 @@ }, "2:0:88": { "key": "2:0:88", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C19H17NOS2", + "smiles": "O=Cc1c(-c2ccc(-c3cccs3)s2)cccc1N1CCCC1", + "molecularWeight": 339.4850000000002, "SO_mean": 6.6460996705, "SO_stdev": 2.6282581744777382, "T80_mean": 11.437047634875, @@ -17887,9 +17887,9 @@ }, "2:0:89": { "key": "2:0:89", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C23H28S2", + "smiles": "CCCCCCCCCc1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 368.61100000000005, "SO_mean": 6.3650011695, "SO_stdev": 2.834052817573925, "T80_mean": 43.92653259, @@ -17897,9 +17897,9 @@ }, "2:0:90": { "key": "2:0:90", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C18H16O3S2", + "smiles": "CCOc1c(OC)cc(C=O)cc1-c1ccc(-c2cccs2)s1", + "molecularWeight": 344.457, "SO_mean": 5.699668540125, "SO_stdev": 2.646135660310637, "T80_mean": 16.77970920575, @@ -17907,9 +17907,9 @@ }, "2:0:91": { "key": "2:0:91", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H30S2", + "smiles": "CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 430.6820000000001, "SO_mean": 5.108782678125, "SO_stdev": 2.4067299525865753, "T80_mean": 40.204862917499995, @@ -17917,9 +17917,9 @@ }, "2:0:92": { "key": "2:0:92", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C20H20O3S2", + "smiles": "COC(=O)c1cc(OCC(C)C)cc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 372.511, "SO_mean": 6.269032085875, "SO_stdev": 2.690402247532026, "T80_mean": 16.1967887345, @@ -17927,9 +17927,9 @@ }, "2:0:93": { "key": "2:0:93", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C21H15FOS2", + "smiles": "OC(c1ccc(-c2ccc(-c3cccs3)s2)cc1)c1cccc(F)c1", + "molecularWeight": 366.4820000000001, "SO_mean": 6.7192049195, "SO_stdev": 2.784088270780972, "T80_mean": 43.61804349375, @@ -17937,9 +17937,9 @@ }, "2:0:94": { "key": "2:0:94", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C21H24N2O4S3", + "smiles": "CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 464.6340000000001, "SO_mean": 6.861589789375, "SO_stdev": 3.106066832885003, "T80_mean": 37.34917309125, @@ -17947,9 +17947,9 @@ }, "2:0:95": { "key": "2:0:95", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C22H15F3OS2", + "smiles": "FC(F)(F)c1ccc(OCc2ccccc2)c(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 416.4890000000001, "SO_mean": 5.324751105875, "SO_stdev": 3.0117139764367282, "T80_mean": 35.2606233375, @@ -17957,9 +17957,9 @@ }, "2:0:96": { "key": "2:0:96", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C22H12O2S2", + "smiles": "O=C1c2ccccc2C(=O)c2cc(-c3ccc(-c4cccs4)s3)ccc21", + "molecularWeight": 372.47, "SO_mean": 8.88159179225, "SO_stdev": 2.69432654372916, "T80_mean": 2.113585050875, @@ -17967,9 +17967,9 @@ }, "2:0:97": { "key": "2:0:97", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C20H22N2O3S2", + "smiles": "CCCNc1cc(OCCC)c(-c2ccc(-c3cccs3)s2)cc1[N+](=O)[O-]", + "molecularWeight": 402.54100000000005, "SO_mean": 8.19171958475, "SO_stdev": 2.7963727500995854, "T80_mean": 11.979381189, @@ -17977,9 +17977,9 @@ }, "2:0:98": { "key": "2:0:98", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C15H11NOS2", + "smiles": "NC(=O)c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 285.393, "SO_mean": 7.042088642625, "SO_stdev": 2.8569061084625167, "T80_mean": 47.31133865375, @@ -17987,9 +17987,9 @@ }, "2:0:99": { "key": "2:0:99", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C17H14O3S2", + "smiles": "COc1cc(-c2ccc(-c3cccs3)s2)ccc1CC(=O)O", + "molecularWeight": 330.4300000000001, "SO_mean": 6.737636716625, "SO_stdev": 2.7781002612936017, "T80_mean": 35.81431012, @@ -17997,9 +17997,9 @@ }, "2:0:100": { "key": "2:0:100", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C33H20OS2", + "smiles": "c1csc(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5Oc5ccccc53)c3ccccc3-4)s2)c1", + "molecularWeight": 496.6560000000002, "SO_mean": 9.068656749, "SO_stdev": 2.9325922673907194, "T80_mean": 36.6162643425, @@ -18007,9 +18007,9 @@ }, "2:1:0": { "key": "2:1:0", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C12H8S3", + "smiles": "c1csc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 248.39700000000002, "SO_mean": 7.30087681936, "SO_stdev": 1.606589066767496, "T80_mean": 31.925192091710002, @@ -18017,9 +18017,9 @@ }, "2:1:1": { "key": "2:1:1", - "chemicalFormula": "C30H36S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 492.9, + "chemicalFormula": "C22H20N2O3S3", + "smiles": "CC(C)COc1cc(N)c([N+](=O)[O-])cc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 456.61400000000015, "SO_mean": 8.445892997, "SO_stdev": 0, "T80_mean": 19.16045671, @@ -18027,9 +18027,9 @@ }, "2:1:2": { "key": "2:1:2", - "chemicalFormula": "C25H25N3S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 431.70000000000005, + "chemicalFormula": "C28H34S4", + "smiles": "CCCCCCCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 498.8480000000001, "SO_mean": 5.030104943, "SO_stdev": 0, "T80_mean": 39.05764122, @@ -18037,9 +18037,9 @@ }, "2:1:3": { "key": "2:1:3", - "chemicalFormula": "C29H27NO3S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 501.70000000000005, + "chemicalFormula": "C22H18FNOS3", + "smiles": "CCCNC(=O)c1cc(F)ccc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 427.59100000000007, "SO_mean": 4.253051574, "SO_stdev": 0, "T80_mean": 41.13175048, @@ -18047,9 +18047,9 @@ }, "2:1:4": { "key": "2:1:4", - "chemicalFormula": "C25H19NO2S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 429.6, + "chemicalFormula": "C18H11FS3", + "smiles": "Fc1cccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1", + "molecularWeight": 342.485, "SO_mean": 6.39826192, "SO_stdev": 0, "T80_mean": 46.76125417, @@ -18057,9 +18057,9 @@ }, "2:1:5": { "key": "2:1:5", - "chemicalFormula": "C38H24S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 544.8, + "chemicalFormula": "C17H15N3O2S4", + "smiles": "CN(C)S(=O)(=O)n1cnc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1", + "molecularWeight": 421.5940000000001, "SO_mean": 5.8080376, "SO_stdev": 0, "T80_mean": 49.63533151, @@ -18067,9 +18067,9 @@ }, "2:1:6": { "key": "2:1:6", - "chemicalFormula": "C34H26O2S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 530.8, + "chemicalFormula": "C24H15NO3S3", + "smiles": "O=[N+]([O-])c1ccc(Oc2ccccc2-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1", + "molecularWeight": 461.5890000000001, "SO_mean": 5.436653732, "SO_stdev": 0, "T80_mean": 36.54051674, @@ -18077,9 +18077,9 @@ }, "2:1:7": { "key": "2:1:7", - "chemicalFormula": "C25H19NOS3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 445.70000000000005, + "chemicalFormula": "C23H23N3S3", + "smiles": "Cc1cc(N2CCN(C)CC2)ncc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 437.6590000000001, "SO_mean": 7.306307297, "SO_stdev": 0, "T80_mean": 27.68391856, @@ -18087,9 +18087,9 @@ }, "2:1:8": { "key": "2:1:8", - "chemicalFormula": "C26H23NO2S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 457.70000000000005, + "chemicalFormula": "C20H14N2O4S3", + "smiles": "COC(=O)c1cc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c(N)c([N+](=O)[O-])c1", + "molecularWeight": 442.5430000000001, "SO_mean": 6.558539133, "SO_stdev": 0, "T80_mean": 9.444484724, @@ -18097,9 +18097,9 @@ }, "2:1:9": { "key": "2:1:9", - "chemicalFormula": "C32H31NO4S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 557.8, + "chemicalFormula": "C30H21FS4", + "smiles": "Cc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1Cc1ccc(-c2ccc(F)cc2)s1", + "molecularWeight": 528.7640000000002, "SO_mean": 8.269421133, "SO_stdev": 0, "T80_mean": 55.01935716, @@ -18107,9 +18107,9 @@ }, "2:1:10": { "key": "2:1:10", - "chemicalFormula": "C34H34S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 506.79999999999995, + "chemicalFormula": "C19H10N2O6S3", + "smiles": "O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 458.4980000000001, "SO_mean": 5.066931441, "SO_stdev": 0, "T80_mean": 3.872461542, @@ -18117,9 +18117,9 @@ }, "2:1:11": { "key": "2:1:11", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C21H13NS5", + "smiles": "S=c1[nH]c(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)cc2)cs1", + "molecularWeight": 439.677, "SO_mean": 10.12701956, "SO_stdev": 0, "T80_mean": 35.68749482, @@ -18127,9 +18127,9 @@ }, "2:1:12": { "key": "2:1:12", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C32H24O2S3", + "smiles": "c1ccc(COc2cc(OCc3ccccc3)cc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)c2)cc1", + "molecularWeight": 536.7430000000002, "SO_mean": 7.538406131, "SO_stdev": 0, "T80_mean": 26.87380773, @@ -18137,9 +18137,9 @@ }, "2:1:13": { "key": "2:1:13", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C20H12N2OS3", + "smiles": "O=c1[nH]cnc2cc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)ccc12", + "molecularWeight": 392.53000000000003, "SO_mean": 8.125441484, "SO_stdev": 0, "T80_mean": 17.55717292, @@ -18147,9 +18147,9 @@ }, "2:1:14": { "key": "2:1:14", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C21H16O3S3", + "smiles": "COC(=O)c1ccc(OC)c(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1", + "molecularWeight": 412.557, "SO_mean": 7.008291075, "SO_stdev": 0, "T80_mean": 39.94475153, @@ -18157,9 +18157,9 @@ }, "2:1:15": { "key": "2:1:15", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C24H19NO2S3", + "smiles": "CCOC(=O)Cn1ccc2cc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)ccc21", + "molecularWeight": 449.6220000000001, "SO_mean": 7.74656877, "SO_stdev": 0, "T80_mean": 27.71392399, @@ -18167,9 +18167,9 @@ }, "2:1:16": { "key": "2:1:16", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C21H18S3", + "smiles": "Cc1cc(C)c(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1C", + "molecularWeight": 366.5760000000001, "SO_mean": 5.843851916, "SO_stdev": 0, "T80_mean": 42.74394477, @@ -18177,9 +18177,9 @@ }, "2:1:17": { "key": "2:1:17", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C26H15NO5S4", + "smiles": "Nc1c(S(=O)(=O)O)cc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c2c1C(=O)c1ccccc1C2=O", + "molecularWeight": 549.6760000000002, "SO_mean": 7.18097971, "SO_stdev": 0, "T80_mean": 30.09419472, @@ -18187,9 +18187,9 @@ }, "2:1:18": { "key": "2:1:18", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C27H25NO3S3", + "smiles": "CC(C)(C)OC(=O)CN1C(=O)CCc2cc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)ccc21", + "molecularWeight": 507.7020000000001, "SO_mean": 8.680758745, "SO_stdev": 0, "T80_mean": 42.96065528, @@ -18197,9 +18197,9 @@ }, "2:1:19": { "key": "2:1:19", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C20H18N2O2S5", + "smiles": "O=S(=O)(c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1)N1CCNCC1", + "molecularWeight": 478.7110000000002, "SO_mean": 8.596535849, "SO_stdev": 0, "T80_mean": 26.54767164, @@ -18207,9 +18207,9 @@ }, "2:1:20": { "key": "2:1:20", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C25H22N2O3S3", + "smiles": "O=C(NC1CCCCC1)c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c([N+](=O)[O-])c1", + "molecularWeight": 494.6630000000002, "SO_mean": 7.305349617, "SO_stdev": 0, "T80_mean": 34.91381088, @@ -18217,9 +18217,9 @@ }, "2:1:21": { "key": "2:1:21", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C34H31FN4O2S3", + "smiles": "COc1cc2c(Nc3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)cc3F)ncnc2cc1OCC1CCN(C)CC1", + "molecularWeight": 642.8469999999998, "SO_mean": 9.000514377, "SO_stdev": 0, "T80_mean": 46.19453108, @@ -18227,9 +18227,9 @@ }, "2:1:22": { "key": "2:1:22", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C26H20N2O3S3", + "smiles": "COc1ccc(CNc2ccc([N+](=O)[O-])cc2-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1", + "molecularWeight": 504.65800000000013, "SO_mean": 7.566109921, "SO_stdev": 0, "T80_mean": 2.648552513, @@ -18237,9 +18237,9 @@ }, "2:1:23": { "key": "2:1:23", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C23H17NO2S3", + "smiles": "CCOC(=O)c1[nH]c2ccccc2c1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 435.5950000000001, "SO_mean": 6.961613233, "SO_stdev": 0, "T80_mean": 14.41015686, @@ -18247,9 +18247,9 @@ }, "2:1:24": { "key": "2:1:24", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C25H16FNOS3", + "smiles": "O=C(Nc1ccccc1)c1cc(F)ccc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 461.6080000000001, "SO_mean": 3.914306744, "SO_stdev": 0, "T80_mean": 37.18521653, @@ -18257,9 +18257,9 @@ }, "2:1:25": { "key": "2:1:25", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C23H17NOS4", + "smiles": "COc1ccc(-c2csc(C)n2)cc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 451.66300000000007, "SO_mean": 7.678699251, "SO_stdev": 0, "T80_mean": 28.33901809, @@ -18267,9 +18267,9 @@ }, "2:1:26": { "key": "2:1:26", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C26H15N3O3S3", + "smiles": "O=[N+]([O-])c1cccc(-c2nc(-c3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)cc3)no2)c1", + "molecularWeight": 513.6250000000001, "SO_mean": 9.51735637, "SO_stdev": 0, "T80_mean": 24.10577997, @@ -18277,9 +18277,9 @@ }, "2:1:27": { "key": "2:1:27", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C36H22S3", + "smiles": "c1csc(-c2ccc(-c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)s3)s2)c1", + "molecularWeight": 550.7730000000003, "SO_mean": 6.091882045, "SO_stdev": 0, "T80_mean": 11.54969846, @@ -18287,9 +18287,9 @@ }, "2:1:28": { "key": "2:1:28", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C27H17NO2S3", + "smiles": "Cc1cc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c2c(c1N)C(=O)c1ccccc1C2=O", + "molecularWeight": 483.63900000000024, "SO_mean": 6.023703287, "SO_stdev": 0, "T80_mean": 5.488346127, @@ -18297,9 +18297,9 @@ }, "2:1:29": { "key": "2:1:29", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C17H12S4", + "smiles": "Cc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1", + "molecularWeight": 344.55100000000004, "SO_mean": 8.096362221, "SO_stdev": 0, "T80_mean": 46.93725608, @@ -18307,9 +18307,9 @@ }, "2:1:30": { "key": "2:1:30", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C27H22O2S3", + "smiles": "c1ccc(COCCOc2ccccc2-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1", + "molecularWeight": 474.67200000000014, "SO_mean": 1.323369609, "SO_stdev": 0, "T80_mean": 20.05633168, @@ -18317,9 +18317,9 @@ }, "2:1:31": { "key": "2:1:31", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C34H24N2S3", + "smiles": "c1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)c2)cc1", + "molecularWeight": 556.7810000000002, "SO_mean": 7.568742496, "SO_stdev": 0, "T80_mean": 42.57005695, @@ -18327,9 +18327,9 @@ }, "2:1:32": { "key": "2:1:32", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C21H14N2S3", + "smiles": "Nc1ccc2cccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)c2n1", + "molecularWeight": 390.55800000000005, "SO_mean": 8.044668321, "SO_stdev": 0, "T80_mean": 27.24171216, @@ -18337,9 +18337,9 @@ }, "2:1:33": { "key": "2:1:33", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C26H25NO4S3", + "smiles": "CC(C)(C)OC(=O)NC(Cc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1)C(=O)O", + "molecularWeight": 511.6900000000001, "SO_mean": 6.38844835, "SO_stdev": 0, "T80_mean": 50.21735116, @@ -18347,9 +18347,9 @@ }, "2:1:34": { "key": "2:1:34", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C32H20S3", + "smiles": "c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc(-c5cccs5)s4)s3)c3ccccc23)cc1", + "molecularWeight": 500.7130000000001, "SO_mean": 6.783909113, "SO_stdev": 0, "T80_mean": 9.469808163, @@ -18357,9 +18357,9 @@ }, "2:1:35": { "key": "2:1:35", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C24H16O2S4", + "smiles": "O=S(=O)(c1ccccc1)c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1", + "molecularWeight": 464.6580000000001, "SO_mean": 8.524031171, "SO_stdev": 0, "T80_mean": 42.82783761, @@ -18367,9 +18367,9 @@ }, "2:1:36": { "key": "2:1:36", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C23H20F3NO3S4", + "smiles": "CCN(CC)S(=O)(=O)c1ccc(OC(F)(F)F)cc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 543.6790000000002, "SO_mean": 4.525646087, "SO_stdev": 0, "T80_mean": 34.16665997, @@ -18377,9 +18377,9 @@ }, "2:1:37": { "key": "2:1:37", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C20H13FO3S3", + "smiles": "O=C(O)COc1cc(F)ccc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 416.5200000000001, "SO_mean": 7.746934713, "SO_stdev": 0, "T80_mean": 53.39094965, @@ -18387,9 +18387,9 @@ }, "2:1:38": { "key": "2:1:38", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C26H23NO3S3", + "smiles": "COc1ccc2c(c1)c(-c1ccc(-c3ccc(-c4cccs4)s3)s1)cn2C(=O)OC(C)(C)C", + "molecularWeight": 493.6750000000002, "SO_mean": 6.698557637, "SO_stdev": 0, "T80_mean": 15.00591191, @@ -18397,9 +18397,9 @@ }, "2:1:39": { "key": "2:1:39", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C19H11FN2S3", + "smiles": "N#Cc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c(F)c1N", + "molecularWeight": 382.51000000000005, "SO_mean": 8.490574028, "SO_stdev": 0, "T80_mean": 20.30980726, @@ -18407,9 +18407,9 @@ }, "2:1:40": { "key": "2:1:40", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C22H14S3", + "smiles": "c1csc(-c2ccc(-c3ccc(-c4ccc5ccccc5c4)s3)s2)c1", + "molecularWeight": 374.55500000000006, "SO_mean": 9.134553532, "SO_stdev": 0, "T80_mean": 35.68642709, @@ -18417,9 +18417,9 @@ }, "2:1:41": { "key": "2:1:41", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C18H13N3O2S3", + "smiles": "COC(=O)c1nc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cnc1N", + "molecularWeight": 399.5220000000001, "SO_mean": 9.032604549, "SO_stdev": 0, "T80_mean": 35.90036779, @@ -18427,9 +18427,9 @@ }, "2:1:42": { "key": "2:1:42", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C22H18N2O2S3", + "smiles": "O=[N+]([O-])c1ccc(N2CCCC2)c(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1", + "molecularWeight": 438.59900000000005, "SO_mean": 6.991717205, "SO_stdev": 0, "T80_mean": 20.06853768, @@ -18437,9 +18437,9 @@ }, "2:1:43": { "key": "2:1:43", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C20H16N2S4", + "smiles": "CNC(=S)Nc1ccccc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 412.63000000000005, "SO_mean": 5.911794703, "SO_stdev": 0, "T80_mean": 23.54218407, @@ -18447,9 +18447,9 @@ }, "2:1:44": { "key": "2:1:44", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C18H12N4S3", + "smiles": "Cc1cc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c2nnnn2c1", + "molecularWeight": 380.523, "SO_mean": 8.213182001, "SO_stdev": 0, "T80_mean": 20.58899812, @@ -18457,9 +18457,9 @@ }, "2:1:45": { "key": "2:1:45", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C26H16S3", + "smiles": "c1csc(-c2ccc(-c3ccc(-c4ccc5cc6ccccc6cc5c4)s3)s2)c1", + "molecularWeight": 424.61500000000007, "SO_mean": 10.37400417, "SO_stdev": 0, "T80_mean": 15.74351772, @@ -18467,9 +18467,9 @@ }, "2:1:46": { "key": "2:1:46", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C36H26S3Si", + "smiles": "c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)c2)cc1", + "molecularWeight": 582.8910000000002, "SO_mean": 7.092020429, "SO_stdev": 0, "T80_mean": 49.23731038, @@ -18477,9 +18477,9 @@ }, "2:1:47": { "key": "2:1:47", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C16H10OS3", + "smiles": "c1coc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1", + "molecularWeight": 314.456, "SO_mean": 7.916940926, "SO_stdev": 0, "T80_mean": 53.81418697, @@ -18487,9 +18487,9 @@ }, "2:1:48": { "key": "2:1:48", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C17H13N3S3", + "smiles": "Nc1cnc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1N", + "molecularWeight": 355.51300000000003, "SO_mean": 8.308386598, "SO_stdev": 0, "T80_mean": 35.17203685, @@ -18497,9 +18497,9 @@ }, "2:1:49": { "key": "2:1:49", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C23H22N2O2S4", + "smiles": "CN1CCN(S(=O)(=O)c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)cc2)CC1", + "molecularWeight": 486.7090000000002, "SO_mean": 8.120772625, "SO_stdev": 0, "T80_mean": 47.68282022, @@ -18507,9 +18507,9 @@ }, "2:1:50": { "key": "2:1:50", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C17H13N3S3", + "smiles": "Cc1nc(N)ncc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 355.51300000000003, "SO_mean": 6.894914, "SO_stdev": 0, "T80_mean": 33.90542264, @@ -18517,9 +18517,9 @@ }, "2:1:51": { "key": "2:1:51", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C19H10F4OS3", + "smiles": "Fc1cc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)ccc1OC(F)(F)F", + "molecularWeight": 426.48100000000005, "SO_mean": 7.284643998, "SO_stdev": 0, "T80_mean": 50.74916113, @@ -18527,9 +18527,9 @@ }, "2:1:52": { "key": "2:1:52", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C25H17FO2S3", + "smiles": "Oc1c(-c2ccc(-c3ccc(-c4cccs4)s3)s2)ccc(OCc2ccccc2)c1F", + "molecularWeight": 464.6080000000002, "SO_mean": 7.580929052, "SO_stdev": 0, "T80_mean": 42.72166304, @@ -18537,9 +18537,9 @@ }, "2:1:53": { "key": "2:1:53", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C21H17NO2S4", + "smiles": "O=S(=O)(c1cccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1)N1CCC1", + "molecularWeight": 443.64000000000016, "SO_mean": 7.276757478, "SO_stdev": 0, "T80_mean": 29.89778982, @@ -18547,9 +18547,9 @@ }, "2:1:54": { "key": "2:1:54", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C22H17N3OS3", + "smiles": "NCc1nc(Cc2ccccc2-c2ccc(-c3ccc(-c4cccs4)s3)s2)no1", + "molecularWeight": 435.5990000000001, "SO_mean": 4.355964915, "SO_stdev": 0, "T80_mean": 53.73255327, @@ -18557,9 +18557,9 @@ }, "2:1:55": { "key": "2:1:55", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C20H10F3NS3", + "smiles": "N#Cc1ccc(C(F)(F)F)cc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 417.50200000000007, "SO_mean": 6.396484859, "SO_stdev": 0, "T80_mean": 15.82601329, @@ -18567,9 +18567,9 @@ }, "2:1:56": { "key": "2:1:56", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C19H12N2S3", + "smiles": "N#Cc1cc(N)ccc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 364.52000000000004, "SO_mean": 7.4436105359999996, "SO_stdev": 0, "T80_mean": 21.0380415, @@ -18577,9 +18577,9 @@ }, "2:1:57": { "key": "2:1:57", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C19H10F3NO2S3", + "smiles": "O=[N+]([O-])c1cc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc(C(F)(F)F)c1", + "molecularWeight": 437.48900000000003, "SO_mean": 8.027004282, "SO_stdev": 0, "T80_mean": 20.46165696, @@ -18587,9 +18587,9 @@ }, "2:1:58": { "key": "2:1:58", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C21H12N2O2S3", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c2cccnc12", + "molecularWeight": 420.5400000000001, "SO_mean": 7.111669936, "SO_stdev": 0, "T80_mean": 7.508124507, @@ -18597,9 +18597,9 @@ }, "2:1:59": { "key": "2:1:59", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C21H18O2S4", + "smiles": "CCCS(=O)(=O)c1cccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1", + "molecularWeight": 430.6410000000001, "SO_mean": 7.367415013, "SO_stdev": 0, "T80_mean": 40.90054816, @@ -18607,9 +18607,9 @@ }, "2:1:60": { "key": "2:1:60", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C17H7F4NS3", + "smiles": "Fc1nc(F)c(F)c(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1F", + "molecularWeight": 397.44300000000004, "SO_mean": 7.237849412, "SO_stdev": 0, "T80_mean": 20.24701883, @@ -18617,9 +18617,9 @@ }, "2:1:61": { "key": "2:1:61", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C20H16N2O2S3", + "smiles": "COC(=O)c1cc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc(N)c1N", + "molecularWeight": 412.5610000000001, "SO_mean": 8.313087496, "SO_stdev": 0, "T80_mean": 12.88014382, @@ -18627,9 +18627,9 @@ }, "2:1:62": { "key": "2:1:62", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C26H27N3O4S3", + "smiles": "CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cn1", + "molecularWeight": 541.7200000000001, "SO_mean": 7.862879322, "SO_stdev": 0, "T80_mean": 15.05526777, @@ -18637,9 +18637,9 @@ }, "2:1:63": { "key": "2:1:63", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C26H16FNS3", + "smiles": "Fc1ccccc1-c1cc2cc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)ccc2[nH]1", + "molecularWeight": 457.62000000000006, "SO_mean": 9.866221126, "SO_stdev": 0, "T80_mean": 47.7196072, @@ -18647,9 +18647,9 @@ }, "2:1:64": { "key": "2:1:64", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C28H26OS3", + "smiles": "Oc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1C12CC3CC(CC(C3)C1)C2", + "molecularWeight": 474.71600000000035, "SO_mean": 8.009281874, "SO_stdev": 0, "T80_mean": 44.05600588, @@ -18657,9 +18657,9 @@ }, "2:1:65": { "key": "2:1:65", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C22H14N2OS3", + "smiles": "c1cncc(Oc2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)cn2)c1", + "molecularWeight": 418.56800000000004, "SO_mean": 7.778075566, "SO_stdev": 0, "T80_mean": 42.04043606, @@ -18667,9 +18667,9 @@ }, "2:1:66": { "key": "2:1:66", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C21H13FO2S3", + "smiles": "O=C(O)C=Cc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c(F)c1", + "molecularWeight": 412.53200000000004, "SO_mean": 10.17179161, "SO_stdev": 0, "T80_mean": 14.94528546, @@ -18677,9 +18677,9 @@ }, "2:1:67": { "key": "2:1:67", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C23H23NO2S4", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1", + "molecularWeight": 473.7100000000001, "SO_mean": 7.368184588, "SO_stdev": 0, "T80_mean": 33.76905746, @@ -18687,9 +18687,9 @@ }, "2:1:68": { "key": "2:1:68", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C25H14F3NO3S3", + "smiles": "O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1", + "molecularWeight": 529.5860000000002, "SO_mean": 7.916155088, "SO_stdev": 0, "T80_mean": 17.80597081, @@ -18697,9 +18697,9 @@ }, "2:1:69": { "key": "2:1:69", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C16H8N2S4", + "smiles": "N#Cc1csc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)n1", + "molecularWeight": 356.522, "SO_mean": 7.71527585, "SO_stdev": 0, "T80_mean": 18.38260668, @@ -18707,9 +18707,9 @@ }, "2:1:70": { "key": "2:1:70", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C25H25NO2S3", + "smiles": "CC(NC(=O)OC(C)(C)C)c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1", + "molecularWeight": 467.6810000000001, "SO_mean": 7.739663091, "SO_stdev": 0, "T80_mean": 57.06903383, @@ -18717,9 +18717,9 @@ }, "2:1:71": { "key": "2:1:71", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C25H21NO2S3", + "smiles": "CC(C)(C)OC(=O)n1ccc2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)cc21", + "molecularWeight": 463.6490000000001, "SO_mean": 7.897130898, "SO_stdev": 0, "T80_mean": 41.85693846, @@ -18727,9 +18727,9 @@ }, "2:1:72": { "key": "2:1:72", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C23H15NO2S4", + "smiles": "O=C(O)c1csc(Cc2ccccc2-c2ccc(-c3ccc(-c4cccs4)s3)s2)n1", + "molecularWeight": 465.64600000000013, "SO_mean": 4.21693378, "SO_stdev": 0, "T80_mean": 22.62417358, @@ -18737,9 +18737,9 @@ }, "2:1:73": { "key": "2:1:73", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C24H26S4", + "smiles": "CCCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 442.7400000000001, "SO_mean": 5.271922701, "SO_stdev": 0, "T80_mean": 38.64841463, @@ -18747,9 +18747,9 @@ }, "2:1:74": { "key": "2:1:74", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C30H29NO4S3", + "smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)ccc1O2", + "molecularWeight": 563.7660000000002, "SO_mean": 8.501298082, "SO_stdev": 0, "T80_mean": 27.38294863, @@ -18757,9 +18757,9 @@ }, "2:1:75": { "key": "2:1:75", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C21H19NO3S4", + "smiles": "CCNS(=O)(=O)c1cc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)ccc1OC", + "molecularWeight": 461.65500000000014, "SO_mean": 7.679877083, "SO_stdev": 0, "T80_mean": 24.03909608, @@ -18767,9 +18767,9 @@ }, "2:1:76": { "key": "2:1:76", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C23H22S4", + "smiles": "CCCCSCc1ccccc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 426.69700000000006, "SO_mean": 4.800610844, "SO_stdev": 0, "T80_mean": 42.61259992, @@ -18777,9 +18777,9 @@ }, "2:1:77": { "key": "2:1:77", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C31H24N2O3S3", + "smiles": "Cc1noc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)cc2)c1NC(=O)OC(C)c1ccccc1", + "molecularWeight": 568.7450000000002, "SO_mean": 9.943122988, "SO_stdev": 0, "T80_mean": 41.74271969, @@ -18787,9 +18787,9 @@ }, "2:1:78": { "key": "2:1:78", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C15H11N3S3", + "smiles": "Nc1cc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)[nH]n1", + "molecularWeight": 329.47499999999997, "SO_mean": 7.543347663, "SO_stdev": 0, "T80_mean": 29.49693956, @@ -18797,9 +18797,9 @@ }, "2:1:79": { "key": "2:1:79", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C36H42S3", + "smiles": "c1csc(-c2ccc(-c3ccc(-c4c(C5CCCCC5)cc(C5CCCCC5)cc4C4CCCCC4)s3)s2)c1", + "molecularWeight": 570.9330000000006, "SO_mean": 4.88379293, "SO_stdev": 0, "T80_mean": 45.85849491, @@ -18807,9 +18807,9 @@ }, "2:1:80": { "key": "2:1:80", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C23H22N2O2S4", + "smiles": "CC(C)(C)OC(=O)N1CCc2nc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)sc2C1", + "molecularWeight": 486.7090000000001, "SO_mean": 8.597220366, "SO_stdev": 0, "T80_mean": 36.21661069, @@ -18817,9 +18817,9 @@ }, "2:1:81": { "key": "2:1:81", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C18H12O2S3", + "smiles": "Oc1ccc(O)c(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1", + "molecularWeight": 356.493, "SO_mean": 5.812884027, "SO_stdev": 0, "T80_mean": 26.99416387, @@ -18827,9 +18827,9 @@ }, "2:1:82": { "key": "2:1:82", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C26H23FN2S3", + "smiles": "Cc1nc2cc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)c(F)cc2n1C1CCCCC1", + "molecularWeight": 478.6830000000003, "SO_mean": 8.06274428, "SO_stdev": 0, "T80_mean": 23.82937805, @@ -18837,9 +18837,9 @@ }, "2:1:83": { "key": "2:1:83", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C30H21NS3", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)cc2)cc1", + "molecularWeight": 491.7060000000001, "SO_mean": 10.42574834, "SO_stdev": 0, "T80_mean": 31.2175535, @@ -18847,9 +18847,9 @@ }, "2:1:84": { "key": "2:1:84", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C24H23NO2S3", + "smiles": "Cc1ccc(NC(=O)OC(C)(C)C)cc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 453.6540000000001, "SO_mean": 6.11824332, "SO_stdev": 0, "T80_mean": 16.77228617, @@ -18857,9 +18857,9 @@ }, "2:1:85": { "key": "2:1:85", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C24H21NO3S3", + "smiles": "COC(=O)c1ccc(N2CCOCC2)c(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1", + "molecularWeight": 467.63700000000006, "SO_mean": 6.145195389, "SO_stdev": 0, "T80_mean": 40.24473534, @@ -18867,9 +18867,9 @@ }, "2:1:86": { "key": "2:1:86", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C22H18O3S3", + "smiles": "CCOC(=O)COc1ccccc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 426.58400000000006, "SO_mean": 7.202691558, "SO_stdev": 0, "T80_mean": 40.75882876, @@ -18877,9 +18877,9 @@ }, "2:1:87": { "key": "2:1:87", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C21H16S3", + "smiles": "C=CCc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1", + "molecularWeight": 364.56, "SO_mean": 7.392515222, "SO_stdev": 0, "T80_mean": 56.10822656, @@ -18887,9 +18887,9 @@ }, "2:1:88": { "key": "2:1:88", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C23H19NOS3", + "smiles": "O=Cc1c(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cccc1N1CCCC1", + "molecularWeight": 421.6120000000002, "SO_mean": 6.274335667, "SO_stdev": 0, "T80_mean": 23.18176768, @@ -18897,9 +18897,9 @@ }, "2:1:89": { "key": "2:1:89", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C27H30S3", + "smiles": "CCCCCCCCCc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1", + "molecularWeight": 450.7380000000001, "SO_mean": 7.02245972, "SO_stdev": 0, "T80_mean": 48.99223061, @@ -18907,9 +18907,9 @@ }, "2:1:90": { "key": "2:1:90", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C22H18O3S3", + "smiles": "CCOc1c(OC)cc(C=O)cc1-c1ccc(-c2ccc(-c3cccs3)s2)s1", + "molecularWeight": 426.58400000000006, "SO_mean": 5.390592532, "SO_stdev": 0, "T80_mean": 13.00943854, @@ -18917,9 +18917,9 @@ }, "2:1:91": { "key": "2:1:91", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C32H32S3", + "smiles": "CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1", + "molecularWeight": 512.8090000000002, "SO_mean": 5.556519586, "SO_stdev": 0, "T80_mean": 44.05981851, @@ -18927,9 +18927,9 @@ }, "2:1:92": { "key": "2:1:92", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C24H22O3S3", + "smiles": "COC(=O)c1cc(OCC(C)C)cc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1", + "molecularWeight": 454.6380000000001, "SO_mean": 6.924055642, "SO_stdev": 0, "T80_mean": 21.26960815, @@ -18937,9 +18937,9 @@ }, "2:1:93": { "key": "2:1:93", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C25H17FOS3", + "smiles": "OC(c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1)c1cccc(F)c1", + "molecularWeight": 448.6090000000001, "SO_mean": 7.980761704, "SO_stdev": 0, "T80_mean": 53.94590216, @@ -18947,9 +18947,9 @@ }, "2:1:94": { "key": "2:1:94", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C25H26N2O4S4", + "smiles": "CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1", + "molecularWeight": 546.7610000000002, "SO_mean": 7.776100032, "SO_stdev": 0, "T80_mean": 36.01733246, @@ -18957,9 +18957,9 @@ }, "2:1:95": { "key": "2:1:95", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C26H17F3OS3", + "smiles": "FC(F)(F)c1ccc(OCc2ccccc2)c(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1", + "molecularWeight": 498.61600000000016, "SO_mean": 4.258612528, "SO_stdev": 0, "T80_mean": 38.40045828, @@ -18967,9 +18967,9 @@ }, "2:1:96": { "key": "2:1:96", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C26H14O2S3", + "smiles": "O=C1c2ccccc2C(=O)c2cc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)ccc21", + "molecularWeight": 454.5970000000001, "SO_mean": 10.00549742, "SO_stdev": 0, "T80_mean": -6.844229365, @@ -18977,9 +18977,9 @@ }, "2:1:97": { "key": "2:1:97", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C24H24N2O3S3", + "smiles": "CCCNc1cc(OCCC)c(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1[N+](=O)[O-]", + "molecularWeight": 484.6680000000001, "SO_mean": 8.883001337, "SO_stdev": 0, "T80_mean": 20.66404285, @@ -18987,9 +18987,9 @@ }, "2:1:98": { "key": "2:1:98", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C19H13NOS3", + "smiles": "NC(=O)c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1", + "molecularWeight": 367.52, "SO_mean": 8.532497858, "SO_stdev": 0, "T80_mean": 62.47953145, @@ -18997,9 +18997,9 @@ }, "2:1:99": { "key": "2:1:99", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C21H16O3S3", + "smiles": "COc1cc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)ccc1CC(=O)O", + "molecularWeight": 412.55700000000013, "SO_mean": 8.065879818, "SO_stdev": 0, "T80_mean": 48.41472044, @@ -19007,9 +19007,9 @@ }, "2:1:100": { "key": "2:1:100", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C37H22OS3", + "smiles": "c1csc(-c2ccc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)s3)s2)c1", + "molecularWeight": 578.7830000000002, "SO_mean": 10.43641919, "SO_stdev": 0, "T80_mean": 38.91710068, @@ -19017,9 +19017,9 @@ }, "2:2:0": { "key": "2:2:0", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C12H8S2Se", + "smiles": "c1csc(-c2ccc(-c3ccc[se]3)s2)c1", + "molecularWeight": 295.29, "SO_mean": 7.477888403030001, "SO_stdev": 1.3534445974078317, "T80_mean": 19.87046344082, @@ -19027,9 +19027,9 @@ }, "2:2:1": { "key": "2:2:1", - "chemicalFormula": "C30H36S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 492.9, + "chemicalFormula": "C22H20N2O3S2Se", + "smiles": "CC(C)COc1cc(N)c([N+](=O)[O-])cc1-c1ccc(-c2ccc(-c3cccs3)s2)[se]1", + "molecularWeight": 503.5070000000001, "SO_mean": 7.424574065, "SO_stdev": 0, "T80_mean": 15.4519162, @@ -19037,9 +19037,9 @@ }, "2:2:2": { "key": "2:2:2", - "chemicalFormula": "C25H25N3S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 431.70000000000005, + "chemicalFormula": "C28H34S3Se", + "smiles": "CCCCCCCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3cccs3)s2)[se]1", + "molecularWeight": 545.7410000000001, "SO_mean": 5.176679164, "SO_stdev": 0, "T80_mean": 7.960283837, @@ -19047,9 +19047,9 @@ }, "2:2:3": { "key": "2:2:3", - "chemicalFormula": "C29H27NO3S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 501.70000000000005, + "chemicalFormula": "C22H18FNOS2Se", + "smiles": "CCCNC(=O)c1cc(F)ccc1-c1ccc(-c2ccc(-c3cccs3)s2)[se]1", + "molecularWeight": 474.48400000000004, "SO_mean": 5.986371008, "SO_stdev": 0, "T80_mean": 18.12744249, @@ -19057,9 +19057,9 @@ }, "2:2:4": { "key": "2:2:4", - "chemicalFormula": "C25H19NO2S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 429.6, + "chemicalFormula": "C18H11FS2Se", + "smiles": "Fc1cccc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)c1", + "molecularWeight": 389.378, "SO_mean": 7.247431038, "SO_stdev": 0, "T80_mean": 27.57608786, @@ -19067,9 +19067,9 @@ }, "2:2:5": { "key": "2:2:5", - "chemicalFormula": "C38H24S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 544.8, + "chemicalFormula": "C17H15N3O2S3Se", + "smiles": "CN(C)S(=O)(=O)n1cnc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)c1", + "molecularWeight": 468.4870000000001, "SO_mean": 7.230036591, "SO_stdev": 0, "T80_mean": 27.09341504, @@ -19077,9 +19077,9 @@ }, "2:2:6": { "key": "2:2:6", - "chemicalFormula": "C34H26O2S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 530.8, + "chemicalFormula": "C24H15NO3S2Se", + "smiles": "O=[N+]([O-])c1ccc(Oc2ccccc2-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)cc1", + "molecularWeight": 508.4820000000001, "SO_mean": 6.588055125, "SO_stdev": 0, "T80_mean": 19.56042005, @@ -19087,9 +19087,9 @@ }, "2:2:7": { "key": "2:2:7", - "chemicalFormula": "C25H19NOS3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 445.70000000000005, + "chemicalFormula": "C23H23N3S2Se", + "smiles": "Cc1cc(N2CCN(C)CC2)ncc1-c1ccc(-c2ccc(-c3cccs3)s2)[se]1", + "molecularWeight": 484.5520000000001, "SO_mean": 7.604612266, "SO_stdev": 0, "T80_mean": 20.29731568, @@ -19097,9 +19097,9 @@ }, "2:2:8": { "key": "2:2:8", - "chemicalFormula": "C26H23NO2S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 457.70000000000005, + "chemicalFormula": "C20H14N2O4S2Se", + "smiles": "COC(=O)c1cc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)c(N)c([N+](=O)[O-])c1", + "molecularWeight": 489.4360000000001, "SO_mean": 6.158984595, "SO_stdev": 0, "T80_mean": 9.011091565, @@ -19107,9 +19107,9 @@ }, "2:2:9": { "key": "2:2:9", - "chemicalFormula": "C32H31NO4S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 557.8, + "chemicalFormula": "C30H21FS3Se", + "smiles": "Cc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)cc1Cc1ccc(-c2ccc(F)cc2)s1", + "molecularWeight": 575.6570000000003, "SO_mean": 7.455282759, "SO_stdev": 0, "T80_mean": 37.86547792, @@ -19117,9 +19117,9 @@ }, "2:2:10": { "key": "2:2:10", - "chemicalFormula": "C34H34S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 506.79999999999995, + "chemicalFormula": "C19H10N2O6S2Se", + "smiles": "O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-c1ccc(-c2ccc(-c3cccs3)s2)[se]1", + "molecularWeight": 505.3910000000001, "SO_mean": 4.974527821, "SO_stdev": 0, "T80_mean": 6.568147596, @@ -19127,9 +19127,9 @@ }, "2:2:11": { "key": "2:2:11", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C21H13NS4Se", + "smiles": "S=c1[nH]c(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)[se]3)cc2)cs1", + "molecularWeight": 486.57, "SO_mean": 10.2202322, "SO_stdev": 0, "T80_mean": 9.491044435, @@ -19137,9 +19137,9 @@ }, "2:2:12": { "key": "2:2:12", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C32H24O2S2Se", + "smiles": "c1ccc(COc2cc(OCc3ccccc3)cc(-c3ccc(-c4ccc(-c5cccs5)s4)[se]3)c2)cc1", + "molecularWeight": 583.6360000000002, "SO_mean": 7.484842923, "SO_stdev": 0, "T80_mean": 20.61204324, @@ -19147,9 +19147,9 @@ }, "2:2:13": { "key": "2:2:13", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C20H12N2OS2Se", + "smiles": "O=c1[nH]cnc2cc(-c3ccc(-c4ccc(-c5cccs5)s4)[se]3)ccc12", + "molecularWeight": 439.423, "SO_mean": 8.428968143, "SO_stdev": 0, "T80_mean": 19.47150979, @@ -19157,9 +19157,9 @@ }, "2:2:14": { "key": "2:2:14", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C21H16O3S2Se", + "smiles": "COC(=O)c1ccc(OC)c(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)c1", + "molecularWeight": 459.45, "SO_mean": 7.086049494, "SO_stdev": 0, "T80_mean": 20.92188644, @@ -19167,9 +19167,9 @@ }, "2:2:15": { "key": "2:2:15", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C24H19NO2S2Se", + "smiles": "CCOC(=O)Cn1ccc2cc(-c3ccc(-c4ccc(-c5cccs5)s4)[se]3)ccc21", + "molecularWeight": 496.5150000000001, "SO_mean": 7.78491946, "SO_stdev": 0, "T80_mean": 15.3648429, @@ -19177,9 +19177,9 @@ }, "2:2:16": { "key": "2:2:16", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C21H18S2Se", + "smiles": "Cc1cc(C)c(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)cc1C", + "molecularWeight": 413.46900000000005, "SO_mean": 6.294677508, "SO_stdev": 0, "T80_mean": 21.2866887, @@ -19187,9 +19187,9 @@ }, "2:2:17": { "key": "2:2:17", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C26H15NO5S3Se", + "smiles": "Nc1c(S(=O)(=O)O)cc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)c2c1C(=O)c1ccccc1C2=O", + "molecularWeight": 596.5690000000002, "SO_mean": 7.97202184, "SO_stdev": 0, "T80_mean": 21.09953865, @@ -19197,9 +19197,9 @@ }, "2:2:18": { "key": "2:2:18", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C27H25NO3S2Se", + "smiles": "CC(C)(C)OC(=O)CN1C(=O)CCc2cc(-c3ccc(-c4ccc(-c5cccs5)s4)[se]3)ccc21", + "molecularWeight": 554.595, "SO_mean": 7.455603896, "SO_stdev": 0, "T80_mean": 13.59130456, @@ -19207,9 +19207,9 @@ }, "2:2:19": { "key": "2:2:19", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C20H18N2O2S4Se", + "smiles": "O=S(=O)(c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)s1)N1CCNCC1", + "molecularWeight": 525.604, "SO_mean": 8.717316134, "SO_stdev": 0, "T80_mean": 21.42596199, @@ -19217,9 +19217,9 @@ }, "2:2:20": { "key": "2:2:20", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C25H22N2O3S2Se", + "smiles": "O=C(NC1CCCCC1)c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)c([N+](=O)[O-])c1", + "molecularWeight": 541.5560000000002, "SO_mean": 6.453443707, "SO_stdev": 0, "T80_mean": 17.45296306, @@ -19227,9 +19227,9 @@ }, "2:2:21": { "key": "2:2:21", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C34H31FN4O2S2Se", + "smiles": "COc1cc2c(Nc3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)[se]4)cc3F)ncnc2cc1OCC1CCN(C)CC1", + "molecularWeight": 689.7399999999996, "SO_mean": 8.779558862, "SO_stdev": 0, "T80_mean": 25.26893555, @@ -19237,9 +19237,9 @@ }, "2:2:22": { "key": "2:2:22", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C26H20N2O3S2Se", + "smiles": "COc1ccc(CNc2ccc([N+](=O)[O-])cc2-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)cc1", + "molecularWeight": 551.5510000000002, "SO_mean": 7.656469036, "SO_stdev": 0, "T80_mean": -3.778697253, @@ -19247,9 +19247,9 @@ }, "2:2:23": { "key": "2:2:23", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C23H17NO2S2Se", + "smiles": "CCOC(=O)c1[nH]c2ccccc2c1-c1ccc(-c2ccc(-c3cccs3)s2)[se]1", + "molecularWeight": 482.48800000000006, "SO_mean": 6.628034903, "SO_stdev": 0, "T80_mean": -1.353816056, @@ -19257,9 +19257,9 @@ }, "2:2:24": { "key": "2:2:24", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C25H16FNOS2Se", + "smiles": "O=C(Nc1ccccc1)c1cc(F)ccc1-c1ccc(-c2ccc(-c3cccs3)s2)[se]1", + "molecularWeight": 508.5010000000001, "SO_mean": 4.684101904, "SO_stdev": 0, "T80_mean": 23.80131666, @@ -19267,9 +19267,9 @@ }, "2:2:25": { "key": "2:2:25", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C23H17NOS3Se", + "smiles": "COc1ccc(-c2csc(C)n2)cc1-c1ccc(-c2ccc(-c3cccs3)s2)[se]1", + "molecularWeight": 498.55600000000004, "SO_mean": 7.364580714, "SO_stdev": 0, "T80_mean": 14.34867064, @@ -19277,9 +19277,9 @@ }, "2:2:26": { "key": "2:2:26", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C26H15N3O3S2Se", + "smiles": "O=[N+]([O-])c1cccc(-c2nc(-c3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)[se]4)cc3)no2)c1", + "molecularWeight": 560.518, "SO_mean": 9.661768764, "SO_stdev": 0, "T80_mean": 11.55105435, @@ -19287,9 +19287,9 @@ }, "2:2:27": { "key": "2:2:27", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C36H22S2Se", + "smiles": "c1csc(-c2ccc(-c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)[se]3)s2)c1", + "molecularWeight": 597.6660000000003, "SO_mean": 7.425983763, "SO_stdev": 0, "T80_mean": 29.14775539, @@ -19297,9 +19297,9 @@ }, "2:2:28": { "key": "2:2:28", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C27H17NO2S2Se", + "smiles": "Cc1cc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)c2c(c1N)C(=O)c1ccccc1C2=O", + "molecularWeight": 530.5320000000002, "SO_mean": 7.564714533, "SO_stdev": 0, "T80_mean": 6.340450847, @@ -19307,9 +19307,9 @@ }, "2:2:29": { "key": "2:2:29", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C17H12S3Se", + "smiles": "Cc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)s1", + "molecularWeight": 391.444, "SO_mean": 8.357159176, "SO_stdev": 0, "T80_mean": 17.76938065, @@ -19317,9 +19317,9 @@ }, "2:2:30": { "key": "2:2:30", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C27H22O2S2Se", + "smiles": "c1ccc(COCCOc2ccccc2-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)cc1", + "molecularWeight": 521.5650000000002, "SO_mean": 5.289330956, "SO_stdev": 0, "T80_mean": 28.83807469, @@ -19327,9 +19327,9 @@ }, "2:2:31": { "key": "2:2:31", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C34H24N2S2Se", + "smiles": "c1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(-c3ccc(-c4ccc(-c5cccs5)s4)[se]3)c2)cc1", + "molecularWeight": 603.6740000000002, "SO_mean": 7.914225206, "SO_stdev": 0, "T80_mean": 30.41258113, @@ -19337,9 +19337,9 @@ }, "2:2:32": { "key": "2:2:32", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C21H14N2S2Se", + "smiles": "Nc1ccc2cccc(-c3ccc(-c4ccc(-c5cccs5)s4)[se]3)c2n1", + "molecularWeight": 437.451, "SO_mean": 7.802157099, "SO_stdev": 0, "T80_mean": 13.00286284, @@ -19347,9 +19347,9 @@ }, "2:2:33": { "key": "2:2:33", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C26H25NO4S2Se", + "smiles": "CC(C)(C)OC(=O)NC(Cc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)cc1)C(=O)O", + "molecularWeight": 558.5830000000001, "SO_mean": 7.80658297, "SO_stdev": 0, "T80_mean": 38.81079222, @@ -19357,9 +19357,9 @@ }, "2:2:34": { "key": "2:2:34", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C32H20S2Se", + "smiles": "c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc(-c5cccs5)s4)[se]3)c3ccccc23)cc1", + "molecularWeight": 547.606, "SO_mean": 6.493799976, "SO_stdev": 0, "T80_mean": 9.959070263, @@ -19367,9 +19367,9 @@ }, "2:2:35": { "key": "2:2:35", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C24H16O2S3Se", + "smiles": "O=S(=O)(c1ccccc1)c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)cc1", + "molecularWeight": 511.55100000000004, "SO_mean": 8.343138809, "SO_stdev": 0, "T80_mean": 29.8377801, @@ -19377,9 +19377,9 @@ }, "2:2:36": { "key": "2:2:36", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C23H20F3NO3S3Se", + "smiles": "CCN(CC)S(=O)(=O)c1ccc(OC(F)(F)F)cc1-c1ccc(-c2ccc(-c3cccs3)s2)[se]1", + "molecularWeight": 590.5720000000002, "SO_mean": 5.699329064, "SO_stdev": 0, "T80_mean": 22.58432895, @@ -19387,9 +19387,9 @@ }, "2:2:37": { "key": "2:2:37", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C20H13FO3S2Se", + "smiles": "O=C(O)COc1cc(F)ccc1-c1ccc(-c2ccc(-c3cccs3)s2)[se]1", + "molecularWeight": 463.41300000000007, "SO_mean": 6.284813615, "SO_stdev": 0, "T80_mean": 21.61119891, @@ -19397,9 +19397,9 @@ }, "2:2:38": { "key": "2:2:38", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C26H23NO3S2Se", + "smiles": "COc1ccc2c(c1)c(-c1ccc(-c3ccc(-c4cccs4)s3)[se]1)cn2C(=O)OC(C)(C)C", + "molecularWeight": 540.5680000000001, "SO_mean": 7.875472685, "SO_stdev": 0, "T80_mean": 17.86519016, @@ -19407,9 +19407,9 @@ }, "2:2:39": { "key": "2:2:39", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C19H11FN2S2Se", + "smiles": "N#Cc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)c(F)c1N", + "molecularWeight": 429.403, "SO_mean": 8.056003936, "SO_stdev": 0, "T80_mean": 11.43390927, @@ -19417,9 +19417,9 @@ }, "2:2:40": { "key": "2:2:40", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C22H14S2Se", + "smiles": "c1csc(-c2ccc(-c3ccc(-c4ccc5ccccc5c4)[se]3)s2)c1", + "molecularWeight": 421.44800000000004, "SO_mean": 8.473967356, "SO_stdev": 0, "T80_mean": 6.738669425, @@ -19427,9 +19427,9 @@ }, "2:2:41": { "key": "2:2:41", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C18H13N3O2S2Se", + "smiles": "COC(=O)c1nc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)cnc1N", + "molecularWeight": 446.4150000000001, "SO_mean": 9.103602975, "SO_stdev": 0, "T80_mean": 15.1629904, @@ -19437,9 +19437,9 @@ }, "2:2:42": { "key": "2:2:42", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C22H18N2O2S2Se", + "smiles": "O=[N+]([O-])c1ccc(N2CCCC2)c(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)c1", + "molecularWeight": 485.492, "SO_mean": 7.876250748, "SO_stdev": 0, "T80_mean": 8.226245, @@ -19447,9 +19447,9 @@ }, "2:2:43": { "key": "2:2:43", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C20H16N2S3Se", + "smiles": "CNC(=S)Nc1ccccc1-c1ccc(-c2ccc(-c3cccs3)s2)[se]1", + "molecularWeight": 459.523, "SO_mean": 6.427412889, "SO_stdev": 0, "T80_mean": 20.89035324, @@ -19457,9 +19457,9 @@ }, "2:2:44": { "key": "2:2:44", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C18H12N4S2Se", + "smiles": "Cc1cc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)c2nnnn2c1", + "molecularWeight": 427.416, "SO_mean": 8.405324047, "SO_stdev": 0, "T80_mean": 29.9508239, @@ -19467,9 +19467,9 @@ }, "2:2:45": { "key": "2:2:45", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C26H16S2Se", + "smiles": "c1csc(-c2ccc(-c3ccc(-c4ccc5cc6ccccc6cc5c4)[se]3)s2)c1", + "molecularWeight": 471.50800000000004, "SO_mean": 10.90094249, "SO_stdev": 0, "T80_mean": 22.74327816, @@ -19477,9 +19477,9 @@ }, "2:2:46": { "key": "2:2:46", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C36H26S2SeSi", + "smiles": "c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3ccc(-c4ccc(-c5cccs5)s4)[se]3)c2)cc1", + "molecularWeight": 629.7840000000002, "SO_mean": 7.392886314, "SO_stdev": 0, "T80_mean": 33.40944566, @@ -19487,9 +19487,9 @@ }, "2:2:47": { "key": "2:2:47", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C16H10OS2Se", + "smiles": "c1coc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)c1", + "molecularWeight": 361.349, "SO_mean": 7.599638582, "SO_stdev": 0, "T80_mean": 25.79015981, @@ -19497,9 +19497,9 @@ }, "2:2:48": { "key": "2:2:48", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C17H13N3S2Se", + "smiles": "Nc1cnc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)cc1N", + "molecularWeight": 402.406, "SO_mean": 8.110833925, "SO_stdev": 0, "T80_mean": 21.05049786, @@ -19507,9 +19507,9 @@ }, "2:2:49": { "key": "2:2:49", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C23H22N2O2S3Se", + "smiles": "CN1CCN(S(=O)(=O)c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)[se]3)cc2)CC1", + "molecularWeight": 533.602, "SO_mean": 8.492707198, "SO_stdev": 0, "T80_mean": 36.21198322, @@ -19517,9 +19517,9 @@ }, "2:2:50": { "key": "2:2:50", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C17H13N3S2Se", + "smiles": "Cc1nc(N)ncc1-c1ccc(-c2ccc(-c3cccs3)s2)[se]1", + "molecularWeight": 402.406, "SO_mean": 6.544797277, "SO_stdev": 0, "T80_mean": 23.84908173, @@ -19527,9 +19527,9 @@ }, "2:2:51": { "key": "2:2:51", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C19H10F4OS2Se", + "smiles": "Fc1cc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)ccc1OC(F)(F)F", + "molecularWeight": 473.374, "SO_mean": 7.562483341, "SO_stdev": 0, "T80_mean": 36.78488976, @@ -19537,9 +19537,9 @@ }, "2:2:52": { "key": "2:2:52", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C25H17FO2S2Se", + "smiles": "Oc1c(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)ccc(OCc2ccccc2)c1F", + "molecularWeight": 511.50100000000015, "SO_mean": 6.626546844, "SO_stdev": 0, "T80_mean": 17.4200752, @@ -19547,9 +19547,9 @@ }, "2:2:53": { "key": "2:2:53", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C21H17NO2S3Se", + "smiles": "O=S(=O)(c1cccc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)c1)N1CCC1", + "molecularWeight": 490.53300000000013, "SO_mean": 7.29233759, "SO_stdev": 0, "T80_mean": 19.04276234, @@ -19557,9 +19557,9 @@ }, "2:2:54": { "key": "2:2:54", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C22H17N3OS2Se", + "smiles": "NCc1nc(Cc2ccccc2-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)no1", + "molecularWeight": 482.4920000000001, "SO_mean": 4.970680922, "SO_stdev": 0, "T80_mean": 27.82288767, @@ -19567,9 +19567,9 @@ }, "2:2:55": { "key": "2:2:55", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C20H10F3NS2Se", + "smiles": "N#Cc1ccc(C(F)(F)F)cc1-c1ccc(-c2ccc(-c3cccs3)s2)[se]1", + "molecularWeight": 464.39500000000004, "SO_mean": 6.467396021, "SO_stdev": 0, "T80_mean": 16.24338881, @@ -19577,9 +19577,9 @@ }, "2:2:56": { "key": "2:2:56", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C19H12N2S2Se", + "smiles": "N#Cc1cc(N)ccc1-c1ccc(-c2ccc(-c3cccs3)s2)[se]1", + "molecularWeight": 411.413, "SO_mean": 7.665655799, "SO_stdev": 0, "T80_mean": 2.906887982, @@ -19587,9 +19587,9 @@ }, "2:2:57": { "key": "2:2:57", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C19H10F3NO2S2Se", + "smiles": "O=[N+]([O-])c1cc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)cc(C(F)(F)F)c1", + "molecularWeight": 484.382, "SO_mean": 7.545868296, "SO_stdev": 0, "T80_mean": 19.56765133, @@ -19597,9 +19597,9 @@ }, "2:2:58": { "key": "2:2:58", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C21H12N2O2S2Se", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)c2cccnc12", + "molecularWeight": 467.43300000000005, "SO_mean": 6.50216803, "SO_stdev": 0, "T80_mean": 1.000418534, @@ -19607,9 +19607,9 @@ }, "2:2:59": { "key": "2:2:59", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C21H18O2S3Se", + "smiles": "CCCS(=O)(=O)c1cccc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)c1", + "molecularWeight": 477.53400000000005, "SO_mean": 7.370882819, "SO_stdev": 0, "T80_mean": 12.53759321, @@ -19617,9 +19617,9 @@ }, "2:2:60": { "key": "2:2:60", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C17H7F4NS2Se", + "smiles": "Fc1nc(F)c(F)c(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)c1F", + "molecularWeight": 444.336, "SO_mean": 7.587058662, "SO_stdev": 0, "T80_mean": 29.06223187, @@ -19627,9 +19627,9 @@ }, "2:2:61": { "key": "2:2:61", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C20H16N2O2S2Se", + "smiles": "COC(=O)c1cc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)cc(N)c1N", + "molecularWeight": 459.45400000000006, "SO_mean": 8.645200135, "SO_stdev": 0, "T80_mean": -6.464171875, @@ -19637,9 +19637,9 @@ }, "2:2:62": { "key": "2:2:62", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C26H27N3O4S2Se", + "smiles": "CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)cn1", + "molecularWeight": 588.6130000000002, "SO_mean": 6.777129598, "SO_stdev": 0, "T80_mean": 13.23603786, @@ -19647,9 +19647,9 @@ }, "2:2:63": { "key": "2:2:63", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C26H16FNS2Se", + "smiles": "Fc1ccccc1-c1cc2cc(-c3ccc(-c4ccc(-c5cccs5)s4)[se]3)ccc2[nH]1", + "molecularWeight": 504.51300000000003, "SO_mean": 10.13112816, "SO_stdev": 0, "T80_mean": 30.13498208, @@ -19657,9 +19657,9 @@ }, "2:2:64": { "key": "2:2:64", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C28H26OS2Se", + "smiles": "Oc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)cc1C12CC3CC(CC(C3)C1)C2", + "molecularWeight": 521.6090000000003, "SO_mean": 7.645407484, "SO_stdev": 0, "T80_mean": 23.83983313, @@ -19667,9 +19667,9 @@ }, "2:2:65": { "key": "2:2:65", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C22H14N2OS2Se", + "smiles": "c1cncc(Oc2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)[se]3)cn2)c1", + "molecularWeight": 465.461, "SO_mean": 7.572027749, "SO_stdev": 0, "T80_mean": 23.23300967, @@ -19677,9 +19677,9 @@ }, "2:2:66": { "key": "2:2:66", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C21H13FO2S2Se", + "smiles": "O=C(O)C=Cc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)c(F)c1", + "molecularWeight": 459.425, "SO_mean": 10.38789465, "SO_stdev": 0, "T80_mean": 2.367550549, @@ -19687,9 +19687,9 @@ }, "2:2:67": { "key": "2:2:67", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C23H23NO2S3Se", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)c1", + "molecularWeight": 520.6030000000001, "SO_mean": 7.658562967, "SO_stdev": 0, "T80_mean": 20.76250167, @@ -19697,9 +19697,9 @@ }, "2:2:68": { "key": "2:2:68", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C25H14F3NO3S2Se", + "smiles": "O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)cc1", + "molecularWeight": 576.4790000000002, "SO_mean": 7.828137453, "SO_stdev": 0, "T80_mean": 13.46918025, @@ -19707,9 +19707,9 @@ }, "2:2:69": { "key": "2:2:69", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C16H8N2S3Se", + "smiles": "N#Cc1csc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)n1", + "molecularWeight": 403.41499999999996, "SO_mean": 7.955376256, "SO_stdev": 0, "T80_mean": 19.46456409, @@ -19717,9 +19717,9 @@ }, "2:2:70": { "key": "2:2:70", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C25H25NO2S2Se", + "smiles": "CC(NC(=O)OC(C)(C)C)c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)cc1", + "molecularWeight": 514.5740000000001, "SO_mean": 7.997745168, "SO_stdev": 0, "T80_mean": 39.16602774, @@ -19727,9 +19727,9 @@ }, "2:2:71": { "key": "2:2:71", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C25H21NO2S2Se", + "smiles": "CC(C)(C)OC(=O)n1ccc2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)[se]3)cc21", + "molecularWeight": 510.5420000000001, "SO_mean": 8.636069396, "SO_stdev": 0, "T80_mean": 22.29293157, @@ -19737,9 +19737,9 @@ }, "2:2:72": { "key": "2:2:72", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C23H15NO2S3Se", + "smiles": "O=C(O)c1csc(Cc2ccccc2-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)n1", + "molecularWeight": 512.5390000000001, "SO_mean": 4.329198439, "SO_stdev": 0, "T80_mean": 11.24622746, @@ -19747,9 +19747,9 @@ }, "2:2:73": { "key": "2:2:73", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C24H26S3Se", + "smiles": "CCCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3cccs3)s2)[se]1", + "molecularWeight": 489.6330000000001, "SO_mean": 4.833925018, "SO_stdev": 0, "T80_mean": 8.32502801, @@ -19757,9 +19757,9 @@ }, "2:2:74": { "key": "2:2:74", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C30H29NO4S2Se", + "smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(-c3ccc(-c4ccc(-c5cccs5)s4)[se]3)ccc1O2", + "molecularWeight": 610.6590000000001, "SO_mean": 8.455580349, "SO_stdev": 0, "T80_mean": 18.27996126, @@ -19767,9 +19767,9 @@ }, "2:2:75": { "key": "2:2:75", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C21H19NO3S3Se", + "smiles": "CCNS(=O)(=O)c1cc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)ccc1OC", + "molecularWeight": 508.5480000000001, "SO_mean": 8.023305753, "SO_stdev": 0, "T80_mean": 19.78258728, @@ -19777,9 +19777,9 @@ }, "2:2:76": { "key": "2:2:76", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C23H22S3Se", + "smiles": "CCCCSCc1ccccc1-c1ccc(-c2ccc(-c3cccs3)s2)[se]1", + "molecularWeight": 473.59000000000003, "SO_mean": 4.327926423, "SO_stdev": 0, "T80_mean": 30.23465561, @@ -19787,9 +19787,9 @@ }, "2:2:77": { "key": "2:2:77", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C31H24N2O3S2Se", + "smiles": "Cc1noc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)[se]3)cc2)c1NC(=O)OC(C)c1ccccc1", + "molecularWeight": 615.638, "SO_mean": 10.22048281, "SO_stdev": 0, "T80_mean": 34.82695578, @@ -19797,9 +19797,9 @@ }, "2:2:78": { "key": "2:2:78", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C15H11N3S2Se", + "smiles": "Nc1cc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)[nH]n1", + "molecularWeight": 376.36799999999994, "SO_mean": 6.778577474, "SO_stdev": 0, "T80_mean": 18.71887783, @@ -19807,9 +19807,9 @@ }, "2:2:79": { "key": "2:2:79", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C36H42S2Se", + "smiles": "c1csc(-c2ccc(-c3ccc(-c4c(C5CCCCC5)cc(C5CCCCC5)cc4C4CCCCC4)[se]3)s2)c1", + "molecularWeight": 617.8260000000006, "SO_mean": 4.978029804, "SO_stdev": 0, "T80_mean": 17.40615476, @@ -19817,9 +19817,9 @@ }, "2:2:80": { "key": "2:2:80", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C23H22N2O2S3Se", + "smiles": "CC(C)(C)OC(=O)N1CCc2nc(-c3ccc(-c4ccc(-c5cccs5)s4)[se]3)sc2C1", + "molecularWeight": 533.602, "SO_mean": 8.616079518, "SO_stdev": 0, "T80_mean": 39.06868929, @@ -19827,9 +19827,9 @@ }, "2:2:81": { "key": "2:2:81", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C18H12O2S2Se", + "smiles": "Oc1ccc(O)c(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)c1", + "molecularWeight": 403.38599999999997, "SO_mean": 7.838421774, "SO_stdev": 0, "T80_mean": 23.90786083, @@ -19837,9 +19837,9 @@ }, "2:2:82": { "key": "2:2:82", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C26H23FN2S2Se", + "smiles": "Cc1nc2cc(-c3ccc(-c4ccc(-c5cccs5)s4)[se]3)c(F)cc2n1C1CCCCC1", + "molecularWeight": 525.5760000000001, "SO_mean": 7.809930711, "SO_stdev": 0, "T80_mean": 20.56751123, @@ -19847,9 +19847,9 @@ }, "2:2:83": { "key": "2:2:83", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C30H21NS2Se", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)[se]3)cc2)cc1", + "molecularWeight": 538.599, "SO_mean": 9.523459978, "SO_stdev": 0, "T80_mean": 15.70265523, @@ -19857,9 +19857,9 @@ }, "2:2:84": { "key": "2:2:84", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C24H23NO2S2Se", + "smiles": "Cc1ccc(NC(=O)OC(C)(C)C)cc1-c1ccc(-c2ccc(-c3cccs3)s2)[se]1", + "molecularWeight": 500.5470000000001, "SO_mean": 4.86587376, "SO_stdev": 0, "T80_mean": 8.326138163, @@ -19867,9 +19867,9 @@ }, "2:2:85": { "key": "2:2:85", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C24H21NO3S2Se", + "smiles": "COC(=O)c1ccc(N2CCOCC2)c(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)c1", + "molecularWeight": 514.5300000000001, "SO_mean": 6.44337376, "SO_stdev": 0, "T80_mean": 16.62469415, @@ -19877,9 +19877,9 @@ }, "2:2:86": { "key": "2:2:86", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C22H18O3S2Se", + "smiles": "CCOC(=O)COc1ccccc1-c1ccc(-c2ccc(-c3cccs3)s2)[se]1", + "molecularWeight": 473.47700000000003, "SO_mean": 7.442106334, "SO_stdev": 0, "T80_mean": 23.43552606, @@ -19887,9 +19887,9 @@ }, "2:2:87": { "key": "2:2:87", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C21H16S2Se", + "smiles": "C=CCc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)cc1", + "molecularWeight": 411.453, "SO_mean": 7.914125538, "SO_stdev": 0, "T80_mean": 41.99939154, @@ -19897,9 +19897,9 @@ }, "2:2:88": { "key": "2:2:88", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C23H19NOS2Se", + "smiles": "O=Cc1c(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)cccc1N1CCCC1", + "molecularWeight": 468.50500000000017, "SO_mean": 6.969663413, "SO_stdev": 0, "T80_mean": 8.72872997, @@ -19907,9 +19907,9 @@ }, "2:2:89": { "key": "2:2:89", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C27H30S2Se", + "smiles": "CCCCCCCCCc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)cc1", + "molecularWeight": 497.6310000000001, "SO_mean": 7.942266217, "SO_stdev": 0, "T80_mean": 36.65450106, @@ -19917,9 +19917,9 @@ }, "2:2:90": { "key": "2:2:90", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C22H18O3S2Se", + "smiles": "CCOc1c(OC)cc(C=O)cc1-c1ccc(-c2ccc(-c3cccs3)s2)[se]1", + "molecularWeight": 473.47700000000003, "SO_mean": 7.27280711, "SO_stdev": 0, "T80_mean": 24.19418294, @@ -19927,9 +19927,9 @@ }, "2:2:91": { "key": "2:2:91", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C32H32S2Se", + "smiles": "CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)cc1", + "molecularWeight": 559.7020000000001, "SO_mean": 6.327951053, "SO_stdev": 0, "T80_mean": 32.4673776, @@ -19937,9 +19937,9 @@ }, "2:2:92": { "key": "2:2:92", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C24H22O3S2Se", + "smiles": "COC(=O)c1cc(OCC(C)C)cc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)c1", + "molecularWeight": 501.53100000000006, "SO_mean": 7.567013235, "SO_stdev": 0, "T80_mean": 15.31954688, @@ -19947,9 +19947,9 @@ }, "2:2:93": { "key": "2:2:93", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C25H17FOS2Se", + "smiles": "OC(c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)cc1)c1cccc(F)c1", + "molecularWeight": 495.50200000000007, "SO_mean": 6.377350231, "SO_stdev": 0, "T80_mean": 23.49663957, @@ -19957,9 +19957,9 @@ }, "2:2:94": { "key": "2:2:94", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C25H26N2O4S3Se", + "smiles": "CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)cc1", + "molecularWeight": 593.6540000000002, "SO_mean": 7.149293106, "SO_stdev": 0, "T80_mean": 24.65920636, @@ -19967,9 +19967,9 @@ }, "2:2:95": { "key": "2:2:95", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C26H17F3OS2Se", + "smiles": "FC(F)(F)c1ccc(OCc2ccccc2)c(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)c1", + "molecularWeight": 545.5090000000001, "SO_mean": 7.164260151, "SO_stdev": 0, "T80_mean": 20.30259807, @@ -19977,9 +19977,9 @@ }, "2:2:96": { "key": "2:2:96", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C26H14O2S2Se", + "smiles": "O=C1c2ccccc2C(=O)c2cc(-c3ccc(-c4ccc(-c5cccs5)s4)[se]3)ccc21", + "molecularWeight": 501.49000000000007, "SO_mean": 9.54252335, "SO_stdev": 0, "T80_mean": -3.96248662, @@ -19987,9 +19987,9 @@ }, "2:2:97": { "key": "2:2:97", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C24H24N2O3S2Se", + "smiles": "CCCNc1cc(OCCC)c(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)cc1[N+](=O)[O-]", + "molecularWeight": 531.561, "SO_mean": 9.885904821, "SO_stdev": 0, "T80_mean": 23.61743598, @@ -19997,9 +19997,9 @@ }, "2:2:98": { "key": "2:2:98", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C19H13NOS2Se", + "smiles": "NC(=O)c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)cc1", + "molecularWeight": 414.41299999999995, "SO_mean": 7.74961832, "SO_stdev": 0, "T80_mean": 36.42998267, @@ -20007,9 +20007,9 @@ }, "2:2:99": { "key": "2:2:99", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C21H16O3S2Se", + "smiles": "COc1cc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)ccc1CC(=O)O", + "molecularWeight": 459.4500000000001, "SO_mean": 7.887232679, "SO_stdev": 0, "T80_mean": 28.83584671, @@ -20017,9 +20017,9 @@ }, "2:2:100": { "key": "2:2:100", - "chemicalFormula": "C14H9S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1", - "molecularWeight": 241.4, + "chemicalFormula": "C37H22OS2Se", + "smiles": "c1csc(-c2ccc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)[se]3)s2)c1", + "molecularWeight": 625.6760000000003, "SO_mean": 9.966582325, "SO_stdev": 0, "T80_mean": 22.25488525, @@ -20027,9 +20027,9 @@ }, "2:3:0": { "key": "2:3:0", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C14H8S4", + "smiles": "c1csc(-c2ccc(-c3cc4sccc4s3)s2)c1", + "molecularWeight": 304.486, "SO_mean": 9.48664079617, "SO_stdev": 1.3623957156831685, "T80_mean": 13.75897124674, @@ -20037,9 +20037,9 @@ }, "2:3:1": { "key": "2:3:1", - "chemicalFormula": "C28H34S4", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 498.9, + "chemicalFormula": "C24H20N2O3S4", + "smiles": "CC(C)COc1cc(N)c([N+](=O)[O-])cc1-c1cc2sc(-c3ccc(-c4cccs4)s3)cc2s1", + "molecularWeight": 512.7030000000001, "SO_mean": 10.98002678, "SO_stdev": 0, "T80_mean": 13.59582828, @@ -20047,9 +20047,9 @@ }, "2:3:2": { "key": "2:3:2", - "chemicalFormula": "C23H23N3S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 437.70000000000005, + "chemicalFormula": "C30H34S5", + "smiles": "CCCCCCCCCCCCc1ccsc1-c1cc2sc(-c3ccc(-c4cccs4)s3)cc2s1", + "molecularWeight": 554.9370000000001, "SO_mean": 7.887808646, "SO_stdev": 0, "T80_mean": 10.3528903, @@ -20057,9 +20057,9 @@ }, "2:3:3": { "key": "2:3:3", - "chemicalFormula": "C27H25NO3S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 507.70000000000005, + "chemicalFormula": "C24H18FNOS4", + "smiles": "CCCNC(=O)c1cc(F)ccc1-c1cc2sc(-c3ccc(-c4cccs4)s3)cc2s1", + "molecularWeight": 483.6800000000001, "SO_mean": 7.366881123, "SO_stdev": 0, "T80_mean": 11.27538671, @@ -20067,9 +20067,9 @@ }, "2:3:4": { "key": "2:3:4", - "chemicalFormula": "C23H17NO2S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 435.6, + "chemicalFormula": "C20H11FS4", + "smiles": "Fc1cccc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)c1", + "molecularWeight": 398.574, "SO_mean": 9.148629349, "SO_stdev": 0, "T80_mean": 20.92414777, @@ -20077,9 +20077,9 @@ }, "2:3:5": { "key": "2:3:5", - "chemicalFormula": "C36H22S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 550.8, + "chemicalFormula": "C19H15N3O2S5", + "smiles": "CN(C)S(=O)(=O)n1cnc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)c1", + "molecularWeight": 477.6830000000001, "SO_mean": 9.068305804, "SO_stdev": 0, "T80_mean": 31.89013658, @@ -20087,9 +20087,9 @@ }, "2:3:6": { "key": "2:3:6", - "chemicalFormula": "C32H24O2S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 536.8, + "chemicalFormula": "C26H15NO3S4", + "smiles": "O=[N+]([O-])c1ccc(Oc2ccccc2-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)cc1", + "molecularWeight": 517.6780000000002, "SO_mean": 7.681020621, "SO_stdev": 0, "T80_mean": 25.73223505, @@ -20097,9 +20097,9 @@ }, "2:3:7": { "key": "2:3:7", - "chemicalFormula": "C23H17NOS4", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 451.70000000000005, + "chemicalFormula": "C25H23N3S4", + "smiles": "Cc1cc(N2CCN(C)CC2)ncc1-c1cc2sc(-c3ccc(-c4cccs4)s3)cc2s1", + "molecularWeight": 493.74800000000016, "SO_mean": 9.399975705, "SO_stdev": 0, "T80_mean": 8.300014005, @@ -20107,9 +20107,9 @@ }, "2:3:8": { "key": "2:3:8", - "chemicalFormula": "C24H21NO2S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 463.70000000000005, + "chemicalFormula": "C22H14N2O4S4", + "smiles": "COC(=O)c1cc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)c(N)c([N+](=O)[O-])c1", + "molecularWeight": 498.6320000000002, "SO_mean": 8.347676784, "SO_stdev": 0, "T80_mean": 5.859991748, @@ -20117,9 +20117,9 @@ }, "2:3:9": { "key": "2:3:9", - "chemicalFormula": "C30H29NO4S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 563.8, + "chemicalFormula": "C32H21FS5", + "smiles": "Cc1ccc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)cc1Cc1ccc(-c2ccc(F)cc2)s1", + "molecularWeight": 584.8530000000003, "SO_mean": 9.454683506, "SO_stdev": 0, "T80_mean": 39.40025286, @@ -20127,9 +20127,9 @@ }, "2:3:10": { "key": "2:3:10", - "chemicalFormula": "C32H32S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 512.8, + "chemicalFormula": "C21H10N2O6S4", + "smiles": "O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-c1cc2sc(-c3ccc(-c4cccs4)s3)cc2s1", + "molecularWeight": 514.5870000000001, "SO_mean": 7.428050731, "SO_stdev": 0, "T80_mean": 8.771780195, @@ -20137,9 +20137,9 @@ }, "2:3:11": { "key": "2:3:11", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C23H13NS6", + "smiles": "S=c1[nH]c(-c2ccc(-c3cc4sc(-c5ccc(-c6cccs6)s5)cc4s3)cc2)cs1", + "molecularWeight": 495.7660000000001, "SO_mean": 12.10516999, "SO_stdev": 0, "T80_mean": 5.862250432, @@ -20147,9 +20147,9 @@ }, "2:3:12": { "key": "2:3:12", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C34H24O2S4", + "smiles": "c1ccc(COc2cc(OCc3ccccc3)cc(-c3cc4sc(-c5ccc(-c6cccs6)s5)cc4s3)c2)cc1", + "molecularWeight": 592.8320000000002, "SO_mean": 9.533653838, "SO_stdev": 0, "T80_mean": 13.84763059, @@ -20157,9 +20157,9 @@ }, "2:3:13": { "key": "2:3:13", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C22H12N2OS4", + "smiles": "O=c1[nH]cnc2cc(-c3cc4sc(-c5ccc(-c6cccs6)s5)cc4s3)ccc12", + "molecularWeight": 448.6190000000001, "SO_mean": 10.54023317, "SO_stdev": 0, "T80_mean": 6.768440604, @@ -20167,9 +20167,9 @@ }, "2:3:14": { "key": "2:3:14", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C23H16O3S4", + "smiles": "COC(=O)c1ccc(OC)c(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)c1", + "molecularWeight": 468.6460000000001, "SO_mean": 9.114490068, "SO_stdev": 0, "T80_mean": 14.69518189, @@ -20177,9 +20177,9 @@ }, "2:3:15": { "key": "2:3:15", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C26H19NO2S4", + "smiles": "CCOC(=O)Cn1ccc2cc(-c3cc4sc(-c5ccc(-c6cccs6)s5)cc4s3)ccc21", + "molecularWeight": 505.7110000000002, "SO_mean": 9.281596196, "SO_stdev": 0, "T80_mean": 6.276236191, @@ -20187,9 +20187,9 @@ }, "2:3:16": { "key": "2:3:16", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C23H18S4", + "smiles": "Cc1cc(C)c(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)cc1C", + "molecularWeight": 422.6650000000001, "SO_mean": 7.273196418, "SO_stdev": 0, "T80_mean": 17.31603111, @@ -20197,9 +20197,9 @@ }, "2:3:17": { "key": "2:3:17", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C28H15NO5S5", + "smiles": "Nc1c(S(=O)(=O)O)cc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)c2c1C(=O)c1ccccc1C2=O", + "molecularWeight": 605.7650000000002, "SO_mean": 8.980326103, "SO_stdev": 0, "T80_mean": 19.71242887, @@ -20207,9 +20207,9 @@ }, "2:3:18": { "key": "2:3:18", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C29H25NO3S4", + "smiles": "CC(C)(C)OC(=O)CN1C(=O)CCc2cc(-c3cc4sc(-c5ccc(-c6cccs6)s5)cc4s3)ccc21", + "molecularWeight": 563.791, "SO_mean": 9.628896491, "SO_stdev": 0, "T80_mean": 8.900125337, @@ -20217,9 +20217,9 @@ }, "2:3:19": { "key": "2:3:19", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C22H18N2O2S6", + "smiles": "O=S(=O)(c1ccc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)s1)N1CCNCC1", + "molecularWeight": 534.8000000000001, "SO_mean": 10.57883257, "SO_stdev": 0, "T80_mean": 2.01378958, @@ -20227,9 +20227,9 @@ }, "2:3:20": { "key": "2:3:20", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C27H22N2O3S4", + "smiles": "O=C(NC1CCCCC1)c1ccc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)c([N+](=O)[O-])c1", + "molecularWeight": 550.7520000000003, "SO_mean": 9.223730444, "SO_stdev": 0, "T80_mean": 16.37771381, @@ -20237,9 +20237,9 @@ }, "2:3:21": { "key": "2:3:21", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C36H31FN4O2S4", + "smiles": "COc1cc2c(Nc3ccc(-c4cc5sc(-c6ccc(-c7cccs7)s6)cc5s4)cc3F)ncnc2cc1OCC1CCN(C)CC1", + "molecularWeight": 698.9359999999997, "SO_mean": 10.8501329, "SO_stdev": 0, "T80_mean": 29.07911624, @@ -20247,9 +20247,9 @@ }, "2:3:22": { "key": "2:3:22", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C28H20N2O3S4", + "smiles": "COc1ccc(CNc2ccc([N+](=O)[O-])cc2-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)cc1", + "molecularWeight": 560.7470000000002, "SO_mean": 9.258294031, "SO_stdev": 0, "T80_mean": -3.00233898, @@ -20257,9 +20257,9 @@ }, "2:3:23": { "key": "2:3:23", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C25H17NO2S4", + "smiles": "CCOC(=O)c1[nH]c2ccccc2c1-c1cc2sc(-c3ccc(-c4cccs4)s3)cc2s1", + "molecularWeight": 491.68400000000014, "SO_mean": 9.01834486, "SO_stdev": 0, "T80_mean": -1.764226038, @@ -20267,9 +20267,9 @@ }, "2:3:24": { "key": "2:3:24", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C27H16FNOS4", + "smiles": "O=C(Nc1ccccc1)c1cc(F)ccc1-c1cc2sc(-c3ccc(-c4cccs4)s3)cc2s1", + "molecularWeight": 517.6970000000001, "SO_mean": 8.316723391, "SO_stdev": 0, "T80_mean": 27.71886821, @@ -20277,9 +20277,9 @@ }, "2:3:25": { "key": "2:3:25", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C25H17NOS5", + "smiles": "COc1ccc(-c2csc(C)n2)cc1-c1cc2sc(-c3ccc(-c4cccs4)s3)cc2s1", + "molecularWeight": 507.7520000000001, "SO_mean": 9.856099988, "SO_stdev": 0, "T80_mean": 14.07501966, @@ -20287,9 +20287,9 @@ }, "2:3:26": { "key": "2:3:26", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C28H15N3O3S4", + "smiles": "O=[N+]([O-])c1cccc(-c2nc(-c3ccc(-c4cc5sc(-c6ccc(-c7cccs7)s6)cc5s4)cc3)no2)c1", + "molecularWeight": 569.7140000000002, "SO_mean": 11.66627101, "SO_stdev": 0, "T80_mean": 9.012555055, @@ -20297,9 +20297,9 @@ }, "2:3:27": { "key": "2:3:27", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C38H22S4", + "smiles": "c1csc(-c2ccc(-c3cc4sc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)cc4s3)s2)c1", + "molecularWeight": 606.8620000000002, "SO_mean": 8.928940838, "SO_stdev": 0, "T80_mean": 23.61213944, @@ -20307,9 +20307,9 @@ }, "2:3:28": { "key": "2:3:28", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C29H17NO2S4", + "smiles": "Cc1cc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)c2c(c1N)C(=O)c1ccccc1C2=O", + "molecularWeight": 539.7280000000003, "SO_mean": 9.217968305, "SO_stdev": 0, "T80_mean": 5.143297488, @@ -20317,9 +20317,9 @@ }, "2:3:29": { "key": "2:3:29", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C19H12S5", + "smiles": "Cc1ccc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)s1", + "molecularWeight": 400.64000000000004, "SO_mean": 10.44032002, "SO_stdev": 0, "T80_mean": 8.803876322, @@ -20327,9 +20327,9 @@ }, "2:3:30": { "key": "2:3:30", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C29H22O2S4", + "smiles": "c1ccc(COCCOc2ccccc2-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)cc1", + "molecularWeight": 530.7610000000002, "SO_mean": 8.619264294, "SO_stdev": 0, "T80_mean": 13.42667848, @@ -20337,9 +20337,9 @@ }, "2:3:31": { "key": "2:3:31", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C36H24N2S4", + "smiles": "c1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(-c3cc4sc(-c5ccc(-c6cccs6)s5)cc4s3)c2)cc1", + "molecularWeight": 612.8700000000002, "SO_mean": 9.254393388, "SO_stdev": 0, "T80_mean": 13.97387329, @@ -20347,9 +20347,9 @@ }, "2:3:32": { "key": "2:3:32", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C23H14N2S4", + "smiles": "Nc1ccc2cccc(-c3cc4sc(-c5ccc(-c6cccs6)s5)cc4s3)c2n1", + "molecularWeight": 446.6470000000001, "SO_mean": 10.01518534, "SO_stdev": 0, "T80_mean": 2.917842735, @@ -20357,9 +20357,9 @@ }, "2:3:33": { "key": "2:3:33", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C28H25NO4S4", + "smiles": "CC(C)(C)OC(=O)NC(Cc1ccc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)cc1)C(=O)O", + "molecularWeight": 567.7790000000002, "SO_mean": 9.646310441, "SO_stdev": 0, "T80_mean": 19.35596367, @@ -20367,9 +20367,9 @@ }, "2:3:34": { "key": "2:3:34", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C34H20S4", + "smiles": "c1ccc(-c2c3ccccc3c(-c3cc4sc(-c5ccc(-c6cccs6)s5)cc4s3)c3ccccc23)cc1", + "molecularWeight": 556.8020000000001, "SO_mean": 8.296687178, "SO_stdev": 0, "T80_mean": 9.907489306, @@ -20377,9 +20377,9 @@ }, "2:3:35": { "key": "2:3:35", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C26H16O2S5", + "smiles": "O=S(=O)(c1ccccc1)c1ccc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)cc1", + "molecularWeight": 520.7470000000002, "SO_mean": 10.7418452, "SO_stdev": 0, "T80_mean": 32.77171206, @@ -20387,9 +20387,9 @@ }, "2:3:36": { "key": "2:3:36", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C25H20F3NO3S5", + "smiles": "CCN(CC)S(=O)(=O)c1ccc(OC(F)(F)F)cc1-c1cc2sc(-c3ccc(-c4cccs4)s3)cc2s1", + "molecularWeight": 599.7680000000001, "SO_mean": 7.714967906, "SO_stdev": 0, "T80_mean": 16.53393498, @@ -20397,9 +20397,9 @@ }, "2:3:37": { "key": "2:3:37", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C22H13FO3S4", + "smiles": "O=C(O)COc1cc(F)ccc1-c1cc2sc(-c3ccc(-c4cccs4)s3)cc2s1", + "molecularWeight": 472.60900000000015, "SO_mean": 9.143827491, "SO_stdev": 0, "T80_mean": 9.479745929, @@ -20407,9 +20407,9 @@ }, "2:3:38": { "key": "2:3:38", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C28H23NO3S4", + "smiles": "COc1ccc2c(c1)c(-c1cc3sc(-c4ccc(-c5cccs5)s4)cc3s1)cn2C(=O)OC(C)(C)C", + "molecularWeight": 549.7640000000001, "SO_mean": 8.979788139, "SO_stdev": 0, "T80_mean": 5.169124961, @@ -20417,9 +20417,9 @@ }, "2:3:39": { "key": "2:3:39", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C21H11FN2S4", + "smiles": "N#Cc1ccc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)c(F)c1N", + "molecularWeight": 438.5990000000001, "SO_mean": 10.63589666, "SO_stdev": 0, "T80_mean": -1.365050486, @@ -20427,9 +20427,9 @@ }, "2:3:40": { "key": "2:3:40", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C24H14S4", + "smiles": "c1csc(-c2ccc(-c3cc4sc(-c5ccc6ccccc6c5)cc4s3)s2)c1", + "molecularWeight": 430.64400000000006, "SO_mean": 10.96936817, "SO_stdev": 0, "T80_mean": 6.374895352, @@ -20437,9 +20437,9 @@ }, "2:3:41": { "key": "2:3:41", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C20H13N3O2S4", + "smiles": "COC(=O)c1nc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)cnc1N", + "molecularWeight": 455.6110000000001, "SO_mean": 11.19649547, "SO_stdev": 0, "T80_mean": 19.05306756, @@ -20447,9 +20447,9 @@ }, "2:3:42": { "key": "2:3:42", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C24H18N2O2S4", + "smiles": "O=[N+]([O-])c1ccc(N2CCCC2)c(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)c1", + "molecularWeight": 494.6880000000001, "SO_mean": 9.037246915, "SO_stdev": 0, "T80_mean": 2.78729857, @@ -20457,9 +20457,9 @@ }, "2:3:43": { "key": "2:3:43", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C22H16N2S5", + "smiles": "CNC(=S)Nc1ccccc1-c1cc2sc(-c3ccc(-c4cccs4)s3)cc2s1", + "molecularWeight": 468.7190000000001, "SO_mean": 7.396015236, "SO_stdev": 0, "T80_mean": 13.85625563, @@ -20467,9 +20467,9 @@ }, "2:3:44": { "key": "2:3:44", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C20H12N4S4", + "smiles": "Cc1cc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)c2nnnn2c1", + "molecularWeight": 436.6120000000001, "SO_mean": 10.19484027, "SO_stdev": 0, "T80_mean": 17.51159378, @@ -20477,9 +20477,9 @@ }, "2:3:45": { "key": "2:3:45", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C28H16S4", + "smiles": "c1csc(-c2ccc(-c3cc4sc(-c5ccc6cc7ccccc7cc6c5)cc4s3)s2)c1", + "molecularWeight": 480.7040000000001, "SO_mean": 12.95419962, "SO_stdev": 0, "T80_mean": 11.85138867, @@ -20487,9 +20487,9 @@ }, "2:3:46": { "key": "2:3:46", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C38H26S4Si", + "smiles": "c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3cc4sc(-c5ccc(-c6cccs6)s5)cc4s3)c2)cc1", + "molecularWeight": 638.9800000000002, "SO_mean": 9.654870735, "SO_stdev": 0, "T80_mean": 35.21327075, @@ -20497,9 +20497,9 @@ }, "2:3:47": { "key": "2:3:47", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C18H10OS4", + "smiles": "c1coc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)c1", + "molecularWeight": 370.545, "SO_mean": 9.535215618, "SO_stdev": 0, "T80_mean": 21.51744918, @@ -20507,9 +20507,9 @@ }, "2:3:48": { "key": "2:3:48", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C19H13N3S4", + "smiles": "Nc1cnc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)cc1N", + "molecularWeight": 411.6020000000001, "SO_mean": 10.28797445, "SO_stdev": 0, "T80_mean": 5.140258607, @@ -20517,9 +20517,9 @@ }, "2:3:49": { "key": "2:3:49", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C25H22N2O2S5", + "smiles": "CN1CCN(S(=O)(=O)c2ccc(-c3cc4sc(-c5ccc(-c6cccs6)s5)cc4s3)cc2)CC1", + "molecularWeight": 542.798, "SO_mean": 10.49384303, "SO_stdev": 0, "T80_mean": 29.09737335, @@ -20527,9 +20527,9 @@ }, "2:3:50": { "key": "2:3:50", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C19H13N3S4", + "smiles": "Cc1nc(N)ncc1-c1cc2sc(-c3ccc(-c4cccs4)s3)cc2s1", + "molecularWeight": 411.60200000000003, "SO_mean": 8.252542844, "SO_stdev": 0, "T80_mean": 19.21566651, @@ -20537,9 +20537,9 @@ }, "2:3:51": { "key": "2:3:51", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C21H10F4OS4", + "smiles": "Fc1cc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)ccc1OC(F)(F)F", + "molecularWeight": 482.5700000000001, "SO_mean": 8.824935131, "SO_stdev": 0, "T80_mean": 24.72777194, @@ -20547,9 +20547,9 @@ }, "2:3:52": { "key": "2:3:52", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C27H17FO2S4", + "smiles": "Oc1c(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)ccc(OCc2ccccc2)c1F", + "molecularWeight": 520.6970000000002, "SO_mean": 9.768752989, "SO_stdev": 0, "T80_mean": 21.45149567, @@ -20557,9 +20557,9 @@ }, "2:3:53": { "key": "2:3:53", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C23H17NO2S5", + "smiles": "O=S(=O)(c1cccc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)c1)N1CCC1", + "molecularWeight": 499.7290000000002, "SO_mean": 9.379075564, "SO_stdev": 0, "T80_mean": 9.597797575, @@ -20567,9 +20567,9 @@ }, "2:3:54": { "key": "2:3:54", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C24H17N3OS4", + "smiles": "NCc1nc(Cc2ccccc2-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)no1", + "molecularWeight": 491.6880000000001, "SO_mean": 7.215658509, "SO_stdev": 0, "T80_mean": 20.8257928, @@ -20577,9 +20577,9 @@ }, "2:3:55": { "key": "2:3:55", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C22H10F3NS4", + "smiles": "N#Cc1ccc(C(F)(F)F)cc1-c1cc2sc(-c3ccc(-c4cccs4)s3)cc2s1", + "molecularWeight": 473.5910000000001, "SO_mean": 8.409786756, "SO_stdev": 0, "T80_mean": 13.0153274, @@ -20587,9 +20587,9 @@ }, "2:3:56": { "key": "2:3:56", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C21H12N2S4", + "smiles": "N#Cc1cc(N)ccc1-c1cc2sc(-c3ccc(-c4cccs4)s3)cc2s1", + "molecularWeight": 420.6090000000001, "SO_mean": 9.974014405, "SO_stdev": 0, "T80_mean": 1.426476935, @@ -20597,9 +20597,9 @@ }, "2:3:57": { "key": "2:3:57", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C21H10F3NO2S4", + "smiles": "O=[N+]([O-])c1cc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)cc(C(F)(F)F)c1", + "molecularWeight": 493.57800000000003, "SO_mean": 9.372914755, "SO_stdev": 0, "T80_mean": 13.75239496, @@ -20607,9 +20607,9 @@ }, "2:3:58": { "key": "2:3:58", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C23H12N2O2S4", + "smiles": "O=[N+]([O-])c1ccc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)c2cccnc12", + "molecularWeight": 476.6290000000001, "SO_mean": 9.082923703, "SO_stdev": 0, "T80_mean": 4.198231674, @@ -20617,9 +20617,9 @@ }, "2:3:59": { "key": "2:3:59", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C23H18O2S5", + "smiles": "CCCS(=O)(=O)c1cccc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)c1", + "molecularWeight": 486.73000000000013, "SO_mean": 9.582007145, "SO_stdev": 0, "T80_mean": 8.234854469, @@ -20627,9 +20627,9 @@ }, "2:3:60": { "key": "2:3:60", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C19H7F4NS4", + "smiles": "Fc1nc(F)c(F)c(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)c1F", + "molecularWeight": 453.5320000000001, "SO_mean": 9.127319016, "SO_stdev": 0, "T80_mean": 10.43892525, @@ -20637,9 +20637,9 @@ }, "2:3:61": { "key": "2:3:61", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C22H16N2O2S4", + "smiles": "COC(=O)c1cc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)cc(N)c1N", + "molecularWeight": 468.65000000000015, "SO_mean": 10.6717136, "SO_stdev": 0, "T80_mean": -6.866157412, @@ -20647,9 +20647,9 @@ }, "2:3:62": { "key": "2:3:62", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C28H27N3O4S4", + "smiles": "CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)cn1", + "molecularWeight": 597.8090000000001, "SO_mean": 9.737176346, "SO_stdev": 0, "T80_mean": 4.261349532, @@ -20657,9 +20657,9 @@ }, "2:3:63": { "key": "2:3:63", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C28H16FNS4", + "smiles": "Fc1ccccc1-c1cc2cc(-c3cc4sc(-c5ccc(-c6cccs6)s5)cc4s3)ccc2[nH]1", + "molecularWeight": 513.7090000000002, "SO_mean": 11.56589019, "SO_stdev": 0, "T80_mean": 12.22353152, @@ -20667,9 +20667,9 @@ }, "2:3:64": { "key": "2:3:64", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C30H26OS4", + "smiles": "Oc1ccc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)cc1C12CC3CC(CC(C3)C1)C2", + "molecularWeight": 530.8050000000002, "SO_mean": 9.324653323, "SO_stdev": 0, "T80_mean": 6.936954653, @@ -20677,9 +20677,9 @@ }, "2:3:65": { "key": "2:3:65", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C24H14N2OS4", + "smiles": "c1cncc(Oc2ccc(-c3cc4sc(-c5ccc(-c6cccs6)s5)cc4s3)cn2)c1", + "molecularWeight": 474.6570000000001, "SO_mean": 9.564600289, "SO_stdev": 0, "T80_mean": 19.27746511, @@ -20687,9 +20687,9 @@ }, "2:3:66": { "key": "2:3:66", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C23H13FO2S4", + "smiles": "O=C(O)C=Cc1ccc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)c(F)c1", + "molecularWeight": 468.6210000000001, "SO_mean": 12.41451658, "SO_stdev": 0, "T80_mean": 1.960372714, @@ -20697,9 +20697,9 @@ }, "2:3:67": { "key": "2:3:67", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C25H23NO2S5", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)c1", + "molecularWeight": 529.7990000000001, "SO_mean": 8.615448231, "SO_stdev": 0, "T80_mean": 4.294416587, @@ -20707,9 +20707,9 @@ }, "2:3:68": { "key": "2:3:68", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C27H14F3NO3S4", + "smiles": "O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)cc1", + "molecularWeight": 585.6750000000002, "SO_mean": 10.39056753, "SO_stdev": 0, "T80_mean": 8.837242635, @@ -20717,9 +20717,9 @@ }, "2:3:69": { "key": "2:3:69", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C18H8N2S5", + "smiles": "N#Cc1csc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)n1", + "molecularWeight": 412.61100000000005, "SO_mean": 9.891738248, "SO_stdev": 0, "T80_mean": 8.150399992, @@ -20727,9 +20727,9 @@ }, "2:3:70": { "key": "2:3:70", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C27H25NO2S4", + "smiles": "CC(NC(=O)OC(C)(C)C)c1ccc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)cc1", + "molecularWeight": 523.7700000000002, "SO_mean": 9.507180769, "SO_stdev": 0, "T80_mean": 16.55327254, @@ -20737,9 +20737,9 @@ }, "2:3:71": { "key": "2:3:71", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C27H21NO2S4", + "smiles": "CC(C)(C)OC(=O)n1ccc2ccc(-c3cc4sc(-c5ccc(-c6cccs6)s5)cc4s3)cc21", + "molecularWeight": 519.7380000000002, "SO_mean": 10.35194624, "SO_stdev": 0, "T80_mean": 11.16459474, @@ -20747,9 +20747,9 @@ }, "2:3:72": { "key": "2:3:72", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C25H15NO2S5", + "smiles": "O=C(O)c1csc(Cc2ccccc2-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)n1", + "molecularWeight": 521.7350000000001, "SO_mean": 6.09488823, "SO_stdev": 0, "T80_mean": 13.54208764, @@ -20757,9 +20757,9 @@ }, "2:3:73": { "key": "2:3:73", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C26H26S5", + "smiles": "CCCCCCCCc1ccsc1-c1cc2sc(-c3ccc(-c4cccs4)s3)cc2s1", + "molecularWeight": 498.8290000000002, "SO_mean": 6.388934941, "SO_stdev": 0, "T80_mean": 5.228822651, @@ -20767,9 +20767,9 @@ }, "2:3:74": { "key": "2:3:74", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C32H29NO4S4", + "smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(-c3cc4sc(-c5ccc(-c6cccs6)s5)cc4s3)ccc1O2", + "molecularWeight": 619.8550000000001, "SO_mean": 10.11779778, "SO_stdev": 0, "T80_mean": 7.337954084, @@ -20777,9 +20777,9 @@ }, "2:3:75": { "key": "2:3:75", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C23H19NO3S5", + "smiles": "CCNS(=O)(=O)c1cc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)ccc1OC", + "molecularWeight": 517.7440000000001, "SO_mean": 10.00693479, "SO_stdev": 0, "T80_mean": 9.880192749, @@ -20787,9 +20787,9 @@ }, "2:3:76": { "key": "2:3:76", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C25H22S5", + "smiles": "CCCCSCc1ccccc1-c1cc2sc(-c3ccc(-c4cccs4)s3)cc2s1", + "molecularWeight": 482.7860000000002, "SO_mean": 7.345906092, "SO_stdev": 0, "T80_mean": 17.68273507, @@ -20797,9 +20797,9 @@ }, "2:3:77": { "key": "2:3:77", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C33H24N2O3S4", + "smiles": "Cc1noc(-c2ccc(-c3cc4sc(-c5ccc(-c6cccs6)s5)cc4s3)cc2)c1NC(=O)OC(C)c1ccccc1", + "molecularWeight": 624.8340000000001, "SO_mean": 12.20149808, "SO_stdev": 0, "T80_mean": 17.50895008, @@ -20807,9 +20807,9 @@ }, "2:3:78": { "key": "2:3:78", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C17H11N3S4", + "smiles": "Nc1cc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)[nH]n1", + "molecularWeight": 385.564, "SO_mean": 8.49050187, "SO_stdev": 0, "T80_mean": 13.03637855, @@ -20817,9 +20817,9 @@ }, "2:3:79": { "key": "2:3:79", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C38H42S4", + "smiles": "c1csc(-c2ccc(-c3cc4sc(-c5c(C6CCCCC6)cc(C6CCCCC6)cc5C5CCCCC5)cc4s3)s2)c1", + "molecularWeight": 627.0220000000005, "SO_mean": 7.057636114, "SO_stdev": 0, "T80_mean": 20.60623258, @@ -20827,9 +20827,9 @@ }, "2:3:80": { "key": "2:3:80", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C25H22N2O2S5", + "smiles": "CC(C)(C)OC(=O)N1CCc2nc(-c3cc4sc(-c5ccc(-c6cccs6)s5)cc4s3)sc2C1", + "molecularWeight": 542.798, "SO_mean": 10.63502896, "SO_stdev": 0, "T80_mean": 15.47640537, @@ -20837,9 +20837,9 @@ }, "2:3:81": { "key": "2:3:81", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C20H12O2S4", + "smiles": "Oc1ccc(O)c(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)c1", + "molecularWeight": 412.58200000000005, "SO_mean": 9.803511577, "SO_stdev": 0, "T80_mean": 10.58958346, @@ -20847,9 +20847,9 @@ }, "2:3:82": { "key": "2:3:82", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C28H23FN2S4", + "smiles": "Cc1nc2cc(-c3cc4sc(-c5ccc(-c6cccs6)s5)cc4s3)c(F)cc2n1C1CCCCC1", + "molecularWeight": 534.772, "SO_mean": 10.41146421, "SO_stdev": 0, "T80_mean": 19.61359688, @@ -20857,9 +20857,9 @@ }, "2:3:83": { "key": "2:3:83", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C32H21NS4", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(-c3cc4sc(-c5ccc(-c6cccs6)s5)cc4s3)cc2)cc1", + "molecularWeight": 547.7950000000002, "SO_mean": 12.58365979, "SO_stdev": 0, "T80_mean": 11.08635938, @@ -20867,9 +20867,9 @@ }, "2:3:84": { "key": "2:3:84", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C26H23NO2S4", + "smiles": "Cc1ccc(NC(=O)OC(C)(C)C)cc1-c1cc2sc(-c3ccc(-c4cccs4)s3)cc2s1", + "molecularWeight": 509.74300000000017, "SO_mean": 8.280953088, "SO_stdev": 0, "T80_mean": 15.53983916, @@ -20877,9 +20877,9 @@ }, "2:3:85": { "key": "2:3:85", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C26H21NO3S4", + "smiles": "COC(=O)c1ccc(N2CCOCC2)c(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)c1", + "molecularWeight": 523.7260000000001, "SO_mean": 8.160557458, "SO_stdev": 0, "T80_mean": 14.71004322, @@ -20887,9 +20887,9 @@ }, "2:3:86": { "key": "2:3:86", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C24H18O3S4", + "smiles": "CCOC(=O)COc1ccccc1-c1cc2sc(-c3ccc(-c4cccs4)s3)cc2s1", + "molecularWeight": 482.6730000000002, "SO_mean": 9.513534801, "SO_stdev": 0, "T80_mean": 11.61674643, @@ -20897,9 +20897,9 @@ }, "2:3:87": { "key": "2:3:87", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C23H16S4", + "smiles": "C=CCc1ccc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)cc1", + "molecularWeight": 420.649, "SO_mean": 9.615811036, "SO_stdev": 0, "T80_mean": 33.69660346, @@ -20907,9 +20907,9 @@ }, "2:3:88": { "key": "2:3:88", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C25H19NOS4", + "smiles": "O=Cc1c(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)cccc1N1CCCC1", + "molecularWeight": 477.70100000000025, "SO_mean": 9.538558475, "SO_stdev": 0, "T80_mean": -3.520445261, @@ -20917,9 +20917,9 @@ }, "2:3:89": { "key": "2:3:89", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C29H30S4", + "smiles": "CCCCCCCCCc1ccc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)cc1", + "molecularWeight": 506.82700000000017, "SO_mean": 8.858390709, "SO_stdev": 0, "T80_mean": 15.27342874, @@ -20927,9 +20927,9 @@ }, "2:3:90": { "key": "2:3:90", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C24H18O3S4", + "smiles": "CCOc1c(OC)cc(C=O)cc1-c1cc2sc(-c3ccc(-c4cccs4)s3)cc2s1", + "molecularWeight": 482.6730000000002, "SO_mean": 9.031639036, "SO_stdev": 0, "T80_mean": 15.40347566, @@ -20937,9 +20937,9 @@ }, "2:3:91": { "key": "2:3:91", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C34H32S4", + "smiles": "CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)cc1", + "molecularWeight": 568.8980000000001, "SO_mean": 6.381483464, "SO_stdev": 0, "T80_mean": 19.37980116, @@ -20947,9 +20947,9 @@ }, "2:3:92": { "key": "2:3:92", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C26H22O3S4", + "smiles": "COC(=O)c1cc(OCC(C)C)cc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)c1", + "molecularWeight": 510.72700000000015, "SO_mean": 9.073833234, "SO_stdev": 0, "T80_mean": 7.147162803, @@ -20957,9 +20957,9 @@ }, "2:3:93": { "key": "2:3:93", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C27H17FOS4", + "smiles": "OC(c1ccc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)cc1)c1cccc(F)c1", + "molecularWeight": 504.6980000000001, "SO_mean": 9.796760617, "SO_stdev": 0, "T80_mean": 28.04311828, @@ -20967,9 +20967,9 @@ }, "2:3:94": { "key": "2:3:94", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C27H26N2O4S5", + "smiles": "CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)cc1", + "molecularWeight": 602.8500000000001, "SO_mean": 10.26998296, "SO_stdev": 0, "T80_mean": 22.591521, @@ -20977,9 +20977,9 @@ }, "2:3:95": { "key": "2:3:95", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C28H17F3OS4", + "smiles": "FC(F)(F)c1ccc(OCc2ccccc2)c(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)c1", + "molecularWeight": 554.7050000000002, "SO_mean": 8.106216386, "SO_stdev": 0, "T80_mean": 20.5895933, @@ -20987,9 +20987,9 @@ }, "2:3:96": { "key": "2:3:96", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C28H14O2S4", + "smiles": "O=C1c2ccccc2C(=O)c2cc(-c3cc4sc(-c5ccc(-c6cccs6)s5)cc4s3)ccc21", + "molecularWeight": 510.68600000000015, "SO_mean": 11.81971272, "SO_stdev": 0, "T80_mean": -3.451030749, @@ -20997,9 +20997,9 @@ }, "2:3:97": { "key": "2:3:97", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C26H24N2O3S4", + "smiles": "CCCNc1cc(OCCC)c(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)cc1[N+](=O)[O-]", + "molecularWeight": 540.7570000000002, "SO_mean": 11.19418972, "SO_stdev": 0, "T80_mean": 15.80581827, @@ -21007,9 +21007,9 @@ }, "2:3:98": { "key": "2:3:98", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C21H13NOS4", + "smiles": "NC(=O)c1ccc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)cc1", + "molecularWeight": 423.60900000000004, "SO_mean": 10.10999834, "SO_stdev": 0, "T80_mean": 28.85426864, @@ -21017,9 +21017,9 @@ }, "2:3:99": { "key": "2:3:99", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C23H16O3S4", + "smiles": "COc1cc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)ccc1CC(=O)O", + "molecularWeight": 468.6460000000002, "SO_mean": 9.697140595, "SO_stdev": 0, "T80_mean": 27.18336547, @@ -21027,9 +21027,9 @@ }, "2:3:100": { "key": "2:3:100", - "chemicalFormula": "C12H7S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1", - "molecularWeight": 247.4, + "chemicalFormula": "C39H22OS4", + "smiles": "c1csc(-c2ccc(-c3cc4sc(-c5ccc6c(c5)C5(c7ccccc7Oc7ccccc75)c5ccccc5-6)cc4s3)s2)c1", + "molecularWeight": 634.8720000000002, "SO_mean": 11.70767715, "SO_stdev": 0, "T80_mean": 26.64137312, @@ -21037,9 +21037,9 @@ }, "2:4:0": { "key": "2:4:0", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C16H10S4", + "smiles": "c1csc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1", + "molecularWeight": 330.524, "SO_mean": 10.713686856290002, "SO_stdev": 1.2463854448002423, "T80_mean": 18.83058283451, @@ -21047,9 +21047,9 @@ }, "2:4:1": { "key": "2:4:1", - "chemicalFormula": "C32H36OS3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 532.9, + "chemicalFormula": "C26H22N2O3S4", + "smiles": "CC(C)COc1cc(N)c([N+](=O)[O-])cc1-c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1", + "molecularWeight": 538.7410000000002, "SO_mean": 12.1037286, "SO_stdev": 0, "T80_mean": 3.929723762, @@ -21057,9 +21057,9 @@ }, "2:4:2": { "key": "2:4:2", - "chemicalFormula": "C27H25N3OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 471.7, + "chemicalFormula": "C32H36S5", + "smiles": "CCCCCCCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1", + "molecularWeight": 580.9750000000001, "SO_mean": 8.463192375, "SO_stdev": 0, "T80_mean": 24.37789187, @@ -21067,9 +21067,9 @@ }, "2:4:3": { "key": "2:4:3", - "chemicalFormula": "C31H27NO4S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 541.7, + "chemicalFormula": "C26H20FNOS4", + "smiles": "CCCNC(=O)c1cc(F)ccc1-c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1", + "molecularWeight": 509.71800000000013, "SO_mean": 8.212686752, "SO_stdev": 0, "T80_mean": 40.81180651, @@ -21077,9 +21077,9 @@ }, "2:4:4": { "key": "2:4:4", - "chemicalFormula": "C27H19NO3S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 469.59999999999997, + "chemicalFormula": "C22H13FS4", + "smiles": "Fc1cccc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)c1", + "molecularWeight": 424.612, "SO_mean": 10.7682719, "SO_stdev": 0, "T80_mean": 25.22677066, @@ -21087,9 +21087,9 @@ }, "2:4:5": { "key": "2:4:5", - "chemicalFormula": "C40H24OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 584.8, + "chemicalFormula": "C21H17N3O2S5", + "smiles": "CN(C)S(=O)(=O)n1cnc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)c1", + "molecularWeight": 503.7210000000002, "SO_mean": 10.34066548, "SO_stdev": 0, "T80_mean": 31.41644803, @@ -21097,9 +21097,9 @@ }, "2:4:6": { "key": "2:4:6", - "chemicalFormula": "C36H26O3S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 570.8, + "chemicalFormula": "C28H17NO3S4", + "smiles": "O=[N+]([O-])c1ccc(Oc2ccccc2-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)cc1", + "molecularWeight": 543.7160000000001, "SO_mean": 9.774605374, "SO_stdev": 0, "T80_mean": 38.13725536, @@ -21107,9 +21107,9 @@ }, "2:4:7": { "key": "2:4:7", - "chemicalFormula": "C27H19NO2S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 485.7, + "chemicalFormula": "C27H25N3S4", + "smiles": "Cc1cc(N2CCN(C)CC2)ncc1-c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1", + "molecularWeight": 519.7860000000002, "SO_mean": 11.44112757, "SO_stdev": 0, "T80_mean": 12.46530166, @@ -21117,9 +21117,9 @@ }, "2:4:8": { "key": "2:4:8", - "chemicalFormula": "C28H23NO3S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 497.7, + "chemicalFormula": "C24H16N2O4S4", + "smiles": "COC(=O)c1cc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)c(N)c([N+](=O)[O-])c1", + "molecularWeight": 524.6700000000002, "SO_mean": 10.74258695, "SO_stdev": 0, "T80_mean": -1.164906493, @@ -21127,9 +21127,9 @@ }, "2:4:9": { "key": "2:4:9", - "chemicalFormula": "C34H31NO5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 597.8, + "chemicalFormula": "C34H23FS5", + "smiles": "Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)cc1Cc1ccc(-c2ccc(F)cc2)s1", + "molecularWeight": 610.8910000000003, "SO_mean": 10.99857784, "SO_stdev": 0, "T80_mean": 49.01875524, @@ -21137,9 +21137,9 @@ }, "2:4:10": { "key": "2:4:10", - "chemicalFormula": "C36H34OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 546.8, + "chemicalFormula": "C23H12N2O6S4", + "smiles": "O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1", + "molecularWeight": 540.6250000000001, "SO_mean": 9.548463574, "SO_stdev": 0, "T80_mean": 3.251225625, @@ -21147,9 +21147,9 @@ }, "2:4:11": { "key": "2:4:11", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C25H15NS6", + "smiles": "S=c1[nH]c(-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)s3)cc2)cs1", + "molecularWeight": 521.8040000000001, "SO_mean": 13.27456268, "SO_stdev": 0, "T80_mean": 24.93131634, @@ -21157,9 +21157,9 @@ }, "2:4:12": { "key": "2:4:12", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C36H26O2S4", + "smiles": "c1ccc(COc2cc(OCc3ccccc3)cc(-c3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)s3)c2)cc1", + "molecularWeight": 618.8700000000002, "SO_mean": 10.23619494, "SO_stdev": 0, "T80_mean": 12.68774623, @@ -21167,9 +21167,9 @@ }, "2:4:13": { "key": "2:4:13", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C24H14N2OS4", + "smiles": "O=c1[nH]cnc2cc(-c3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)s3)ccc12", + "molecularWeight": 474.6570000000001, "SO_mean": 11.4305762, "SO_stdev": 0, "T80_mean": 4.946273071, @@ -21177,9 +21177,9 @@ }, "2:4:14": { "key": "2:4:14", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C25H18O3S4", + "smiles": "COC(=O)c1ccc(OC)c(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)c1", + "molecularWeight": 494.6840000000001, "SO_mean": 10.63133927, "SO_stdev": 0, "T80_mean": 20.58533351, @@ -21187,9 +21187,9 @@ }, "2:4:15": { "key": "2:4:15", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C28H21NO2S4", + "smiles": "CCOC(=O)Cn1ccc2cc(-c3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)s3)ccc21", + "molecularWeight": 531.7490000000001, "SO_mean": 10.74126876, "SO_stdev": 0, "T80_mean": 7.955735008, @@ -21197,9 +21197,9 @@ }, "2:4:16": { "key": "2:4:16", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C25H20S4", + "smiles": "Cc1cc(C)c(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)cc1C", + "molecularWeight": 448.7030000000001, "SO_mean": 9.806867145, "SO_stdev": 0, "T80_mean": 22.14686493, @@ -21207,9 +21207,9 @@ }, "2:4:17": { "key": "2:4:17", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C30H17NO5S5", + "smiles": "Nc1c(S(=O)(=O)O)cc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)c2c1C(=O)c1ccccc1C2=O", + "molecularWeight": 631.8030000000001, "SO_mean": 9.48843936, "SO_stdev": 0, "T80_mean": 23.09077479, @@ -21217,9 +21217,9 @@ }, "2:4:18": { "key": "2:4:18", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C31H27NO3S4", + "smiles": "CC(C)(C)OC(=O)CN1C(=O)CCc2cc(-c3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)s3)ccc21", + "molecularWeight": 589.8290000000001, "SO_mean": 11.48180779, "SO_stdev": 0, "T80_mean": 23.45175817, @@ -21227,9 +21227,9 @@ }, "2:4:19": { "key": "2:4:19", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C24H20N2O2S6", + "smiles": "O=S(=O)(c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)s1)N1CCNCC1", + "molecularWeight": 560.838, "SO_mean": 11.29567316, "SO_stdev": 0, "T80_mean": 13.00173264, @@ -21237,9 +21237,9 @@ }, "2:4:20": { "key": "2:4:20", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C29H24N2O3S4", + "smiles": "O=C(NC1CCCCC1)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)c([N+](=O)[O-])c1", + "molecularWeight": 576.7900000000002, "SO_mean": 9.966837922, "SO_stdev": 0, "T80_mean": 19.27219186, @@ -21247,9 +21247,9 @@ }, "2:4:21": { "key": "2:4:21", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C38H33FN4O2S4", + "smiles": "COc1cc2c(Nc3ccc(-c4ccc(-c5ccc(-c6ccc(-c7cccs7)s6)s5)s4)cc3F)ncnc2cc1OCC1CCN(C)CC1", + "molecularWeight": 724.9739999999996, "SO_mean": 14.76193812, "SO_stdev": 0, "T80_mean": 17.44418112, @@ -21257,9 +21257,9 @@ }, "2:4:22": { "key": "2:4:22", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C30H22N2O3S4", + "smiles": "COc1ccc(CNc2ccc([N+](=O)[O-])cc2-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)cc1", + "molecularWeight": 586.7850000000002, "SO_mean": 10.67418011, "SO_stdev": 0, "T80_mean": -4.100690714, @@ -21267,9 +21267,9 @@ }, "2:4:23": { "key": "2:4:23", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C27H19NO2S4", + "smiles": "CCOC(=O)c1[nH]c2ccccc2c1-c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1", + "molecularWeight": 517.7220000000001, "SO_mean": 10.55473945, "SO_stdev": 0, "T80_mean": 2.539012903, @@ -21277,9 +21277,9 @@ }, "2:4:24": { "key": "2:4:24", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C29H18FNOS4", + "smiles": "O=C(Nc1ccccc1)c1cc(F)ccc1-c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1", + "molecularWeight": 543.7350000000001, "SO_mean": 8.716696914, "SO_stdev": 0, "T80_mean": 38.42885144, @@ -21287,9 +21287,9 @@ }, "2:4:25": { "key": "2:4:25", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C27H19NOS5", + "smiles": "COc1ccc(-c2csc(C)n2)cc1-c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1", + "molecularWeight": 533.7900000000001, "SO_mean": 8.541000986, "SO_stdev": 0, "T80_mean": 34.01098547, @@ -21297,9 +21297,9 @@ }, "2:4:26": { "key": "2:4:26", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C30H17N3O3S4", + "smiles": "O=[N+]([O-])c1cccc(-c2nc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7cccs7)s6)s5)s4)cc3)no2)c1", + "molecularWeight": 595.7520000000001, "SO_mean": 12.72641648, "SO_stdev": 0, "T80_mean": 8.115712765, @@ -21307,9 +21307,9 @@ }, "2:4:27": { "key": "2:4:27", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C40H24S4", + "smiles": "c1csc(-c2ccc(-c3ccc(-c4ccc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)s4)s3)s2)c1", + "molecularWeight": 632.9000000000002, "SO_mean": 10.94369097, "SO_stdev": 0, "T80_mean": 11.12535713, @@ -21317,9 +21317,9 @@ }, "2:4:28": { "key": "2:4:28", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C31H19NO2S4", + "smiles": "Cc1cc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)c2c(c1N)C(=O)c1ccccc1C2=O", + "molecularWeight": 565.7660000000002, "SO_mean": 10.42987522, "SO_stdev": 0, "T80_mean": 10.43396001, @@ -21327,9 +21327,9 @@ }, "2:4:29": { "key": "2:4:29", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C21H14S5", + "smiles": "Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)s1", + "molecularWeight": 426.67800000000005, "SO_mean": 11.00954207, "SO_stdev": 0, "T80_mean": 23.43220375, @@ -21337,9 +21337,9 @@ }, "2:4:30": { "key": "2:4:30", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C31H24O2S4", + "smiles": "c1ccc(COCCOc2ccccc2-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)cc1", + "molecularWeight": 556.7990000000002, "SO_mean": 10.48724919, "SO_stdev": 0, "T80_mean": 20.50435179, @@ -21347,9 +21347,9 @@ }, "2:4:31": { "key": "2:4:31", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C38H26N2S4", + "smiles": "c1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(-c3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)s3)c2)cc1", + "molecularWeight": 638.9080000000002, "SO_mean": 9.119590648, "SO_stdev": 0, "T80_mean": 38.63476954, @@ -21357,9 +21357,9 @@ }, "2:4:32": { "key": "2:4:32", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C25H16N2S4", + "smiles": "Nc1ccc2cccc(-c3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)s3)c2n1", + "molecularWeight": 472.6850000000001, "SO_mean": 10.8649948, "SO_stdev": 0, "T80_mean": 16.65486541, @@ -21367,9 +21367,9 @@ }, "2:4:33": { "key": "2:4:33", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C30H27NO4S4", + "smiles": "CC(C)(C)OC(=O)NC(Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)cc1)C(=O)O", + "molecularWeight": 593.8170000000001, "SO_mean": 10.57000483, "SO_stdev": 0, "T80_mean": 35.54310823, @@ -21377,9 +21377,9 @@ }, "2:4:34": { "key": "2:4:34", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C36H22S4", + "smiles": "c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)s3)c3ccccc23)cc1", + "molecularWeight": 582.8400000000001, "SO_mean": 11.22200227, "SO_stdev": 0, "T80_mean": 7.84207992, @@ -21387,9 +21387,9 @@ }, "2:4:35": { "key": "2:4:35", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C28H18O2S5", + "smiles": "O=S(=O)(c1ccccc1)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)cc1", + "molecularWeight": 546.7850000000001, "SO_mean": 11.81711242, "SO_stdev": 0, "T80_mean": 32.49362778, @@ -21397,9 +21397,9 @@ }, "2:4:36": { "key": "2:4:36", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C27H22F3NO3S5", + "smiles": "CCN(CC)S(=O)(=O)c1ccc(OC(F)(F)F)cc1-c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1", + "molecularWeight": 625.8060000000003, "SO_mean": 8.528631952, "SO_stdev": 0, "T80_mean": 24.86767134, @@ -21407,9 +21407,9 @@ }, "2:4:37": { "key": "2:4:37", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C24H15FO3S4", + "smiles": "O=C(O)COc1cc(F)ccc1-c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1", + "molecularWeight": 498.64700000000016, "SO_mean": 9.386068534, "SO_stdev": 0, "T80_mean": 37.22699213, @@ -21417,9 +21417,9 @@ }, "2:4:38": { "key": "2:4:38", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C30H25NO3S4", + "smiles": "COc1ccc2c(c1)c(-c1ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s1)cn2C(=O)OC(C)(C)C", + "molecularWeight": 575.802, "SO_mean": 10.634426, "SO_stdev": 0, "T80_mean": -0.843539939, @@ -21427,9 +21427,9 @@ }, "2:4:39": { "key": "2:4:39", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C23H13FN2S4", + "smiles": "N#Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)c(F)c1N", + "molecularWeight": 464.63700000000006, "SO_mean": 11.39784598, "SO_stdev": 0, "T80_mean": 6.195451096, @@ -21437,9 +21437,9 @@ }, "2:4:40": { "key": "2:4:40", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C26H16S4", + "smiles": "c1csc(-c2ccc(-c3ccc(-c4ccc(-c5ccc6ccccc6c5)s4)s3)s2)c1", + "molecularWeight": 456.6820000000001, "SO_mean": 12.07673105, "SO_stdev": 0, "T80_mean": 19.77273697, @@ -21447,9 +21447,9 @@ }, "2:4:41": { "key": "2:4:41", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C22H15N3O2S4", + "smiles": "COC(=O)c1nc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)cnc1N", + "molecularWeight": 481.6490000000001, "SO_mean": 12.22383809, "SO_stdev": 0, "T80_mean": 31.46575622, @@ -21457,9 +21457,9 @@ }, "2:4:42": { "key": "2:4:42", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C26H20N2O2S4", + "smiles": "O=[N+]([O-])c1ccc(N2CCCC2)c(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)c1", + "molecularWeight": 520.7260000000001, "SO_mean": 10.41705127, "SO_stdev": 0, "T80_mean": 9.308910422, @@ -21467,9 +21467,9 @@ }, "2:4:43": { "key": "2:4:43", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C24H18N2S5", + "smiles": "CNC(=S)Nc1ccccc1-c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1", + "molecularWeight": 494.7570000000001, "SO_mean": 8.960226496, "SO_stdev": 0, "T80_mean": 22.08904209, @@ -21477,9 +21477,9 @@ }, "2:4:44": { "key": "2:4:44", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C22H14N4S4", + "smiles": "Cc1cc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)c2nnnn2c1", + "molecularWeight": 462.65000000000003, "SO_mean": 11.20602193, "SO_stdev": 0, "T80_mean": 8.95322661, @@ -21487,9 +21487,9 @@ }, "2:4:45": { "key": "2:4:45", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C30H18S4", + "smiles": "c1csc(-c2ccc(-c3ccc(-c4ccc(-c5ccc6cc7ccccc7cc6c5)s4)s3)s2)c1", + "molecularWeight": 506.74200000000013, "SO_mean": 14.11213931, "SO_stdev": 0, "T80_mean": 3.328931635, @@ -21497,9 +21497,9 @@ }, "2:4:46": { "key": "2:4:46", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C40H28S4Si", + "smiles": "c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)s3)c2)cc1", + "molecularWeight": 665.0180000000003, "SO_mean": 11.27132195, "SO_stdev": 0, "T80_mean": 38.11087373, @@ -21507,9 +21507,9 @@ }, "2:4:47": { "key": "2:4:47", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C20H12OS4", + "smiles": "c1coc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)c1", + "molecularWeight": 396.583, "SO_mean": 10.79815946, "SO_stdev": 0, "T80_mean": 22.50696664, @@ -21517,9 +21517,9 @@ }, "2:4:48": { "key": "2:4:48", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C21H15N3S4", + "smiles": "Nc1cnc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)cc1N", + "molecularWeight": 437.64000000000004, "SO_mean": 11.17009862, "SO_stdev": 0, "T80_mean": 9.939140731, @@ -21527,9 +21527,9 @@ }, "2:4:49": { "key": "2:4:49", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C27H24N2O2S5", + "smiles": "CN1CCN(S(=O)(=O)c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)s3)cc2)CC1", + "molecularWeight": 568.836, "SO_mean": 11.51692582, "SO_stdev": 0, "T80_mean": 8.527240003, @@ -21537,9 +21537,9 @@ }, "2:4:50": { "key": "2:4:50", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C21H15N3S4", + "smiles": "Cc1nc(N)ncc1-c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1", + "molecularWeight": 437.6400000000001, "SO_mean": 10.02136433, "SO_stdev": 0, "T80_mean": 5.629891012, @@ -21547,9 +21547,9 @@ }, "2:4:51": { "key": "2:4:51", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C23H12F4OS4", + "smiles": "Fc1cc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)ccc1OC(F)(F)F", + "molecularWeight": 508.60800000000006, "SO_mean": 10.68987659, "SO_stdev": 0, "T80_mean": 32.6366998, @@ -21557,9 +21557,9 @@ }, "2:4:52": { "key": "2:4:52", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C29H19FO2S4", + "smiles": "Oc1c(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)ccc(OCc2ccccc2)c1F", + "molecularWeight": 546.7350000000002, "SO_mean": 11.38418022, "SO_stdev": 0, "T80_mean": 24.77291318, @@ -21567,9 +21567,9 @@ }, "2:4:53": { "key": "2:4:53", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C25H19NO2S5", + "smiles": "O=S(=O)(c1cccc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)c1)N1CCC1", + "molecularWeight": 525.7670000000002, "SO_mean": 10.60916565, "SO_stdev": 0, "T80_mean": 13.44509674, @@ -21577,9 +21577,9 @@ }, "2:4:54": { "key": "2:4:54", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C26H19N3OS4", + "smiles": "NCc1nc(Cc2ccccc2-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)no1", + "molecularWeight": 517.7260000000001, "SO_mean": 9.267265292, "SO_stdev": 0, "T80_mean": 47.75937099, @@ -21587,9 +21587,9 @@ }, "2:4:55": { "key": "2:4:55", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C24H12F3NS4", + "smiles": "N#Cc1ccc(C(F)(F)F)cc1-c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1", + "molecularWeight": 499.62900000000013, "SO_mean": 9.53021295, "SO_stdev": 0, "T80_mean": 7.332847263, @@ -21597,9 +21597,9 @@ }, "2:4:56": { "key": "2:4:56", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C23H14N2S4", + "smiles": "N#Cc1cc(N)ccc1-c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1", + "molecularWeight": 446.6470000000001, "SO_mean": 10.69861371, "SO_stdev": 0, "T80_mean": 4.995241718, @@ -21607,9 +21607,9 @@ }, "2:4:57": { "key": "2:4:57", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C23H12F3NO2S4", + "smiles": "O=[N+]([O-])c1cc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)cc(C(F)(F)F)c1", + "molecularWeight": 519.6160000000001, "SO_mean": 10.82847944, "SO_stdev": 0, "T80_mean": -0.665924377, @@ -21617,9 +21617,9 @@ }, "2:4:58": { "key": "2:4:58", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C25H14N2O2S4", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)c2cccnc12", + "molecularWeight": 502.6670000000001, "SO_mean": 9.901038217, "SO_stdev": 0, "T80_mean": -1.736880112, @@ -21627,9 +21627,9 @@ }, "2:4:59": { "key": "2:4:59", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C25H20O2S5", + "smiles": "CCCS(=O)(=O)c1cccc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)c1", + "molecularWeight": 512.7680000000001, "SO_mean": 10.52726556, "SO_stdev": 0, "T80_mean": 18.91133872, @@ -21637,9 +21637,9 @@ }, "2:4:60": { "key": "2:4:60", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C21H9F4NS4", + "smiles": "Fc1nc(F)c(F)c(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)c1F", + "molecularWeight": 479.5700000000001, "SO_mean": 10.47807665, "SO_stdev": 0, "T80_mean": -1.844976367, @@ -21647,9 +21647,9 @@ }, "2:4:61": { "key": "2:4:61", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C24H18N2O2S4", + "smiles": "COC(=O)c1cc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)cc(N)c1N", + "molecularWeight": 494.68800000000016, "SO_mean": 11.50280179, "SO_stdev": 0, "T80_mean": 11.28816908, @@ -21657,9 +21657,9 @@ }, "2:4:62": { "key": "2:4:62", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C30H29N3O4S4", + "smiles": "CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)cn1", + "molecularWeight": 623.8470000000002, "SO_mean": 11.21463655, "SO_stdev": 0, "T80_mean": 2.881027283, @@ -21667,9 +21667,9 @@ }, "2:4:63": { "key": "2:4:63", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C30H18FNS4", + "smiles": "Fc1ccccc1-c1cc2cc(-c3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)s3)ccc2[nH]1", + "molecularWeight": 539.7470000000001, "SO_mean": 13.02345681, "SO_stdev": 0, "T80_mean": 33.11869879, @@ -21677,9 +21677,9 @@ }, "2:4:64": { "key": "2:4:64", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C32H28OS4", + "smiles": "Oc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)cc1C12CC3CC(CC(C3)C1)C2", + "molecularWeight": 556.8430000000001, "SO_mean": 11.08876653, "SO_stdev": 0, "T80_mean": 12.88902085, @@ -21687,9 +21687,9 @@ }, "2:4:65": { "key": "2:4:65", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C26H16N2OS4", + "smiles": "c1cncc(Oc2ccc(-c3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)s3)cn2)c1", + "molecularWeight": 500.6950000000001, "SO_mean": 10.50781404, "SO_stdev": 0, "T80_mean": 31.50919292, @@ -21697,9 +21697,9 @@ }, "2:4:66": { "key": "2:4:66", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C25H15FO2S4", + "smiles": "O=C(O)C=Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)c(F)c1", + "molecularWeight": 494.6590000000001, "SO_mean": 12.70620865, "SO_stdev": 0, "T80_mean": 11.30643346, @@ -21707,9 +21707,9 @@ }, "2:4:67": { "key": "2:4:67", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C27H25NO2S5", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)c1", + "molecularWeight": 555.8370000000001, "SO_mean": 10.37106676, "SO_stdev": 0, "T80_mean": 13.32805775, @@ -21717,9 +21717,9 @@ }, "2:4:68": { "key": "2:4:68", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C29H16F3NO3S4", + "smiles": "O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)cc1", + "molecularWeight": 611.7130000000002, "SO_mean": 10.98161528, "SO_stdev": 0, "T80_mean": 17.15270327, @@ -21727,9 +21727,9 @@ }, "2:4:69": { "key": "2:4:69", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C20H10N2S5", + "smiles": "N#Cc1csc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)n1", + "molecularWeight": 438.64900000000006, "SO_mean": 10.83872374, "SO_stdev": 0, "T80_mean": 0.208512943, @@ -21737,9 +21737,9 @@ }, "2:4:70": { "key": "2:4:70", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C29H27NO2S4", + "smiles": "CC(NC(=O)OC(C)(C)C)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)cc1", + "molecularWeight": 549.8080000000001, "SO_mean": 10.57945901, "SO_stdev": 0, "T80_mean": 39.91489991, @@ -21747,9 +21747,9 @@ }, "2:4:71": { "key": "2:4:71", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C29H23NO2S4", + "smiles": "CC(C)(C)OC(=O)n1ccc2ccc(-c3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)s3)cc21", + "molecularWeight": 545.7760000000001, "SO_mean": 11.33605665, "SO_stdev": 0, "T80_mean": 25.49095751, @@ -21757,9 +21757,9 @@ }, "2:4:72": { "key": "2:4:72", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C27H17NO2S5", + "smiles": "O=C(O)c1csc(Cc2ccccc2-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)n1", + "molecularWeight": 547.7730000000001, "SO_mean": 8.031876976, "SO_stdev": 0, "T80_mean": 26.20710196, @@ -21767,9 +21767,9 @@ }, "2:4:73": { "key": "2:4:73", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C28H28S5", + "smiles": "CCCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1", + "molecularWeight": 524.8670000000002, "SO_mean": 9.389091535, "SO_stdev": 0, "T80_mean": 25.46327593, @@ -21777,9 +21777,9 @@ }, "2:4:74": { "key": "2:4:74", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C34H31NO4S4", + "smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(-c3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)s3)ccc1O2", + "molecularWeight": 645.8930000000001, "SO_mean": 10.67129589, "SO_stdev": 0, "T80_mean": 8.230086344, @@ -21787,9 +21787,9 @@ }, "2:4:75": { "key": "2:4:75", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C25H21NO3S5", + "smiles": "CCNS(=O)(=O)c1cc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)ccc1OC", + "molecularWeight": 543.7820000000002, "SO_mean": 9.474757213, "SO_stdev": 0, "T80_mean": 14.70868069, @@ -21797,9 +21797,9 @@ }, "2:4:76": { "key": "2:4:76", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C27H24S5", + "smiles": "CCCCSCc1ccccc1-c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1", + "molecularWeight": 508.8240000000001, "SO_mean": 9.437831224, "SO_stdev": 0, "T80_mean": 37.06567902, @@ -21807,9 +21807,9 @@ }, "2:4:77": { "key": "2:4:77", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C35H26N2O3S4", + "smiles": "Cc1noc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)s3)cc2)c1NC(=O)OC(C)c1ccccc1", + "molecularWeight": 650.8720000000001, "SO_mean": 11.39636152, "SO_stdev": 0, "T80_mean": 39.37276745, @@ -21817,9 +21817,9 @@ }, "2:4:78": { "key": "2:4:78", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C19H13N3S4", + "smiles": "Nc1cc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)[nH]n1", + "molecularWeight": 411.602, "SO_mean": 10.00854251, "SO_stdev": 0, "T80_mean": 6.119293516, @@ -21827,9 +21827,9 @@ }, "2:4:79": { "key": "2:4:79", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C40H44S4", + "smiles": "c1csc(-c2ccc(-c3ccc(-c4ccc(-c5c(C6CCCCC6)cc(C6CCCCC6)cc5C5CCCCC5)s4)s3)s2)c1", + "molecularWeight": 653.0600000000004, "SO_mean": 7.949289715, "SO_stdev": 0, "T80_mean": 44.44244051, @@ -21837,9 +21837,9 @@ }, "2:4:80": { "key": "2:4:80", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C27H24N2O2S5", + "smiles": "CC(C)(C)OC(=O)N1CCc2nc(-c3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)s3)sc2C1", + "molecularWeight": 568.836, "SO_mean": 11.45594166, "SO_stdev": 0, "T80_mean": 12.55919298, @@ -21847,9 +21847,9 @@ }, "2:4:81": { "key": "2:4:81", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C22H14O2S4", + "smiles": "Oc1ccc(O)c(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)c1", + "molecularWeight": 438.62000000000006, "SO_mean": 10.80119649, "SO_stdev": 0, "T80_mean": 6.773991654, @@ -21857,9 +21857,9 @@ }, "2:4:82": { "key": "2:4:82", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C30H25FN2S4", + "smiles": "Cc1nc2cc(-c3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)s3)c(F)cc2n1C1CCCCC1", + "molecularWeight": 560.8099999999998, "SO_mean": 11.13781172, "SO_stdev": 0, "T80_mean": 2.968344922, @@ -21867,9 +21867,9 @@ }, "2:4:83": { "key": "2:4:83", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C34H23NS4", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)s3)cc2)cc1", + "molecularWeight": 573.8330000000001, "SO_mean": 12.83419487, "SO_stdev": 0, "T80_mean": 20.09557391, @@ -21877,9 +21877,9 @@ }, "2:4:84": { "key": "2:4:84", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C28H25NO2S4", + "smiles": "Cc1ccc(NC(=O)OC(C)(C)C)cc1-c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1", + "molecularWeight": 535.7810000000002, "SO_mean": 10.0206646, "SO_stdev": 0, "T80_mean": 11.0241586, @@ -21887,9 +21887,9 @@ }, "2:4:85": { "key": "2:4:85", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C28H23NO3S4", + "smiles": "COC(=O)c1ccc(N2CCOCC2)c(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)c1", + "molecularWeight": 549.7640000000001, "SO_mean": 8.40885819, "SO_stdev": 0, "T80_mean": 27.06778015, @@ -21897,9 +21897,9 @@ }, "2:4:86": { "key": "2:4:86", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C26H20O3S4", + "smiles": "CCOC(=O)COc1ccccc1-c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1", + "molecularWeight": 508.7110000000001, "SO_mean": 10.14221604, "SO_stdev": 0, "T80_mean": 20.47896071, @@ -21907,9 +21907,9 @@ }, "2:4:87": { "key": "2:4:87", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C25H18S4", + "smiles": "C=CCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)cc1", + "molecularWeight": 446.687, "SO_mean": 11.21903574, "SO_stdev": 0, "T80_mean": 38.87741893, @@ -21917,9 +21917,9 @@ }, "2:4:88": { "key": "2:4:88", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C27H21NOS4", + "smiles": "O=Cc1c(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)cccc1N1CCCC1", + "molecularWeight": 503.7390000000002, "SO_mean": 11.15589408, "SO_stdev": 0, "T80_mean": 6.509224952, @@ -21927,9 +21927,9 @@ }, "2:4:89": { "key": "2:4:89", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C31H32S4", + "smiles": "CCCCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)cc1", + "molecularWeight": 532.8650000000002, "SO_mean": 10.94745145, "SO_stdev": 0, "T80_mean": 36.96315993, @@ -21937,9 +21937,9 @@ }, "2:4:90": { "key": "2:4:90", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C26H20O3S4", + "smiles": "CCOc1c(OC)cc(C=O)cc1-c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)s1", + "molecularWeight": 508.7110000000001, "SO_mean": 9.394975186, "SO_stdev": 0, "T80_mean": -4.058382696, @@ -21947,9 +21947,9 @@ }, "2:4:91": { "key": "2:4:91", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C36H34S4", + "smiles": "CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)cc1", + "molecularWeight": 594.9360000000001, "SO_mean": 9.192290479, "SO_stdev": 0, "T80_mean": 41.61362215, @@ -21957,9 +21957,9 @@ }, "2:4:92": { "key": "2:4:92", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C28H24O3S4", + "smiles": "COC(=O)c1cc(OCC(C)C)cc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)c1", + "molecularWeight": 536.7650000000001, "SO_mean": 10.39864854, "SO_stdev": 0, "T80_mean": 0.159475337, @@ -21967,9 +21967,9 @@ }, "2:4:93": { "key": "2:4:93", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C29H19FOS4", + "smiles": "OC(c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)cc1)c1cccc(F)c1", + "molecularWeight": 530.7360000000001, "SO_mean": 11.24520107, "SO_stdev": 0, "T80_mean": 38.07189311, @@ -21977,9 +21977,9 @@ }, "2:4:94": { "key": "2:4:94", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C29H28N2O4S5", + "smiles": "CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)cc1", + "molecularWeight": 628.8880000000003, "SO_mean": 11.88393829, "SO_stdev": 0, "T80_mean": 24.15177887, @@ -21987,9 +21987,9 @@ }, "2:4:95": { "key": "2:4:95", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C30H19F3OS4", + "smiles": "FC(F)(F)c1ccc(OCc2ccccc2)c(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)c1", + "molecularWeight": 580.7430000000002, "SO_mean": 10.21948061, "SO_stdev": 0, "T80_mean": 20.77050428, @@ -21997,9 +21997,9 @@ }, "2:4:96": { "key": "2:4:96", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C30H16O2S4", + "smiles": "O=C1c2ccccc2C(=O)c2cc(-c3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)s3)ccc21", + "molecularWeight": 536.7240000000002, "SO_mean": 12.45533247, "SO_stdev": 0, "T80_mean": -4.949168438, @@ -22007,9 +22007,9 @@ }, "2:4:97": { "key": "2:4:97", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C28H26N2O3S4", + "smiles": "CCCNc1cc(OCCC)c(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)cc1[N+](=O)[O-]", + "molecularWeight": 566.7950000000001, "SO_mean": 12.04689685, "SO_stdev": 0, "T80_mean": 9.093906162, @@ -22017,9 +22017,9 @@ }, "2:4:98": { "key": "2:4:98", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C23H15NOS4", + "smiles": "NC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)cc1", + "molecularWeight": 449.64700000000005, "SO_mean": 11.25550007, "SO_stdev": 0, "T80_mean": 36.92797573, @@ -22027,9 +22027,9 @@ }, "2:4:99": { "key": "2:4:99", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C25H18O3S4", + "smiles": "COc1cc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)ccc1CC(=O)O", + "molecularWeight": 494.68400000000014, "SO_mean": 10.71050401, "SO_stdev": 0, "T80_mean": 18.58003472, @@ -22037,9 +22037,9 @@ }, "2:4:100": { "key": "2:4:100", - "chemicalFormula": "C16H9OS2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 281.4, + "chemicalFormula": "C41H24OS4", + "smiles": "c1csc(-c2ccc(-c3ccc(-c4ccc(-c5ccc6c(c5)C5(c7ccccc7Oc7ccccc75)c5ccccc5-6)s4)s3)s2)c1", + "molecularWeight": 660.9100000000003, "SO_mean": 13.11146763, "SO_stdev": 0, "T80_mean": 33.35444474, @@ -22047,9 +22047,9 @@ }, "2:5:0": { "key": "2:5:0", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C14H10S2", + "smiles": "c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 242.368, "SO_mean": 3.49434249233, "SO_stdev": 0.6964043918512511, "T80_mean": 35.73652911918, @@ -22057,9 +22057,9 @@ }, "2:5:1": { "key": "2:5:1", - "chemicalFormula": "C24H32S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 416.8, + "chemicalFormula": "C24H22N2O3S2", + "smiles": "CC(C)COc1cc(N)c([N+](=O)[O-])cc1-c1cccc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 450.58500000000015, "SO_mean": 4.163938101, "SO_stdev": 0, "T80_mean": 0.287355345, @@ -22067,9 +22067,9 @@ }, "2:5:2": { "key": "2:5:2", - "chemicalFormula": "C19H21N3S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 355.6, + "chemicalFormula": "C30H36S3", + "smiles": "CCCCCCCCCCCCc1ccsc1-c1cccc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 492.81900000000013, "SO_mean": 2.731569278, "SO_stdev": 0, "T80_mean": 46.58399631, @@ -22077,9 +22077,9 @@ }, "2:5:3": { "key": "2:5:3", - "chemicalFormula": "C23H23NO3S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 425.6, + "chemicalFormula": "C24H20FNOS2", + "smiles": "CCCNC(=O)c1cc(F)ccc1-c1cccc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 421.56200000000007, "SO_mean": 3.208668172, "SO_stdev": 0, "T80_mean": 48.40334283, @@ -22087,9 +22087,9 @@ }, "2:5:4": { "key": "2:5:4", - "chemicalFormula": "C19H15NO2S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 353.5, + "chemicalFormula": "C20H13FS2", + "smiles": "Fc1cccc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)c1", + "molecularWeight": 336.456, "SO_mean": 3.175326222, "SO_stdev": 0, "T80_mean": 47.56758714, @@ -22097,9 +22097,9 @@ }, "2:5:5": { "key": "2:5:5", - "chemicalFormula": "C32H20S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 468.7, + "chemicalFormula": "C19H17N3O2S3", + "smiles": "CN(C)S(=O)(=O)n1cnc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)c1", + "molecularWeight": 415.5650000000001, "SO_mean": 3.491761549, "SO_stdev": 0, "T80_mean": 48.30306219, @@ -22107,9 +22107,9 @@ }, "2:5:6": { "key": "2:5:6", - "chemicalFormula": "C28H22O2S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 454.7, + "chemicalFormula": "C26H17NO3S2", + "smiles": "O=[N+]([O-])c1ccc(Oc2ccccc2-c2cccc(-c3ccc(-c4cccs4)s3)c2)cc1", + "molecularWeight": 455.5600000000001, "SO_mean": 2.401744266, "SO_stdev": 0, "T80_mean": 34.44887533, @@ -22117,9 +22117,9 @@ }, "2:5:7": { "key": "2:5:7", - "chemicalFormula": "C19H15NOS3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 369.6, + "chemicalFormula": "C25H25N3S2", + "smiles": "Cc1cc(N2CCN(C)CC2)ncc1-c1cccc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 431.6300000000001, "SO_mean": 3.903668475, "SO_stdev": 0, "T80_mean": 26.78014414, @@ -22127,9 +22127,9 @@ }, "2:5:8": { "key": "2:5:8", - "chemicalFormula": "C20H19NO2S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 381.6, + "chemicalFormula": "C22H16N2O4S2", + "smiles": "COC(=O)c1cc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)c(N)c([N+](=O)[O-])c1", + "molecularWeight": 436.5140000000001, "SO_mean": 3.793709819, "SO_stdev": 0, "T80_mean": 0.110745734, @@ -22137,9 +22137,9 @@ }, "2:5:9": { "key": "2:5:9", - "chemicalFormula": "C26H27NO4S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 481.7, + "chemicalFormula": "C32H23FS3", + "smiles": "Cc1ccc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)cc1Cc1ccc(-c2ccc(F)cc2)s1", + "molecularWeight": 522.7350000000001, "SO_mean": 3.190159824, "SO_stdev": 0, "T80_mean": 50.91020817, @@ -22147,9 +22147,9 @@ }, "2:5:10": { "key": "2:5:10", - "chemicalFormula": "C28H30S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 430.7, + "chemicalFormula": "C21H12N2O6S2", + "smiles": "O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-c1cccc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 452.4690000000001, "SO_mean": 3.452930737, "SO_stdev": 0, "T80_mean": 21.78153399, @@ -22157,9 +22157,9 @@ }, "2:5:11": { "key": "2:5:11", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C23H15NS4", + "smiles": "S=c1[nH]c(-c2ccc(-c3cccc(-c4ccc(-c5cccs5)s4)c3)cc2)cs1", + "molecularWeight": 433.648, "SO_mean": 4.663564813, "SO_stdev": 0, "T80_mean": 44.79216507, @@ -22167,9 +22167,9 @@ }, "2:5:12": { "key": "2:5:12", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C34H26O2S2", + "smiles": "c1ccc(COc2cc(OCc3ccccc3)cc(-c3cccc(-c4ccc(-c5cccs5)s4)c3)c2)cc1", + "molecularWeight": 530.7140000000002, "SO_mean": 3.354056432, "SO_stdev": 0, "T80_mean": 32.90412807, @@ -22177,9 +22177,9 @@ }, "2:5:13": { "key": "2:5:13", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C22H14N2OS2", + "smiles": "O=c1[nH]cnc2cc(-c3cccc(-c4ccc(-c5cccs5)s4)c3)ccc12", + "molecularWeight": 386.50100000000003, "SO_mean": 3.160656764, "SO_stdev": 0, "T80_mean": 22.78187542, @@ -22187,9 +22187,9 @@ }, "2:5:14": { "key": "2:5:14", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C23H18O3S2", + "smiles": "COC(=O)c1ccc(OC)c(-c2cccc(-c3ccc(-c4cccs4)s3)c2)c1", + "molecularWeight": 406.5280000000001, "SO_mean": 2.859426267, "SO_stdev": 0, "T80_mean": 48.10342055, @@ -22197,9 +22197,9 @@ }, "2:5:15": { "key": "2:5:15", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C26H21NO2S2", + "smiles": "CCOC(=O)Cn1ccc2cc(-c3cccc(-c4ccc(-c5cccs5)s4)c3)ccc21", + "molecularWeight": 443.59300000000013, "SO_mean": 3.206222126, "SO_stdev": 0, "T80_mean": 41.1862807, @@ -22207,9 +22207,9 @@ }, "2:5:16": { "key": "2:5:16", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C23H20S2", + "smiles": "Cc1cc(C)c(-c2cccc(-c3ccc(-c4cccs4)s3)c2)cc1C", + "molecularWeight": 360.5470000000001, "SO_mean": 3.36012702, "SO_stdev": 0, "T80_mean": 42.31657029, @@ -22217,9 +22217,9 @@ }, "2:5:17": { "key": "2:5:17", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H17NO5S3", + "smiles": "Nc1c(S(=O)(=O)O)cc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)c2c1C(=O)c1ccccc1C2=O", + "molecularWeight": 543.6470000000002, "SO_mean": 4.250809716, "SO_stdev": 0, "T80_mean": 10.16337211, @@ -22227,9 +22227,9 @@ }, "2:5:18": { "key": "2:5:18", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C29H27NO3S2", + "smiles": "CC(C)(C)OC(=O)CN1C(=O)CCc2cc(-c3cccc(-c4ccc(-c5cccs5)s4)c3)ccc21", + "molecularWeight": 501.6730000000001, "SO_mean": 3.151337088, "SO_stdev": 0, "T80_mean": 49.3317692, @@ -22237,9 +22237,9 @@ }, "2:5:19": { "key": "2:5:19", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C22H20N2O2S4", + "smiles": "O=S(=O)(c1ccc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)s1)N1CCNCC1", + "molecularWeight": 472.6820000000002, "SO_mean": 3.937527159, "SO_stdev": 0, "T80_mean": 46.37320561, @@ -22247,9 +22247,9 @@ }, "2:5:20": { "key": "2:5:20", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C27H24N2O3S2", + "smiles": "O=C(NC1CCCCC1)c1ccc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)c([N+](=O)[O-])c1", + "molecularWeight": 488.6340000000002, "SO_mean": 3.181507232, "SO_stdev": 0, "T80_mean": 40.04320402, @@ -22257,9 +22257,9 @@ }, "2:5:21": { "key": "2:5:21", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C36H33FN4O2S2", + "smiles": "COc1cc2c(Nc3ccc(-c4cccc(-c5ccc(-c6cccs6)s5)c4)cc3F)ncnc2cc1OCC1CCN(C)CC1", + "molecularWeight": 636.8179999999998, "SO_mean": 6.149631256, "SO_stdev": 0, "T80_mean": 37.89233963, @@ -22267,9 +22267,9 @@ }, "2:5:22": { "key": "2:5:22", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H22N2O3S2", + "smiles": "COc1ccc(CNc2ccc([N+](=O)[O-])cc2-c2cccc(-c3ccc(-c4cccs4)s3)c2)cc1", + "molecularWeight": 498.62900000000013, "SO_mean": 4.941413235, "SO_stdev": 0, "T80_mean": 5.100203469, @@ -22277,9 +22277,9 @@ }, "2:5:23": { "key": "2:5:23", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C25H19NO2S2", + "smiles": "CCOC(=O)c1[nH]c2ccccc2c1-c1cccc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 429.5660000000001, "SO_mean": 3.920187511, "SO_stdev": 0, "T80_mean": 22.68372351, @@ -22287,9 +22287,9 @@ }, "2:5:24": { "key": "2:5:24", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C27H18FNOS2", + "smiles": "O=C(Nc1ccccc1)c1cc(F)ccc1-c1cccc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 455.5790000000001, "SO_mean": 2.831308811, "SO_stdev": 0, "T80_mean": 41.45841254, @@ -22297,9 +22297,9 @@ }, "2:5:25": { "key": "2:5:25", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C25H19NOS3", + "smiles": "COc1ccc(-c2csc(C)n2)cc1-c1cccc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 445.6340000000001, "SO_mean": 2.4635755, "SO_stdev": 0, "T80_mean": 50.13315883, @@ -22307,9 +22307,9 @@ }, "2:5:26": { "key": "2:5:26", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H17N3O3S2", + "smiles": "O=[N+]([O-])c1cccc(-c2nc(-c3ccc(-c4cccc(-c5ccc(-c6cccs6)s5)c4)cc3)no2)c1", + "molecularWeight": 507.5960000000002, "SO_mean": 3.956488992, "SO_stdev": 0, "T80_mean": 23.74447017, @@ -22317,9 +22317,9 @@ }, "2:5:27": { "key": "2:5:27", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C38H24S2", + "smiles": "c1cc(-c2ccc(-c3cccs3)s2)cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c1", + "molecularWeight": 544.7440000000001, "SO_mean": 4.745650389, "SO_stdev": 0, "T80_mean": 17.23729423, @@ -22327,9 +22327,9 @@ }, "2:5:28": { "key": "2:5:28", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C29H19NO2S2", + "smiles": "Cc1cc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)c2c(c1N)C(=O)c1ccccc1C2=O", + "molecularWeight": 477.61000000000024, "SO_mean": 5.080202142, "SO_stdev": 0, "T80_mean": 6.969146212, @@ -22337,9 +22337,9 @@ }, "2:5:29": { "key": "2:5:29", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C19H14S3", + "smiles": "Cc1ccc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)s1", + "molecularWeight": 338.522, "SO_mean": 3.549295115, "SO_stdev": 0, "T80_mean": 56.98353216, @@ -22347,9 +22347,9 @@ }, "2:5:30": { "key": "2:5:30", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C29H24O2S2", + "smiles": "c1ccc(COCCOc2ccccc2-c2cccc(-c3ccc(-c4cccs4)s3)c2)cc1", + "molecularWeight": 468.64300000000014, "SO_mean": 2.680824222, "SO_stdev": 0, "T80_mean": 48.12438474, @@ -22357,9 +22357,9 @@ }, "2:5:31": { "key": "2:5:31", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C36H26N2S2", + "smiles": "c1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(-c3cccc(-c4ccc(-c5cccs5)s4)c3)c2)cc1", + "molecularWeight": 550.7520000000003, "SO_mean": 3.363686167, "SO_stdev": 0, "T80_mean": 31.23801641, @@ -22367,9 +22367,9 @@ }, "2:5:32": { "key": "2:5:32", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C23H16N2S2", + "smiles": "Nc1ccc2cccc(-c3cccc(-c4ccc(-c5cccs5)s4)c3)c2n1", + "molecularWeight": 384.52900000000005, "SO_mean": 4.154420449, "SO_stdev": 0, "T80_mean": 46.40963291, @@ -22377,9 +22377,9 @@ }, "2:5:33": { "key": "2:5:33", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H27NO4S2", + "smiles": "CC(C)(C)OC(=O)NC(Cc1ccc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)cc1)C(=O)O", + "molecularWeight": 505.6610000000002, "SO_mean": 3.061073332, "SO_stdev": 0, "T80_mean": 48.0641432, @@ -22387,9 +22387,9 @@ }, "2:5:34": { "key": "2:5:34", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C34H22S2", + "smiles": "c1ccc(-c2c3ccccc3c(-c3cccc(-c4ccc(-c5cccs5)s4)c3)c3ccccc23)cc1", + "molecularWeight": 494.68400000000014, "SO_mean": 4.749539975, "SO_stdev": 0, "T80_mean": 15.16604542, @@ -22397,9 +22397,9 @@ }, "2:5:35": { "key": "2:5:35", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C26H18O2S3", + "smiles": "O=S(=O)(c1ccccc1)c1ccc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)cc1", + "molecularWeight": 458.6290000000001, "SO_mean": 3.23748226, "SO_stdev": 0, "T80_mean": 48.74327243, @@ -22407,9 +22407,9 @@ }, "2:5:36": { "key": "2:5:36", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C25H22F3NO3S3", + "smiles": "CCN(CC)S(=O)(=O)c1ccc(OC(F)(F)F)cc1-c1cccc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 537.6500000000002, "SO_mean": 3.244874987, "SO_stdev": 0, "T80_mean": 45.62281682, @@ -22417,9 +22417,9 @@ }, "2:5:37": { "key": "2:5:37", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C22H15FO3S2", + "smiles": "O=C(O)COc1cc(F)ccc1-c1cccc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 410.4910000000001, "SO_mean": 2.870835953, "SO_stdev": 0, "T80_mean": 43.5572514, @@ -22427,9 +22427,9 @@ }, "2:5:38": { "key": "2:5:38", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H25NO3S2", + "smiles": "COc1ccc2c(c1)c(-c1cccc(-c3ccc(-c4cccs4)s3)c1)cn2C(=O)OC(C)(C)C", + "molecularWeight": 487.6460000000002, "SO_mean": 2.841987953, "SO_stdev": 0, "T80_mean": 25.81494358, @@ -22437,9 +22437,9 @@ }, "2:5:39": { "key": "2:5:39", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C21H13FN2S2", + "smiles": "N#Cc1ccc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)c(F)c1N", + "molecularWeight": 376.48100000000005, "SO_mean": 3.919147069, "SO_stdev": 0, "T80_mean": 22.66052978, @@ -22447,9 +22447,9 @@ }, "2:5:40": { "key": "2:5:40", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C24H16S2", + "smiles": "c1cc(-c2ccc3ccccc3c2)cc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 368.526, "SO_mean": 3.687322304, "SO_stdev": 0, "T80_mean": 49.30683942, @@ -22457,9 +22457,9 @@ }, "2:5:41": { "key": "2:5:41", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C20H15N3O2S2", + "smiles": "COC(=O)c1nc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)cnc1N", + "molecularWeight": 393.4930000000001, "SO_mean": 4.135349501, "SO_stdev": 0, "T80_mean": 39.01722748, @@ -22467,9 +22467,9 @@ }, "2:5:42": { "key": "2:5:42", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C24H20N2O2S2", + "smiles": "O=[N+]([O-])c1ccc(N2CCCC2)c(-c2cccc(-c3ccc(-c4cccs4)s3)c2)c1", + "molecularWeight": 432.57000000000005, "SO_mean": 4.48809634, "SO_stdev": 0, "T80_mean": 12.90543619, @@ -22477,9 +22477,9 @@ }, "2:5:43": { "key": "2:5:43", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C22H18N2S3", + "smiles": "CNC(=S)Nc1ccccc1-c1cccc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 406.60100000000006, "SO_mean": 3.430853365, "SO_stdev": 0, "T80_mean": 34.58102686, @@ -22487,9 +22487,9 @@ }, "2:5:44": { "key": "2:5:44", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C20H14N4S2", + "smiles": "Cc1cc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)c2nnnn2c1", + "molecularWeight": 374.494, "SO_mean": 3.881355469, "SO_stdev": 0, "T80_mean": 53.27755116, @@ -22497,9 +22497,9 @@ }, "2:5:45": { "key": "2:5:45", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H18S2", + "smiles": "c1cc(-c2ccc3cc4ccccc4cc3c2)cc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 418.58600000000007, "SO_mean": 3.893459096, "SO_stdev": 0, "T80_mean": 20.26011563, @@ -22507,9 +22507,9 @@ }, "2:5:46": { "key": "2:5:46", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C38H28S2Si", + "smiles": "c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3cccc(-c4ccc(-c5cccs5)s4)c3)c2)cc1", + "molecularWeight": 576.8620000000002, "SO_mean": 3.092358852, "SO_stdev": 0, "T80_mean": 39.58406275, @@ -22517,9 +22517,9 @@ }, "2:5:47": { "key": "2:5:47", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C18H12OS2", + "smiles": "c1cc(-c2ccco2)cc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 308.42699999999996, "SO_mean": 3.710145806, "SO_stdev": 0, "T80_mean": 51.88970628, @@ -22527,9 +22527,9 @@ }, "2:5:48": { "key": "2:5:48", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C19H15N3S2", + "smiles": "Nc1cnc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)cc1N", + "molecularWeight": 349.48400000000004, "SO_mean": 3.721399608, "SO_stdev": 0, "T80_mean": 36.19424572, @@ -22537,9 +22537,9 @@ }, "2:5:49": { "key": "2:5:49", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C25H24N2O2S3", + "smiles": "CN1CCN(S(=O)(=O)c2ccc(-c3cccc(-c4ccc(-c5cccs5)s4)c3)cc2)CC1", + "molecularWeight": 480.6800000000002, "SO_mean": 3.400643768, "SO_stdev": 0, "T80_mean": 53.35300659, @@ -22547,9 +22547,9 @@ }, "2:5:50": { "key": "2:5:50", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C19H15N3S2", + "smiles": "Cc1nc(N)ncc1-c1cccc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 349.48400000000004, "SO_mean": 2.928844902, "SO_stdev": 0, "T80_mean": 19.14017014, @@ -22557,9 +22557,9 @@ }, "2:5:51": { "key": "2:5:51", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C21H12F4OS2", + "smiles": "Fc1cc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)ccc1OC(F)(F)F", + "molecularWeight": 420.45200000000006, "SO_mean": 3.214456638, "SO_stdev": 0, "T80_mean": 45.99431509, @@ -22567,9 +22567,9 @@ }, "2:5:52": { "key": "2:5:52", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C27H19FO2S2", + "smiles": "Oc1c(-c2cccc(-c3ccc(-c4cccs4)s3)c2)ccc(OCc2ccccc2)c1F", + "molecularWeight": 458.5790000000002, "SO_mean": 2.994348969, "SO_stdev": 0, "T80_mean": 48.13276886, @@ -22577,9 +22577,9 @@ }, "2:5:53": { "key": "2:5:53", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C23H19NO2S3", + "smiles": "O=S(=O)(c1cccc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)c1)N1CCC1", + "molecularWeight": 437.61100000000016, "SO_mean": 3.057482998, "SO_stdev": 0, "T80_mean": 42.97971432, @@ -22587,9 +22587,9 @@ }, "2:5:54": { "key": "2:5:54", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C24H19N3OS2", + "smiles": "NCc1nc(Cc2ccccc2-c2cccc(-c3ccc(-c4cccs4)s3)c2)no1", + "molecularWeight": 429.5700000000001, "SO_mean": 3.201153901, "SO_stdev": 0, "T80_mean": 49.36317997, @@ -22597,9 +22597,9 @@ }, "2:5:55": { "key": "2:5:55", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C22H12F3NS2", + "smiles": "N#Cc1ccc(C(F)(F)F)cc1-c1cccc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 411.47300000000007, "SO_mean": 3.024126508, "SO_stdev": 0, "T80_mean": 26.8166123, @@ -22607,9 +22607,9 @@ }, "2:5:56": { "key": "2:5:56", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C21H14N2S2", + "smiles": "N#Cc1cc(N)ccc1-c1cccc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 358.49100000000004, "SO_mean": 3.452141236, "SO_stdev": 0, "T80_mean": 22.49589401, @@ -22617,9 +22617,9 @@ }, "2:5:57": { "key": "2:5:57", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C21H12F3NO2S2", + "smiles": "O=[N+]([O-])c1cc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)cc(C(F)(F)F)c1", + "molecularWeight": 431.46000000000004, "SO_mean": 2.881534784, "SO_stdev": 0, "T80_mean": 14.57186706, @@ -22627,9 +22627,9 @@ }, "2:5:58": { "key": "2:5:58", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C23H14N2O2S2", + "smiles": "O=[N+]([O-])c1ccc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)c2cccnc12", + "molecularWeight": 414.5110000000001, "SO_mean": 3.343163132, "SO_stdev": 0, "T80_mean": 12.80166737, @@ -22637,9 +22637,9 @@ }, "2:5:59": { "key": "2:5:59", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C23H20O2S3", + "smiles": "CCCS(=O)(=O)c1cccc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)c1", + "molecularWeight": 424.6120000000001, "SO_mean": 2.883251177, "SO_stdev": 0, "T80_mean": 44.68814195, @@ -22647,9 +22647,9 @@ }, "2:5:60": { "key": "2:5:60", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C19H9F4NS2", + "smiles": "Fc1nc(F)c(F)c(-c2cccc(-c3ccc(-c4cccs4)s3)c2)c1F", + "molecularWeight": 391.41400000000004, "SO_mean": 2.874080225, "SO_stdev": 0, "T80_mean": 8.495549575, @@ -22657,9 +22657,9 @@ }, "2:5:61": { "key": "2:5:61", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C22H18N2O2S2", + "smiles": "COC(=O)c1cc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)cc(N)c1N", + "molecularWeight": 406.5320000000001, "SO_mean": 3.935310501, "SO_stdev": 0, "T80_mean": 19.30915497, @@ -22667,9 +22667,9 @@ }, "2:5:62": { "key": "2:5:62", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H29N3O4S2", + "smiles": "CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)cn1", + "molecularWeight": 535.6910000000001, "SO_mean": 2.967634851, "SO_stdev": 0, "T80_mean": 35.32908024, @@ -22677,9 +22677,9 @@ }, "2:5:63": { "key": "2:5:63", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H18FNS2", + "smiles": "Fc1ccccc1-c1cc2cc(-c3cccc(-c4ccc(-c5cccs5)s4)c3)ccc2[nH]1", + "molecularWeight": 451.59100000000007, "SO_mean": 4.878769418, "SO_stdev": 0, "T80_mean": 48.78079529, @@ -22687,9 +22687,9 @@ }, "2:5:64": { "key": "2:5:64", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C30H28OS2", + "smiles": "Oc1ccc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)cc1C12CC3CC(CC(C3)C1)C2", + "molecularWeight": 468.68700000000035, "SO_mean": 2.99530853, "SO_stdev": 0, "T80_mean": 40.58953756, @@ -22697,9 +22697,9 @@ }, "2:5:65": { "key": "2:5:65", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C24H16N2OS2", + "smiles": "c1cncc(Oc2ccc(-c3cccc(-c4ccc(-c5cccs5)s4)c3)cn2)c1", + "molecularWeight": 412.53900000000004, "SO_mean": 3.564955818, "SO_stdev": 0, "T80_mean": 42.04770645, @@ -22707,9 +22707,9 @@ }, "2:5:66": { "key": "2:5:66", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C23H15FO2S2", + "smiles": "O=C(O)C=Cc1ccc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)c(F)c1", + "molecularWeight": 406.50300000000004, "SO_mean": 3.526945139, "SO_stdev": 0, "T80_mean": 49.85837541, @@ -22717,9 +22717,9 @@ }, "2:5:67": { "key": "2:5:67", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C25H25NO2S3", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)c1", + "molecularWeight": 467.6810000000001, "SO_mean": 3.275998569, "SO_stdev": 0, "T80_mean": 39.09974347, @@ -22727,9 +22727,9 @@ }, "2:5:68": { "key": "2:5:68", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C27H16F3NO3S2", + "smiles": "O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)cc1", + "molecularWeight": 523.5570000000002, "SO_mean": 3.277490023, "SO_stdev": 0, "T80_mean": 22.99817185, @@ -22737,9 +22737,9 @@ }, "2:5:69": { "key": "2:5:69", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C18H10N2S3", + "smiles": "N#Cc1csc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)n1", + "molecularWeight": 350.493, "SO_mean": 3.768129611, "SO_stdev": 0, "T80_mean": 7.944435763, @@ -22747,9 +22747,9 @@ }, "2:5:70": { "key": "2:5:70", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C27H27NO2S2", + "smiles": "CC(NC(=O)OC(C)(C)C)c1ccc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)cc1", + "molecularWeight": 461.6520000000001, "SO_mean": 3.059292857, "SO_stdev": 0, "T80_mean": 46.76467625, @@ -22757,9 +22757,9 @@ }, "2:5:71": { "key": "2:5:71", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C27H23NO2S2", + "smiles": "CC(C)(C)OC(=O)n1ccc2ccc(-c3cccc(-c4ccc(-c5cccs5)s4)c3)cc21", + "molecularWeight": 457.6200000000001, "SO_mean": 3.613401931, "SO_stdev": 0, "T80_mean": 57.00817355, @@ -22767,9 +22767,9 @@ }, "2:5:72": { "key": "2:5:72", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C25H17NO2S3", + "smiles": "O=C(O)c1csc(Cc2ccccc2-c2cccc(-c3ccc(-c4cccs4)s3)c2)n1", + "molecularWeight": 459.61700000000013, "SO_mean": 3.207610063, "SO_stdev": 0, "T80_mean": 33.31126311, @@ -22777,9 +22777,9 @@ }, "2:5:73": { "key": "2:5:73", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C26H28S3", + "smiles": "CCCCCCCCc1ccsc1-c1cccc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 436.7110000000002, "SO_mean": 2.231568852, "SO_stdev": 0, "T80_mean": 43.06775495, @@ -22787,9 +22787,9 @@ }, "2:5:74": { "key": "2:5:74", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C32H31NO4S2", + "smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(-c3cccc(-c4ccc(-c5cccs5)s4)c3)ccc1O2", + "molecularWeight": 557.7370000000002, "SO_mean": 3.528837356, "SO_stdev": 0, "T80_mean": 30.41856857, @@ -22797,9 +22797,9 @@ }, "2:5:75": { "key": "2:5:75", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C23H21NO3S3", + "smiles": "CCNS(=O)(=O)c1cc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)ccc1OC", + "molecularWeight": 455.62600000000015, "SO_mean": 2.987383656, "SO_stdev": 0, "T80_mean": 27.5521693, @@ -22807,9 +22807,9 @@ }, "2:5:76": { "key": "2:5:76", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C25H24S3", + "smiles": "CCCCSCc1ccccc1-c1cccc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 420.66800000000006, "SO_mean": 3.624370492, "SO_stdev": 0, "T80_mean": 45.50237517, @@ -22817,9 +22817,9 @@ }, "2:5:77": { "key": "2:5:77", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C33H26N2O3S2", + "smiles": "Cc1noc(-c2ccc(-c3cccc(-c4ccc(-c5cccs5)s4)c3)cc2)c1NC(=O)OC(C)c1ccccc1", + "molecularWeight": 562.7160000000002, "SO_mean": 4.745858602, "SO_stdev": 0, "T80_mean": 54.6342201, @@ -22827,9 +22827,9 @@ }, "2:5:78": { "key": "2:5:78", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C17H13N3S2", + "smiles": "Nc1cc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)[nH]n1", + "molecularWeight": 323.44599999999997, "SO_mean": 2.985891903, "SO_stdev": 0, "T80_mean": 26.139659, @@ -22837,9 +22837,9 @@ }, "2:5:79": { "key": "2:5:79", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C38H44S2", + "smiles": "c1cc(-c2ccc(-c3cccs3)s2)cc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c1", + "molecularWeight": 564.9040000000003, "SO_mean": 3.080178262, "SO_stdev": 0, "T80_mean": 49.22695666, @@ -22847,9 +22847,9 @@ }, "2:5:80": { "key": "2:5:80", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C25H24N2O2S3", + "smiles": "CC(C)(C)OC(=O)N1CCc2nc(-c3cccc(-c4ccc(-c5cccs5)s4)c3)sc2C1", + "molecularWeight": 480.6800000000002, "SO_mean": 4.016380591, "SO_stdev": 0, "T80_mean": 44.62043801, @@ -22857,9 +22857,9 @@ }, "2:5:81": { "key": "2:5:81", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C20H14O2S2", + "smiles": "Oc1ccc(O)c(-c2cccc(-c3ccc(-c4cccs4)s3)c2)c1", + "molecularWeight": 350.464, "SO_mean": 3.346509371, "SO_stdev": 0, "T80_mean": 34.71203967, @@ -22867,9 +22867,9 @@ }, "2:5:82": { "key": "2:5:82", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H25FN2S2", + "smiles": "Cc1nc2cc(-c3cccc(-c4ccc(-c5cccs5)s4)c3)c(F)cc2n1C1CCCCC1", + "molecularWeight": 472.6540000000003, "SO_mean": 3.541151061, "SO_stdev": 0, "T80_mean": 19.95990698, @@ -22877,9 +22877,9 @@ }, "2:5:83": { "key": "2:5:83", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C32H23NS2", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(-c3cccc(-c4ccc(-c5cccs5)s4)c3)cc2)cc1", + "molecularWeight": 485.67700000000013, "SO_mean": 5.563236541, "SO_stdev": 0, "T80_mean": 33.06120979, @@ -22887,9 +22887,9 @@ }, "2:5:84": { "key": "2:5:84", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C26H25NO2S2", + "smiles": "Cc1ccc(NC(=O)OC(C)(C)C)cc1-c1cccc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 447.6250000000001, "SO_mean": 2.82602513, "SO_stdev": 0, "T80_mean": 35.82535697, @@ -22897,9 +22897,9 @@ }, "2:5:85": { "key": "2:5:85", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C26H23NO3S2", + "smiles": "COC(=O)c1ccc(N2CCOCC2)c(-c2cccc(-c3ccc(-c4cccs4)s3)c2)c1", + "molecularWeight": 461.60800000000006, "SO_mean": 3.429554053, "SO_stdev": 0, "T80_mean": 42.20730456, @@ -22907,9 +22907,9 @@ }, "2:5:86": { "key": "2:5:86", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C24H20O3S2", + "smiles": "CCOC(=O)COc1ccccc1-c1cccc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 420.55500000000006, "SO_mean": 2.83556733, "SO_stdev": 0, "T80_mean": 46.50704878, @@ -22917,9 +22917,9 @@ }, "2:5:87": { "key": "2:5:87", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C23H18S2", + "smiles": "C=CCc1ccc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)cc1", + "molecularWeight": 358.531, "SO_mean": 3.366870264, "SO_stdev": 0, "T80_mean": 52.88778667, @@ -22927,9 +22927,9 @@ }, "2:5:88": { "key": "2:5:88", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C25H21NOS2", + "smiles": "O=Cc1c(-c2cccc(-c3ccc(-c4cccs4)s3)c2)cccc1N1CCCC1", + "molecularWeight": 415.5830000000002, "SO_mean": 3.86246168, "SO_stdev": 0, "T80_mean": 14.85595643, @@ -22937,9 +22937,9 @@ }, "2:5:89": { "key": "2:5:89", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C29H32S2", + "smiles": "CCCCCCCCCc1ccc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)cc1", + "molecularWeight": 444.7090000000001, "SO_mean": 2.72873812, "SO_stdev": 0, "T80_mean": 49.51473406, @@ -22947,9 +22947,9 @@ }, "2:5:90": { "key": "2:5:90", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C24H20O3S2", + "smiles": "CCOc1c(OC)cc(C=O)cc1-c1cccc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 420.55500000000006, "SO_mean": 2.488862105, "SO_stdev": 0, "T80_mean": 32.08578318, @@ -22957,9 +22957,9 @@ }, "2:5:91": { "key": "2:5:91", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C34H34S2", + "smiles": "CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2cccc(-c3ccc(-c4cccs4)s3)c2)cc1", + "molecularWeight": 506.78000000000014, "SO_mean": 2.354318439, "SO_stdev": 0, "T80_mean": 45.40275695, @@ -22967,9 +22967,9 @@ }, "2:5:92": { "key": "2:5:92", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C26H24O3S2", + "smiles": "COC(=O)c1cc(OCC(C)C)cc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)c1", + "molecularWeight": 448.60900000000015, "SO_mean": 3.093754914, "SO_stdev": 0, "T80_mean": 28.12035649, @@ -22977,9 +22977,9 @@ }, "2:5:93": { "key": "2:5:93", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C27H19FOS2", + "smiles": "OC(c1ccc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)cc1)c1cccc(F)c1", + "molecularWeight": 442.5800000000001, "SO_mean": 3.594921544, "SO_stdev": 0, "T80_mean": 49.36566163, @@ -22987,9 +22987,9 @@ }, "2:5:94": { "key": "2:5:94", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C27H28N2O4S3", + "smiles": "CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)cc1", + "molecularWeight": 540.7320000000002, "SO_mean": 3.054436236, "SO_stdev": 0, "T80_mean": 48.98423698, @@ -22997,9 +22997,9 @@ }, "2:5:95": { "key": "2:5:95", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H19F3OS2", + "smiles": "FC(F)(F)c1ccc(OCc2ccccc2)c(-c2cccc(-c3ccc(-c4cccs4)s3)c2)c1", + "molecularWeight": 492.58700000000016, "SO_mean": 2.986740619, "SO_stdev": 0, "T80_mean": 44.39561299, @@ -23007,9 +23007,9 @@ }, "2:5:96": { "key": "2:5:96", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H16O2S2", + "smiles": "O=C1c2ccccc2C(=O)c2cc(-c3cccc(-c4ccc(-c5cccs5)s4)c3)ccc21", + "molecularWeight": 448.5680000000001, "SO_mean": 4.360961632, "SO_stdev": 0, "T80_mean": 6.4573305, @@ -23017,9 +23017,9 @@ }, "2:5:97": { "key": "2:5:97", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C26H26N2O3S2", + "smiles": "CCCNc1cc(OCCC)c(-c2cccc(-c3ccc(-c4cccs4)s3)c2)cc1[N+](=O)[O-]", + "molecularWeight": 478.6390000000001, "SO_mean": 4.656744695, "SO_stdev": 0, "T80_mean": 12.51333359, @@ -23027,9 +23027,9 @@ }, "2:5:98": { "key": "2:5:98", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C21H15NOS2", + "smiles": "NC(=O)c1ccc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)cc1", + "molecularWeight": 361.491, "SO_mean": 3.045965276, "SO_stdev": 0, "T80_mean": 53.26359803, @@ -23037,9 +23037,9 @@ }, "2:5:99": { "key": "2:5:99", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C23H18O3S2", + "smiles": "COc1cc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)ccc1CC(=O)O", + "molecularWeight": 406.52800000000013, "SO_mean": 3.240022228, "SO_stdev": 0, "T80_mean": 43.62130053, @@ -23047,9 +23047,9 @@ }, "2:5:100": { "key": "2:5:100", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C39H24OS2", + "smiles": "c1cc(-c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2ccccc2-3)cc(-c2ccc(-c3cccs3)s2)c1", + "molecularWeight": 572.7540000000002, "SO_mean": 4.090186013, "SO_stdev": 0, "T80_mean": 49.08308308, @@ -23057,9 +23057,9 @@ }, "2:6:0": { "key": "2:6:0", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C14H10S2", + "smiles": "c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 242.368, "SO_mean": 5.65338001082, "SO_stdev": 1.1882864032005092, "T80_mean": 38.73735866616, @@ -23067,9 +23067,9 @@ }, "2:6:1": { "key": "2:6:1", - "chemicalFormula": "C24H32S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 416.8, + "chemicalFormula": "C24H22N2O3S2", + "smiles": "CC(C)COc1cc(N)c([N+](=O)[O-])cc1-c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 450.58500000000015, "SO_mean": 5.947471572, "SO_stdev": 0, "T80_mean": 1.147255282, @@ -23077,9 +23077,9 @@ }, "2:6:2": { "key": "2:6:2", - "chemicalFormula": "C19H21N3S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 355.6, + "chemicalFormula": "C30H36S3", + "smiles": "CCCCCCCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 492.81900000000013, "SO_mean": 5.120976048, "SO_stdev": 0, "T80_mean": 45.51984065, @@ -23087,9 +23087,9 @@ }, "2:6:3": { "key": "2:6:3", - "chemicalFormula": "C23H23NO3S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 425.6, + "chemicalFormula": "C24H20FNOS2", + "smiles": "CCCNC(=O)c1cc(F)ccc1-c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 421.56200000000007, "SO_mean": 4.378997477, "SO_stdev": 0, "T80_mean": 49.61447932, @@ -23097,9 +23097,9 @@ }, "2:6:4": { "key": "2:6:4", - "chemicalFormula": "C19H15NO2S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 353.5, + "chemicalFormula": "C20H13FS2", + "smiles": "Fc1cccc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)c1", + "molecularWeight": 336.456, "SO_mean": 4.592096791, "SO_stdev": 0, "T80_mean": 56.55087905, @@ -23107,9 +23107,9 @@ }, "2:6:5": { "key": "2:6:5", - "chemicalFormula": "C32H20S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 468.7, + "chemicalFormula": "C19H17N3O2S3", + "smiles": "CN(C)S(=O)(=O)n1cnc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)c1", + "molecularWeight": 415.5650000000001, "SO_mean": 5.424556495, "SO_stdev": 0, "T80_mean": 53.00370759, @@ -23117,9 +23117,9 @@ }, "2:6:6": { "key": "2:6:6", - "chemicalFormula": "C28H22O2S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 454.7, + "chemicalFormula": "C26H17NO3S2", + "smiles": "O=[N+]([O-])c1ccc(Oc2ccccc2-c2ccc(-c3ccc(-c4cccs4)s3)cc2)cc1", + "molecularWeight": 455.5600000000001, "SO_mean": 4.626325361, "SO_stdev": 0, "T80_mean": 46.37148622, @@ -23127,9 +23127,9 @@ }, "2:6:7": { "key": "2:6:7", - "chemicalFormula": "C19H15NOS3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 369.6, + "chemicalFormula": "C25H25N3S2", + "smiles": "Cc1cc(N2CCN(C)CC2)ncc1-c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 431.6300000000001, "SO_mean": 4.818981446, "SO_stdev": 0, "T80_mean": 31.12081139, @@ -23137,9 +23137,9 @@ }, "2:6:8": { "key": "2:6:8", - "chemicalFormula": "C20H19NO2S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 381.6, + "chemicalFormula": "C22H16N2O4S2", + "smiles": "COC(=O)c1cc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)c(N)c([N+](=O)[O-])c1", + "molecularWeight": 436.5140000000001, "SO_mean": 6.006879891, "SO_stdev": 0, "T80_mean": 6.757423718, @@ -23147,9 +23147,9 @@ }, "2:6:9": { "key": "2:6:9", - "chemicalFormula": "C26H27NO4S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 481.7, + "chemicalFormula": "C32H23FS3", + "smiles": "Cc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)cc1Cc1ccc(-c2ccc(F)cc2)s1", + "molecularWeight": 522.7350000000002, "SO_mean": 6.446603468, "SO_stdev": 0, "T80_mean": 56.05520739, @@ -23157,9 +23157,9 @@ }, "2:6:10": { "key": "2:6:10", - "chemicalFormula": "C28H30S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 430.7, + "chemicalFormula": "C21H12N2O6S2", + "smiles": "O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 452.4690000000001, "SO_mean": 4.94858863, "SO_stdev": 0, "T80_mean": 21.5391011, @@ -23167,9 +23167,9 @@ }, "2:6:11": { "key": "2:6:11", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C23H15NS4", + "smiles": "S=c1[nH]c(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)cc3)cc2)cs1", + "molecularWeight": 433.648, "SO_mean": 7.60592819, "SO_stdev": 0, "T80_mean": 46.26840541, @@ -23177,9 +23177,9 @@ }, "2:6:12": { "key": "2:6:12", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C34H26O2S2", + "smiles": "c1ccc(COc2cc(OCc3ccccc3)cc(-c3ccc(-c4ccc(-c5cccs5)s4)cc3)c2)cc1", + "molecularWeight": 530.7140000000002, "SO_mean": 5.616082795, "SO_stdev": 0, "T80_mean": 36.35005464, @@ -23187,9 +23187,9 @@ }, "2:6:13": { "key": "2:6:13", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C22H14N2OS2", + "smiles": "O=c1[nH]cnc2cc(-c3ccc(-c4ccc(-c5cccs5)s4)cc3)ccc12", + "molecularWeight": 386.50100000000003, "SO_mean": 5.725071903, "SO_stdev": 0, "T80_mean": 26.94829252, @@ -23197,9 +23197,9 @@ }, "2:6:14": { "key": "2:6:14", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C23H18O3S2", + "smiles": "COC(=O)c1ccc(OC)c(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)c1", + "molecularWeight": 406.528, "SO_mean": 4.734635069, "SO_stdev": 0, "T80_mean": 51.42072062, @@ -23207,9 +23207,9 @@ }, "2:6:15": { "key": "2:6:15", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C26H21NO2S2", + "smiles": "CCOC(=O)Cn1ccc2cc(-c3ccc(-c4ccc(-c5cccs5)s4)cc3)ccc21", + "molecularWeight": 443.59300000000013, "SO_mean": 6.107231883, "SO_stdev": 0, "T80_mean": 40.86447134, @@ -23217,9 +23217,9 @@ }, "2:6:16": { "key": "2:6:16", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C23H20S2", + "smiles": "Cc1cc(C)c(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)cc1C", + "molecularWeight": 360.5470000000001, "SO_mean": 3.991183331, "SO_stdev": 0, "T80_mean": 47.23887382, @@ -23227,9 +23227,9 @@ }, "2:6:17": { "key": "2:6:17", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H17NO5S3", + "smiles": "Nc1c(S(=O)(=O)O)cc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)c2c1C(=O)c1ccccc1C2=O", + "molecularWeight": 543.6470000000002, "SO_mean": 5.61265455, "SO_stdev": 0, "T80_mean": 4.397986523, @@ -23237,9 +23237,9 @@ }, "2:6:18": { "key": "2:6:18", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C29H27NO3S2", + "smiles": "CC(C)(C)OC(=O)CN1C(=O)CCc2cc(-c3ccc(-c4ccc(-c5cccs5)s4)cc3)ccc21", + "molecularWeight": 501.6730000000001, "SO_mean": 6.092634918, "SO_stdev": 0, "T80_mean": 49.30394066, @@ -23247,9 +23247,9 @@ }, "2:6:19": { "key": "2:6:19", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C22H20N2O2S4", + "smiles": "O=S(=O)(c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)s1)N1CCNCC1", + "molecularWeight": 472.6820000000002, "SO_mean": 7.549485637, "SO_stdev": 0, "T80_mean": 34.28395392, @@ -23257,9 +23257,9 @@ }, "2:6:20": { "key": "2:6:20", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C27H24N2O3S2", + "smiles": "O=C(NC1CCCCC1)c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)c([N+](=O)[O-])c1", + "molecularWeight": 488.6340000000002, "SO_mean": 5.402240568, "SO_stdev": 0, "T80_mean": 40.46415686, @@ -23267,9 +23267,9 @@ }, "2:6:21": { "key": "2:6:21", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C36H33FN4O2S2", + "smiles": "COc1cc2c(Nc3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)cc4)cc3F)ncnc2cc1OCC1CCN(C)CC1", + "molecularWeight": 636.8179999999998, "SO_mean": 9.830496429, "SO_stdev": 0, "T80_mean": 43.19761181, @@ -23277,9 +23277,9 @@ }, "2:6:22": { "key": "2:6:22", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H22N2O3S2", + "smiles": "COc1ccc(CNc2ccc([N+](=O)[O-])cc2-c2ccc(-c3ccc(-c4cccs4)s3)cc2)cc1", + "molecularWeight": 498.62900000000013, "SO_mean": 6.363322811, "SO_stdev": 0, "T80_mean": 6.901889858, @@ -23287,9 +23287,9 @@ }, "2:6:23": { "key": "2:6:23", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C25H19NO2S2", + "smiles": "CCOC(=O)c1[nH]c2ccccc2c1-c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 429.5660000000001, "SO_mean": 5.894641569, "SO_stdev": 0, "T80_mean": 32.46902232, @@ -23297,9 +23297,9 @@ }, "2:6:24": { "key": "2:6:24", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C27H18FNOS2", + "smiles": "O=C(Nc1ccccc1)c1cc(F)ccc1-c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 455.5790000000001, "SO_mean": 3.938920615, "SO_stdev": 0, "T80_mean": 43.87557548, @@ -23307,9 +23307,9 @@ }, "2:6:25": { "key": "2:6:25", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C25H19NOS3", + "smiles": "COc1ccc(-c2csc(C)n2)cc1-c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 445.63400000000007, "SO_mean": 5.269153729, "SO_stdev": 0, "T80_mean": 32.13124906, @@ -23317,9 +23317,9 @@ }, "2:6:26": { "key": "2:6:26", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H17N3O3S2", + "smiles": "O=[N+]([O-])c1cccc(-c2nc(-c3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)cc4)cc3)no2)c1", + "molecularWeight": 507.5960000000001, "SO_mean": 6.539159955, "SO_stdev": 0, "T80_mean": 24.38813453, @@ -23327,9 +23327,9 @@ }, "2:6:27": { "key": "2:6:27", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C38H24S2", + "smiles": "c1csc(-c2ccc(-c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)cc3)s2)c1", + "molecularWeight": 544.7440000000003, "SO_mean": 5.866299944, "SO_stdev": 0, "T80_mean": 18.66826296, @@ -23337,9 +23337,9 @@ }, "2:6:28": { "key": "2:6:28", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C29H19NO2S2", + "smiles": "Cc1cc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)c2c(c1N)C(=O)c1ccccc1C2=O", + "molecularWeight": 477.61000000000024, "SO_mean": 5.848446033, "SO_stdev": 0, "T80_mean": 4.095559821, @@ -23347,9 +23347,9 @@ }, "2:6:29": { "key": "2:6:29", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C19H14S3", + "smiles": "Cc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)s1", + "molecularWeight": 338.52200000000005, "SO_mean": 7.01804921, "SO_stdev": 0, "T80_mean": 48.5392546, @@ -23357,9 +23357,9 @@ }, "2:6:30": { "key": "2:6:30", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C29H24O2S2", + "smiles": "c1ccc(COCCOc2ccccc2-c2ccc(-c3ccc(-c4cccs4)s3)cc2)cc1", + "molecularWeight": 468.64300000000014, "SO_mean": 3.86363794, "SO_stdev": 0, "T80_mean": 50.56151959, @@ -23367,9 +23367,9 @@ }, "2:6:31": { "key": "2:6:31", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C36H26N2S2", + "smiles": "c1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(-c3ccc(-c4ccc(-c5cccs5)s4)cc3)c2)cc1", + "molecularWeight": 550.7520000000003, "SO_mean": 6.41876585, "SO_stdev": 0, "T80_mean": 42.40616867, @@ -23377,9 +23377,9 @@ }, "2:6:32": { "key": "2:6:32", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C23H16N2S2", + "smiles": "Nc1ccc2cccc(-c3ccc(-c4ccc(-c5cccs5)s4)cc3)c2n1", + "molecularWeight": 384.52900000000005, "SO_mean": 5.271361604, "SO_stdev": 0, "T80_mean": 46.14297924, @@ -23387,9 +23387,9 @@ }, "2:6:33": { "key": "2:6:33", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H27NO4S2", + "smiles": "CC(C)(C)OC(=O)NC(Cc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)cc1)C(=O)O", + "molecularWeight": 505.6610000000001, "SO_mean": 5.952816154, "SO_stdev": 0, "T80_mean": 53.34948107, @@ -23397,9 +23397,9 @@ }, "2:6:34": { "key": "2:6:34", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C34H22S2", + "smiles": "c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc(-c5cccs5)s4)cc3)c3ccccc23)cc1", + "molecularWeight": 494.6840000000001, "SO_mean": 5.632853924, "SO_stdev": 0, "T80_mean": 8.744897618, @@ -23407,9 +23407,9 @@ }, "2:6:35": { "key": "2:6:35", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C26H18O2S3", + "smiles": "O=S(=O)(c1ccccc1)c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)cc1", + "molecularWeight": 458.6290000000001, "SO_mean": 5.596158988, "SO_stdev": 0, "T80_mean": 53.80764726, @@ -23417,9 +23417,9 @@ }, "2:6:36": { "key": "2:6:36", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C25H22F3NO3S3", + "smiles": "CCN(CC)S(=O)(=O)c1ccc(OC(F)(F)F)cc1-c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 537.6500000000002, "SO_mean": 4.138294395, "SO_stdev": 0, "T80_mean": 47.53125618, @@ -23427,9 +23427,9 @@ }, "2:6:37": { "key": "2:6:37", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C22H15FO3S2", + "smiles": "O=C(O)COc1cc(F)ccc1-c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 410.4910000000001, "SO_mean": 4.391749346, "SO_stdev": 0, "T80_mean": 50.89770586, @@ -23437,9 +23437,9 @@ }, "2:6:38": { "key": "2:6:38", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H25NO3S2", + "smiles": "COc1ccc2c(c1)c(-c1ccc(-c3ccc(-c4cccs4)s3)cc1)cn2C(=O)OC(C)(C)C", + "molecularWeight": 487.6460000000002, "SO_mean": 5.123183336, "SO_stdev": 0, "T80_mean": 18.94124054, @@ -23447,9 +23447,9 @@ }, "2:6:39": { "key": "2:6:39", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C21H13FN2S2", + "smiles": "N#Cc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)c(F)c1N", + "molecularWeight": 376.48100000000005, "SO_mean": 5.636863029, "SO_stdev": 0, "T80_mean": 30.46330839, @@ -23457,9 +23457,9 @@ }, "2:6:40": { "key": "2:6:40", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C24H16S2", + "smiles": "c1csc(-c2ccc(-c3ccc(-c4ccc5ccccc5c4)cc3)s2)c1", + "molecularWeight": 368.52600000000007, "SO_mean": 5.910083999, "SO_stdev": 0, "T80_mean": 51.82903207, @@ -23467,9 +23467,9 @@ }, "2:6:41": { "key": "2:6:41", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C20H15N3O2S2", + "smiles": "COC(=O)c1nc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)cnc1N", + "molecularWeight": 393.4930000000001, "SO_mean": 7.552762693, "SO_stdev": 0, "T80_mean": 39.96396831, @@ -23477,9 +23477,9 @@ }, "2:6:42": { "key": "2:6:42", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C24H20N2O2S2", + "smiles": "O=[N+]([O-])c1ccc(N2CCCC2)c(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)c1", + "molecularWeight": 432.57000000000005, "SO_mean": 6.475821278, "SO_stdev": 0, "T80_mean": 21.08095906, @@ -23487,9 +23487,9 @@ }, "2:6:43": { "key": "2:6:43", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C22H18N2S3", + "smiles": "CNC(=S)Nc1ccccc1-c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 406.60100000000006, "SO_mean": 4.438073787, "SO_stdev": 0, "T80_mean": 44.88353205, @@ -23497,9 +23497,9 @@ }, "2:6:44": { "key": "2:6:44", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C20H14N4S2", + "smiles": "Cc1cc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)c2nnnn2c1", + "molecularWeight": 374.494, "SO_mean": 6.435732755, "SO_stdev": 0, "T80_mean": 56.68361172, @@ -23507,9 +23507,9 @@ }, "2:6:45": { "key": "2:6:45", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H18S2", + "smiles": "c1csc(-c2ccc(-c3ccc(-c4ccc5cc6ccccc6cc5c4)cc3)s2)c1", + "molecularWeight": 418.58600000000007, "SO_mean": 9.012068899, "SO_stdev": 0, "T80_mean": 27.45001425, @@ -23517,9 +23517,9 @@ }, "2:6:46": { "key": "2:6:46", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C38H28S2Si", + "smiles": "c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3ccc(-c4ccc(-c5cccs5)s4)cc3)c2)cc1", + "molecularWeight": 576.8620000000003, "SO_mean": 5.133638784, "SO_stdev": 0, "T80_mean": 49.37014446, @@ -23527,9 +23527,9 @@ }, "2:6:47": { "key": "2:6:47", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C18H12OS2", + "smiles": "c1coc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)c1", + "molecularWeight": 308.427, "SO_mean": 6.462948388, "SO_stdev": 0, "T80_mean": 48.56657714, @@ -23537,9 +23537,9 @@ }, "2:6:48": { "key": "2:6:48", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C19H15N3S2", + "smiles": "Nc1cnc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)cc1N", + "molecularWeight": 349.48400000000004, "SO_mean": 6.50034605, "SO_stdev": 0, "T80_mean": 36.68659771, @@ -23547,9 +23547,9 @@ }, "2:6:49": { "key": "2:6:49", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C25H24N2O2S3", + "smiles": "CN1CCN(S(=O)(=O)c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)cc3)cc2)CC1", + "molecularWeight": 480.6800000000002, "SO_mean": 5.817470661, "SO_stdev": 0, "T80_mean": 36.07359061, @@ -23557,9 +23557,9 @@ }, "2:6:50": { "key": "2:6:50", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C19H15N3S2", + "smiles": "Cc1nc(N)ncc1-c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 349.48400000000004, "SO_mean": 4.207832947, "SO_stdev": 0, "T80_mean": 24.58331377, @@ -23567,9 +23567,9 @@ }, "2:6:51": { "key": "2:6:51", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C21H12F4OS2", + "smiles": "Fc1cc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)ccc1OC(F)(F)F", + "molecularWeight": 420.45200000000006, "SO_mean": 4.694046613, "SO_stdev": 0, "T80_mean": 57.00284799, @@ -23577,9 +23577,9 @@ }, "2:6:52": { "key": "2:6:52", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C27H19FO2S2", + "smiles": "Oc1c(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)ccc(OCc2ccccc2)c1F", + "molecularWeight": 458.5790000000002, "SO_mean": 5.202337718, "SO_stdev": 0, "T80_mean": 51.94323168, @@ -23587,9 +23587,9 @@ }, "2:6:53": { "key": "2:6:53", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C23H19NO2S3", + "smiles": "O=S(=O)(c1cccc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)c1)N1CCC1", + "molecularWeight": 437.61100000000016, "SO_mean": 5.34233301, "SO_stdev": 0, "T80_mean": 52.18212367, @@ -23597,9 +23597,9 @@ }, "2:6:54": { "key": "2:6:54", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C24H19N3OS2", + "smiles": "NCc1nc(Cc2ccccc2-c2ccc(-c3ccc(-c4cccs4)s3)cc2)no1", + "molecularWeight": 429.5700000000001, "SO_mean": 3.948045867, "SO_stdev": 0, "T80_mean": 57.06923823, @@ -23607,9 +23607,9 @@ }, "2:6:55": { "key": "2:6:55", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C22H12F3NS2", + "smiles": "N#Cc1ccc(C(F)(F)F)cc1-c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 411.47300000000007, "SO_mean": 5.327821123, "SO_stdev": 0, "T80_mean": 28.34995212, @@ -23617,9 +23617,9 @@ }, "2:6:56": { "key": "2:6:56", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C21H14N2S2", + "smiles": "N#Cc1cc(N)ccc1-c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 358.49100000000004, "SO_mean": 5.70749381, "SO_stdev": 0, "T80_mean": 24.59766317, @@ -23627,9 +23627,9 @@ }, "2:6:57": { "key": "2:6:57", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C21H12F3NO2S2", + "smiles": "O=[N+]([O-])c1cc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)cc(C(F)(F)F)c1", + "molecularWeight": 431.46000000000004, "SO_mean": 5.608234635, "SO_stdev": 0, "T80_mean": 17.01753777, @@ -23637,9 +23637,9 @@ }, "2:6:58": { "key": "2:6:58", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C23H14N2O2S2", + "smiles": "O=[N+]([O-])c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)c2cccnc12", + "molecularWeight": 414.5110000000001, "SO_mean": 5.31322369, "SO_stdev": 0, "T80_mean": 15.62240639, @@ -23647,9 +23647,9 @@ }, "2:6:59": { "key": "2:6:59", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C23H20O2S3", + "smiles": "CCCS(=O)(=O)c1cccc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)c1", + "molecularWeight": 424.6120000000001, "SO_mean": 5.694631528, "SO_stdev": 0, "T80_mean": 52.18981381, @@ -23657,9 +23657,9 @@ }, "2:6:60": { "key": "2:6:60", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C19H9F4NS2", + "smiles": "Fc1nc(F)c(F)c(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)c1F", + "molecularWeight": 391.41400000000004, "SO_mean": 4.875782838, "SO_stdev": 0, "T80_mean": 23.35535022, @@ -23667,9 +23667,9 @@ }, "2:6:61": { "key": "2:6:61", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C22H18N2O2S2", + "smiles": "COC(=O)c1cc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)cc(N)c1N", + "molecularWeight": 406.5320000000001, "SO_mean": 6.62001099, "SO_stdev": 0, "T80_mean": 18.88782577, @@ -23677,9 +23677,9 @@ }, "2:6:62": { "key": "2:6:62", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H29N3O4S2", + "smiles": "CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)cn1", + "molecularWeight": 535.6910000000001, "SO_mean": 5.785877365, "SO_stdev": 0, "T80_mean": 35.50877929, @@ -23687,9 +23687,9 @@ }, "2:6:63": { "key": "2:6:63", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H18FNS2", + "smiles": "Fc1ccccc1-c1cc2cc(-c3ccc(-c4ccc(-c5cccs5)s4)cc3)ccc2[nH]1", + "molecularWeight": 451.59100000000007, "SO_mean": 7.828587295, "SO_stdev": 0, "T80_mean": 53.58468998, @@ -23697,9 +23697,9 @@ }, "2:6:64": { "key": "2:6:64", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C30H28OS2", + "smiles": "Oc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)cc1C12CC3CC(CC(C3)C1)C2", + "molecularWeight": 468.68700000000035, "SO_mean": 5.423966519, "SO_stdev": 0, "T80_mean": 42.47044135, @@ -23707,9 +23707,9 @@ }, "2:6:65": { "key": "2:6:65", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C24H16N2OS2", + "smiles": "c1cncc(Oc2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)cc3)cn2)c1", + "molecularWeight": 412.53900000000004, "SO_mean": 4.890511633, "SO_stdev": 0, "T80_mean": 43.17845596, @@ -23717,9 +23717,9 @@ }, "2:6:66": { "key": "2:6:66", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C23H15FO2S2", + "smiles": "O=C(O)C=Cc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)c(F)c1", + "molecularWeight": 406.50300000000004, "SO_mean": 6.810772319, "SO_stdev": 0, "T80_mean": 55.07323642, @@ -23727,9 +23727,9 @@ }, "2:6:67": { "key": "2:6:67", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C25H25NO2S3", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)c1", + "molecularWeight": 467.6810000000001, "SO_mean": 5.185335955, "SO_stdev": 0, "T80_mean": 44.66317193, @@ -23737,9 +23737,9 @@ }, "2:6:68": { "key": "2:6:68", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C27H16F3NO3S2", + "smiles": "O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)cc1", + "molecularWeight": 523.5570000000002, "SO_mean": 5.341187348, "SO_stdev": 0, "T80_mean": 27.12594108, @@ -23747,9 +23747,9 @@ }, "2:6:69": { "key": "2:6:69", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C18H10N2S3", + "smiles": "N#Cc1csc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)n1", + "molecularWeight": 350.493, "SO_mean": 7.374255411, "SO_stdev": 0, "T80_mean": 42.5010164, @@ -23757,9 +23757,9 @@ }, "2:6:70": { "key": "2:6:70", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C27H27NO2S2", + "smiles": "CC(NC(=O)OC(C)(C)C)c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)cc1", + "molecularWeight": 461.6520000000001, "SO_mean": 5.262968172, "SO_stdev": 0, "T80_mean": 54.41029565, @@ -23767,9 +23767,9 @@ }, "2:6:71": { "key": "2:6:71", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C27H23NO2S2", + "smiles": "CC(C)(C)OC(=O)n1ccc2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)cc3)cc21", + "molecularWeight": 457.6200000000001, "SO_mean": 5.94667316, "SO_stdev": 0, "T80_mean": 57.4053576, @@ -23777,9 +23777,9 @@ }, "2:6:72": { "key": "2:6:72", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C25H17NO2S3", + "smiles": "O=C(O)c1csc(Cc2ccccc2-c2ccc(-c3ccc(-c4cccs4)s3)cc2)n1", + "molecularWeight": 459.61700000000013, "SO_mean": 3.711249304, "SO_stdev": 0, "T80_mean": 45.36724096, @@ -23787,9 +23787,9 @@ }, "2:6:73": { "key": "2:6:73", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C26H28S3", + "smiles": "CCCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 436.7110000000001, "SO_mean": 5.290211189, "SO_stdev": 0, "T80_mean": 49.10451346, @@ -23797,9 +23797,9 @@ }, "2:6:74": { "key": "2:6:74", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C32H31NO4S2", + "smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(-c3ccc(-c4ccc(-c5cccs5)s4)cc3)ccc1O2", + "molecularWeight": 557.7370000000002, "SO_mean": 5.820513393, "SO_stdev": 0, "T80_mean": 21.64007755, @@ -23807,9 +23807,9 @@ }, "2:6:75": { "key": "2:6:75", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C23H21NO3S3", + "smiles": "CCNS(=O)(=O)c1cc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)ccc1OC", + "molecularWeight": 455.62600000000015, "SO_mean": 5.288783276, "SO_stdev": 0, "T80_mean": 25.99882268, @@ -23817,9 +23817,9 @@ }, "2:6:76": { "key": "2:6:76", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C25H24S3", + "smiles": "CCCCSCc1ccccc1-c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 420.66800000000006, "SO_mean": 3.831111476, "SO_stdev": 0, "T80_mean": 49.14851233, @@ -23827,9 +23827,9 @@ }, "2:6:77": { "key": "2:6:77", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C33H26N2O3S2", + "smiles": "Cc1noc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)cc3)cc2)c1NC(=O)OC(C)c1ccccc1", + "molecularWeight": 562.7160000000002, "SO_mean": 7.386348342, "SO_stdev": 0, "T80_mean": 56.9284742, @@ -23837,9 +23837,9 @@ }, "2:6:78": { "key": "2:6:78", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C17H13N3S2", + "smiles": "Nc1cc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)[nH]n1", + "molecularWeight": 323.44599999999997, "SO_mean": 5.102286716, "SO_stdev": 0, "T80_mean": 28.32115483, @@ -23847,9 +23847,9 @@ }, "2:6:79": { "key": "2:6:79", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C38H44S2", + "smiles": "c1csc(-c2ccc(-c3ccc(-c4c(C5CCCCC5)cc(C5CCCCC5)cc4C4CCCCC4)cc3)s2)c1", + "molecularWeight": 564.9040000000006, "SO_mean": 3.251009245, "SO_stdev": 0, "T80_mean": 54.27492668, @@ -23857,9 +23857,9 @@ }, "2:6:80": { "key": "2:6:80", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C25H24N2O2S3", + "smiles": "CC(C)(C)OC(=O)N1CCc2nc(-c3ccc(-c4ccc(-c5cccs5)s4)cc3)sc2C1", + "molecularWeight": 480.6800000000001, "SO_mean": 7.439816837, "SO_stdev": 0, "T80_mean": 53.78027524, @@ -23867,9 +23867,9 @@ }, "2:6:81": { "key": "2:6:81", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C20H14O2S2", + "smiles": "Oc1ccc(O)c(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)c1", + "molecularWeight": 350.464, "SO_mean": 4.826937144, "SO_stdev": 0, "T80_mean": 33.16388911, @@ -23877,9 +23877,9 @@ }, "2:6:82": { "key": "2:6:82", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H25FN2S2", + "smiles": "Cc1nc2cc(-c3ccc(-c4ccc(-c5cccs5)s4)cc3)c(F)cc2n1C1CCCCC1", + "molecularWeight": 472.6540000000003, "SO_mean": 5.354339028, "SO_stdev": 0, "T80_mean": 21.84799259, @@ -23887,9 +23887,9 @@ }, "2:6:83": { "key": "2:6:83", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C32H23NS2", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)cc3)cc2)cc1", + "molecularWeight": 485.6770000000001, "SO_mean": 9.156299987, "SO_stdev": 0, "T80_mean": 37.03042253, @@ -23897,9 +23897,9 @@ }, "2:6:84": { "key": "2:6:84", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C26H25NO2S2", + "smiles": "Cc1ccc(NC(=O)OC(C)(C)C)cc1-c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 447.6250000000001, "SO_mean": 4.301747687, "SO_stdev": 0, "T80_mean": 26.60138662, @@ -23907,9 +23907,9 @@ }, "2:6:85": { "key": "2:6:85", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C26H23NO3S2", + "smiles": "COC(=O)c1ccc(N2CCOCC2)c(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)c1", + "molecularWeight": 461.60800000000006, "SO_mean": 5.120184953, "SO_stdev": 0, "T80_mean": 45.43091378, @@ -23917,9 +23917,9 @@ }, "2:6:86": { "key": "2:6:86", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C24H20O3S2", + "smiles": "CCOC(=O)COc1ccccc1-c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 420.55500000000006, "SO_mean": 4.669057864, "SO_stdev": 0, "T80_mean": 48.98949051, @@ -23927,9 +23927,9 @@ }, "2:6:87": { "key": "2:6:87", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C23H18S2", + "smiles": "C=CCc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)cc1", + "molecularWeight": 358.531, "SO_mean": 4.778739999, "SO_stdev": 0, "T80_mean": 57.8746128, @@ -23937,9 +23937,9 @@ }, "2:6:88": { "key": "2:6:88", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C25H21NOS2", + "smiles": "O=Cc1c(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)cccc1N1CCCC1", + "molecularWeight": 415.5830000000002, "SO_mean": 5.754762701, "SO_stdev": 0, "T80_mean": 21.37996077, @@ -23947,9 +23947,9 @@ }, "2:6:89": { "key": "2:6:89", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C29H32S2", + "smiles": "CCCCCCCCCc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)cc1", + "molecularWeight": 444.7090000000001, "SO_mean": 5.332594998, "SO_stdev": 0, "T80_mean": 55.02169176, @@ -23957,9 +23957,9 @@ }, "2:6:90": { "key": "2:6:90", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C24H20O3S2", + "smiles": "CCOc1c(OC)cc(C=O)cc1-c1ccc(-c2ccc(-c3cccs3)s2)cc1", + "molecularWeight": 420.55500000000006, "SO_mean": 4.77716984, "SO_stdev": 0, "T80_mean": 27.70476366, @@ -23967,9 +23967,9 @@ }, "2:6:91": { "key": "2:6:91", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C34H34S2", + "smiles": "CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2ccc(-c3ccc(-c4cccs4)s3)cc2)cc1", + "molecularWeight": 506.78000000000014, "SO_mean": 4.910361362, "SO_stdev": 0, "T80_mean": 53.00523205, @@ -23977,9 +23977,9 @@ }, "2:6:92": { "key": "2:6:92", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C26H24O3S2", + "smiles": "COC(=O)c1cc(OCC(C)C)cc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)c1", + "molecularWeight": 448.6090000000001, "SO_mean": 5.044899144, "SO_stdev": 0, "T80_mean": 30.49253132, @@ -23987,9 +23987,9 @@ }, "2:6:93": { "key": "2:6:93", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C27H19FOS2", + "smiles": "OC(c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)cc1)c1cccc(F)c1", + "molecularWeight": 442.5800000000001, "SO_mean": 5.803492405, "SO_stdev": 0, "T80_mean": 54.83883999, @@ -23997,9 +23997,9 @@ }, "2:6:94": { "key": "2:6:94", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C27H28N2O4S3", + "smiles": "CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)cc1", + "molecularWeight": 540.7320000000002, "SO_mean": 5.336120909, "SO_stdev": 0, "T80_mean": 54.12387056, @@ -24007,9 +24007,9 @@ }, "2:6:95": { "key": "2:6:95", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H19F3OS2", + "smiles": "FC(F)(F)c1ccc(OCc2ccccc2)c(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)c1", + "molecularWeight": 492.58700000000016, "SO_mean": 4.123298131, "SO_stdev": 0, "T80_mean": 48.4837802, @@ -24017,9 +24017,9 @@ }, "2:6:96": { "key": "2:6:96", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H16O2S2", + "smiles": "O=C1c2ccccc2C(=O)c2cc(-c3ccc(-c4ccc(-c5cccs5)s4)cc3)ccc21", + "molecularWeight": 448.5680000000001, "SO_mean": 7.926780995, "SO_stdev": 0, "T80_mean": 18.63589827, @@ -24027,9 +24027,9 @@ }, "2:6:97": { "key": "2:6:97", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C26H26N2O3S2", + "smiles": "CCCNc1cc(OCCC)c(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)cc1[N+](=O)[O-]", + "molecularWeight": 478.6390000000001, "SO_mean": 6.652391274, "SO_stdev": 0, "T80_mean": 4.994734036, @@ -24037,9 +24037,9 @@ }, "2:6:98": { "key": "2:6:98", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C21H15NOS2", + "smiles": "NC(=O)c1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)cc1", + "molecularWeight": 361.491, "SO_mean": 5.552905165, "SO_stdev": 0, "T80_mean": 56.86799596, @@ -24047,9 +24047,9 @@ }, "2:6:99": { "key": "2:6:99", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C23H18O3S2", + "smiles": "COc1cc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)ccc1CC(=O)O", + "molecularWeight": 406.52800000000013, "SO_mean": 5.34212268, "SO_stdev": 0, "T80_mean": 47.43904832, @@ -24057,9 +24057,9 @@ }, "2:6:100": { "key": "2:6:100", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C39H24OS2", + "smiles": "c1csc(-c2ccc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)cc3)s2)c1", + "molecularWeight": 572.7540000000002, "SO_mean": 7.978786914, "SO_stdev": 0, "T80_mean": 51.60028334, @@ -24067,9 +24067,9 @@ }, "2:7:0": { "key": "2:7:0", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C16H10OS2", + "smiles": "c1csc(-c2ccc(-c3ccc4occc4c3)s2)c1", + "molecularWeight": 282.389, "SO_mean": 5.899140711249999, "SO_stdev": 1.4189550392556305, "T80_mean": 19.62453866528, @@ -24077,9 +24077,9 @@ }, "2:7:1": { "key": "2:7:1", - "chemicalFormula": "C24H32S3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 416.8, + "chemicalFormula": "C26H22N2O4S2", + "smiles": "CC(C)COc1cc(N)c([N+](=O)[O-])cc1-c1cc2cc(-c3ccc(-c4cccs4)s3)ccc2o1", + "molecularWeight": 490.60600000000017, "SO_mean": 6.774112179, "SO_stdev": 0, "T80_mean": -0.828096715, @@ -24087,9 +24087,9 @@ }, "2:7:2": { "key": "2:7:2", - "chemicalFormula": "C19H21N3S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 355.6, + "chemicalFormula": "C32H36OS3", + "smiles": "CCCCCCCCCCCCc1ccsc1-c1cc2cc(-c3ccc(-c4cccs4)s3)ccc2o1", + "molecularWeight": 532.8400000000001, "SO_mean": 5.143205328, "SO_stdev": 0, "T80_mean": 3.093594815, @@ -24097,9 +24097,9 @@ }, "2:7:3": { "key": "2:7:3", - "chemicalFormula": "C23H23NO3S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 425.6, + "chemicalFormula": "C26H20FNO2S2", + "smiles": "CCCNC(=O)c1cc(F)ccc1-c1cc2cc(-c3ccc(-c4cccs4)s3)ccc2o1", + "molecularWeight": 461.5830000000001, "SO_mean": 3.813826014, "SO_stdev": 0, "T80_mean": 44.88702456, @@ -24107,9 +24107,9 @@ }, "2:7:4": { "key": "2:7:4", - "chemicalFormula": "C19H15NO2S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 353.5, + "chemicalFormula": "C22H13FOS2", + "smiles": "Fc1cccc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)c1", + "molecularWeight": 376.4770000000001, "SO_mean": 5.221339722, "SO_stdev": 0, "T80_mean": 31.42732715, @@ -24117,9 +24117,9 @@ }, "2:7:5": { "key": "2:7:5", - "chemicalFormula": "C32H20S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 468.7, + "chemicalFormula": "C21H17N3O3S3", + "smiles": "CN(C)S(=O)(=O)n1cnc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)c1", + "molecularWeight": 455.5860000000001, "SO_mean": 4.203437885, "SO_stdev": 0, "T80_mean": 39.13676745, @@ -24127,9 +24127,9 @@ }, "2:7:6": { "key": "2:7:6", - "chemicalFormula": "C28H22O2S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 454.7, + "chemicalFormula": "C28H17NO4S2", + "smiles": "O=[N+]([O-])c1ccc(Oc2ccccc2-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)cc1", + "molecularWeight": 495.5810000000002, "SO_mean": 4.84237674, "SO_stdev": 0, "T80_mean": 34.54791737, @@ -24137,9 +24137,9 @@ }, "2:7:7": { "key": "2:7:7", - "chemicalFormula": "C19H15NOS3", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 369.6, + "chemicalFormula": "C27H25N3OS2", + "smiles": "Cc1cc(N2CCN(C)CC2)ncc1-c1cc2cc(-c3ccc(-c4cccs4)s3)ccc2o1", + "molecularWeight": 471.6510000000002, "SO_mean": 5.667768207, "SO_stdev": 0, "T80_mean": 10.70525696, @@ -24147,9 +24147,9 @@ }, "2:7:8": { "key": "2:7:8", - "chemicalFormula": "C20H19NO2S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 381.6, + "chemicalFormula": "C24H16N2O5S2", + "smiles": "COC(=O)c1cc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)c(N)c([N+](=O)[O-])c1", + "molecularWeight": 476.5350000000002, "SO_mean": 5.701610758, "SO_stdev": 0, "T80_mean": 1.320749557, @@ -24157,9 +24157,9 @@ }, "2:7:9": { "key": "2:7:9", - "chemicalFormula": "C26H27NO4S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 481.7, + "chemicalFormula": "C34H23FOS3", + "smiles": "Cc1ccc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)cc1Cc1ccc(-c2ccc(F)cc2)s1", + "molecularWeight": 562.7560000000003, "SO_mean": 5.298860712, "SO_stdev": 0, "T80_mean": 47.14362262, @@ -24167,9 +24167,9 @@ }, "2:7:10": { "key": "2:7:10", - "chemicalFormula": "C28H30S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 430.7, + "chemicalFormula": "C23H12N2O7S2", + "smiles": "O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-c1cc2cc(-c3ccc(-c4cccs4)s3)ccc2o1", + "molecularWeight": 492.4900000000002, "SO_mean": 5.979790998, "SO_stdev": 0, "T80_mean": 13.12406877, @@ -24177,9 +24177,9 @@ }, "2:7:11": { "key": "2:7:11", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C25H15NOS4", + "smiles": "S=c1[nH]c(-c2ccc(-c3cc4cc(-c5ccc(-c6cccs6)s5)ccc4o3)cc2)cs1", + "molecularWeight": 473.6690000000001, "SO_mean": 8.883459323, "SO_stdev": 0, "T80_mean": 20.84224151, @@ -24187,9 +24187,9 @@ }, "2:7:12": { "key": "2:7:12", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C36H26O3S2", + "smiles": "c1ccc(COc2cc(OCc3ccccc3)cc(-c3cc4cc(-c5ccc(-c6cccs6)s5)ccc4o3)c2)cc1", + "molecularWeight": 570.7350000000002, "SO_mean": 4.660188062, "SO_stdev": 0, "T80_mean": 19.31131713, @@ -24197,9 +24197,9 @@ }, "2:7:13": { "key": "2:7:13", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C24H14N2O2S2", + "smiles": "O=c1[nH]cnc2cc(-c3cc4cc(-c5ccc(-c6cccs6)s5)ccc4o3)ccc12", + "molecularWeight": 426.5220000000001, "SO_mean": 6.103917444, "SO_stdev": 0, "T80_mean": 12.78201173, @@ -24207,9 +24207,9 @@ }, "2:7:14": { "key": "2:7:14", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C25H18O4S2", + "smiles": "COC(=O)c1ccc(OC)c(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)c1", + "molecularWeight": 446.5490000000001, "SO_mean": 5.271894385, "SO_stdev": 0, "T80_mean": 23.44159375, @@ -24217,9 +24217,9 @@ }, "2:7:15": { "key": "2:7:15", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H21NO3S2", + "smiles": "CCOC(=O)Cn1ccc2cc(-c3cc4cc(-c5ccc(-c6cccs6)s5)ccc4o3)ccc21", + "molecularWeight": 483.61400000000015, "SO_mean": 5.48095708, "SO_stdev": 0, "T80_mean": 10.34213934, @@ -24227,9 +24227,9 @@ }, "2:7:16": { "key": "2:7:16", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C25H20OS2", + "smiles": "Cc1cc(C)c(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)cc1C", + "molecularWeight": 400.5680000000001, "SO_mean": 4.311479256, "SO_stdev": 0, "T80_mean": 35.66588217, @@ -24237,9 +24237,9 @@ }, "2:7:17": { "key": "2:7:17", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C30H17NO6S3", + "smiles": "Nc1c(S(=O)(=O)O)cc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)c2c1C(=O)c1ccccc1C2=O", + "molecularWeight": 583.6680000000002, "SO_mean": 5.946370316, "SO_stdev": 0, "T80_mean": 0.765556443, @@ -24247,9 +24247,9 @@ }, "2:7:18": { "key": "2:7:18", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C31H27NO4S2", + "smiles": "CC(C)(C)OC(=O)CN1C(=O)CCc2cc(-c3cc4cc(-c5ccc(-c6cccs6)s5)ccc4o3)ccc21", + "molecularWeight": 541.6940000000002, "SO_mean": 6.487479873, "SO_stdev": 0, "T80_mean": 22.98366651, @@ -24257,9 +24257,9 @@ }, "2:7:19": { "key": "2:7:19", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C24H20N2O3S4", + "smiles": "O=S(=O)(c1ccc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)s1)N1CCNCC1", + "molecularWeight": 512.7030000000002, "SO_mean": 7.315398781, "SO_stdev": 0, "T80_mean": 4.49385001, @@ -24267,9 +24267,9 @@ }, "2:7:20": { "key": "2:7:20", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C29H24N2O4S2", + "smiles": "O=C(NC1CCCCC1)c1ccc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)c([N+](=O)[O-])c1", + "molecularWeight": 528.6550000000002, "SO_mean": 6.105842928, "SO_stdev": 0, "T80_mean": 18.54490691, @@ -24277,9 +24277,9 @@ }, "2:7:21": { "key": "2:7:21", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C38H33FN4O3S2", + "smiles": "COc1cc2c(Nc3ccc(-c4cc5cc(-c6ccc(-c7cccs7)s6)ccc5o4)cc3F)ncnc2cc1OCC1CCN(C)CC1", + "molecularWeight": 676.8389999999997, "SO_mean": 11.75919064, "SO_stdev": 0, "T80_mean": 15.79849029, @@ -24287,9 +24287,9 @@ }, "2:7:22": { "key": "2:7:22", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C30H22N2O4S2", + "smiles": "COc1ccc(CNc2ccc([N+](=O)[O-])cc2-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)cc1", + "molecularWeight": 538.6500000000002, "SO_mean": 6.723482281, "SO_stdev": 0, "T80_mean": 9.376731205, @@ -24297,9 +24297,9 @@ }, "2:7:23": { "key": "2:7:23", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C27H19NO3S2", + "smiles": "CCOC(=O)c1[nH]c2ccccc2c1-c1cc2cc(-c3ccc(-c4cccs4)s3)ccc2o1", + "molecularWeight": 469.58700000000016, "SO_mean": 6.667168875, "SO_stdev": 0, "T80_mean": 3.990802652, @@ -24307,9 +24307,9 @@ }, "2:7:24": { "key": "2:7:24", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C29H18FNO2S2", + "smiles": "O=C(Nc1ccccc1)c1cc(F)ccc1-c1cc2cc(-c3ccc(-c4cccs4)s3)ccc2o1", + "molecularWeight": 495.60000000000014, "SO_mean": 4.169812805, "SO_stdev": 0, "T80_mean": 34.28576989, @@ -24317,9 +24317,9 @@ }, "2:7:25": { "key": "2:7:25", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C27H19NO2S3", + "smiles": "COc1ccc(-c2csc(C)n2)cc1-c1cc2cc(-c3ccc(-c4cccs4)s3)ccc2o1", + "molecularWeight": 485.65500000000014, "SO_mean": 5.655328626, "SO_stdev": 0, "T80_mean": 7.110593485, @@ -24327,9 +24327,9 @@ }, "2:7:26": { "key": "2:7:26", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C30H17N3O4S2", + "smiles": "O=[N+]([O-])c1cccc(-c2nc(-c3ccc(-c4cc5cc(-c6ccc(-c7cccs7)s6)ccc5o4)cc3)no2)c1", + "molecularWeight": 547.6170000000002, "SO_mean": 8.300240165, "SO_stdev": 0, "T80_mean": 13.14249816, @@ -24337,9 +24337,9 @@ }, "2:7:27": { "key": "2:7:27", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C40H24OS2", + "smiles": "c1csc(-c2ccc(-c3ccc4oc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)cc4c3)s2)c1", + "molecularWeight": 584.7650000000002, "SO_mean": 6.037593912, "SO_stdev": 0, "T80_mean": 18.6431114, @@ -24347,9 +24347,9 @@ }, "2:7:28": { "key": "2:7:28", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C31H19NO3S2", + "smiles": "Cc1cc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)c2c(c1N)C(=O)c1ccccc1C2=O", + "molecularWeight": 517.6310000000003, "SO_mean": 5.95078581, "SO_stdev": 0, "T80_mean": 13.31773645, @@ -24357,9 +24357,9 @@ }, "2:7:29": { "key": "2:7:29", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C21H14OS3", + "smiles": "Cc1ccc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)s1", + "molecularWeight": 378.54300000000006, "SO_mean": 6.199109914, "SO_stdev": 0, "T80_mean": 16.246833, @@ -24367,9 +24367,9 @@ }, "2:7:30": { "key": "2:7:30", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C31H24O3S2", + "smiles": "c1ccc(COCCOc2ccccc2-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)cc1", + "molecularWeight": 508.6640000000002, "SO_mean": 4.958223129, "SO_stdev": 0, "T80_mean": 31.16796201, @@ -24377,9 +24377,9 @@ }, "2:7:31": { "key": "2:7:31", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C38H26N2OS2", + "smiles": "c1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(-c3cc4cc(-c5ccc(-c6cccs6)s5)ccc4o3)c2)cc1", + "molecularWeight": 590.7730000000003, "SO_mean": 4.812923439, "SO_stdev": 0, "T80_mean": 33.71035006, @@ -24387,9 +24387,9 @@ }, "2:7:32": { "key": "2:7:32", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C25H16N2OS2", + "smiles": "Nc1ccc2cccc(-c3cc4cc(-c5ccc(-c6cccs6)s5)ccc4o3)c2n1", + "molecularWeight": 424.55000000000007, "SO_mean": 6.650744925, "SO_stdev": 0, "T80_mean": 11.08851364, @@ -24397,9 +24397,9 @@ }, "2:7:33": { "key": "2:7:33", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C30H27NO5S2", + "smiles": "CC(C)(C)OC(=O)NC(Cc1ccc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)cc1)C(=O)O", + "molecularWeight": 545.6820000000002, "SO_mean": 6.052133484, "SO_stdev": 0, "T80_mean": 39.49834596, @@ -24407,9 +24407,9 @@ }, "2:7:34": { "key": "2:7:34", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C36H22OS2", + "smiles": "c1ccc(-c2c3ccccc3c(-c3cc4cc(-c5ccc(-c6cccs6)s5)ccc4o3)c3ccccc23)cc1", + "molecularWeight": 534.7050000000002, "SO_mean": 5.705444657, "SO_stdev": 0, "T80_mean": 9.630304588, @@ -24417,9 +24417,9 @@ }, "2:7:35": { "key": "2:7:35", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H18O3S3", + "smiles": "O=S(=O)(c1ccccc1)c1ccc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)cc1", + "molecularWeight": 498.65000000000015, "SO_mean": 6.233501785, "SO_stdev": 0, "T80_mean": 34.79555977, @@ -24427,9 +24427,9 @@ }, "2:7:36": { "key": "2:7:36", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C27H22F3NO4S3", + "smiles": "CCN(CC)S(=O)(=O)c1ccc(OC(F)(F)F)cc1-c1cc2cc(-c3ccc(-c4cccs4)s3)ccc2o1", + "molecularWeight": 577.6710000000002, "SO_mean": 3.992112118, "SO_stdev": 0, "T80_mean": 29.59933151, @@ -24437,9 +24437,9 @@ }, "2:7:37": { "key": "2:7:37", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C24H15FO4S2", + "smiles": "O=C(O)COc1cc(F)ccc1-c1cc2cc(-c3ccc(-c4cccs4)s3)ccc2o1", + "molecularWeight": 450.5120000000001, "SO_mean": 5.466009975, "SO_stdev": 0, "T80_mean": 35.78620591, @@ -24447,9 +24447,9 @@ }, "2:7:38": { "key": "2:7:38", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C30H25NO4S2", + "smiles": "COc1ccc2c(c1)c(-c1cc3cc(-c4ccc(-c5cccs5)s4)ccc3o1)cn2C(=O)OC(C)(C)C", + "molecularWeight": 527.6670000000001, "SO_mean": 5.777095146, "SO_stdev": 0, "T80_mean": -1.211277018, @@ -24457,9 +24457,9 @@ }, "2:7:39": { "key": "2:7:39", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C23H13FN2OS2", + "smiles": "N#Cc1ccc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)c(F)c1N", + "molecularWeight": 416.5020000000001, "SO_mean": 6.895169851, "SO_stdev": 0, "T80_mean": 5.16330673, @@ -24467,9 +24467,9 @@ }, "2:7:40": { "key": "2:7:40", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C26H16OS2", + "smiles": "c1csc(-c2ccc(-c3ccc4oc(-c5ccc6ccccc6c5)cc4c3)s2)c1", + "molecularWeight": 408.5470000000001, "SO_mean": 6.418037422, "SO_stdev": 0, "T80_mean": 25.02898739, @@ -24477,9 +24477,9 @@ }, "2:7:41": { "key": "2:7:41", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C22H15N3O3S2", + "smiles": "COC(=O)c1nc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)cnc1N", + "molecularWeight": 433.5140000000001, "SO_mean": 6.880073684, "SO_stdev": 0, "T80_mean": 23.20430212, @@ -24487,9 +24487,9 @@ }, "2:7:42": { "key": "2:7:42", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C26H20N2O3S2", + "smiles": "O=[N+]([O-])c1ccc(N2CCCC2)c(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)c1", + "molecularWeight": 472.59100000000007, "SO_mean": 5.657248439, "SO_stdev": 0, "T80_mean": 5.259701318, @@ -24497,9 +24497,9 @@ }, "2:7:43": { "key": "2:7:43", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C24H18N2OS3", + "smiles": "CNC(=S)Nc1ccccc1-c1cc2cc(-c3ccc(-c4cccs4)s3)ccc2o1", + "molecularWeight": 446.6220000000001, "SO_mean": 4.271636974, "SO_stdev": 0, "T80_mean": 10.62235523, @@ -24507,9 +24507,9 @@ }, "2:7:44": { "key": "2:7:44", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C22H14N4OS2", + "smiles": "Cc1cc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)c2nnnn2c1", + "molecularWeight": 414.5150000000001, "SO_mean": 6.448031268, "SO_stdev": 0, "T80_mean": 16.56018265, @@ -24517,9 +24517,9 @@ }, "2:7:45": { "key": "2:7:45", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C30H18OS2", + "smiles": "c1csc(-c2ccc(-c3ccc4oc(-c5ccc6cc7ccccc7cc6c5)cc4c3)s2)c1", + "molecularWeight": 458.60700000000014, "SO_mean": 9.397995407, "SO_stdev": 0, "T80_mean": 4.620332257, @@ -24527,9 +24527,9 @@ }, "2:7:46": { "key": "2:7:46", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C40H28OS2Si", + "smiles": "c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3cc4cc(-c5ccc(-c6cccs6)s5)ccc4o3)c2)cc1", + "molecularWeight": 616.8830000000003, "SO_mean": 5.516819046, "SO_stdev": 0, "T80_mean": 37.96552358, @@ -24537,9 +24537,9 @@ }, "2:7:47": { "key": "2:7:47", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C20H12O2S2", + "smiles": "c1coc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)c1", + "molecularWeight": 348.44800000000004, "SO_mean": 5.249477276, "SO_stdev": 0, "T80_mean": 20.86020794, @@ -24547,9 +24547,9 @@ }, "2:7:48": { "key": "2:7:48", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C21H15N3OS2", + "smiles": "Nc1cnc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)cc1N", + "molecularWeight": 389.5050000000001, "SO_mean": 5.550662975, "SO_stdev": 0, "T80_mean": 16.00906998, @@ -24557,9 +24557,9 @@ }, "2:7:49": { "key": "2:7:49", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C27H24N2O3S3", + "smiles": "CN1CCN(S(=O)(=O)c2ccc(-c3cc4cc(-c5ccc(-c6cccs6)s5)ccc4o3)cc2)CC1", + "molecularWeight": 520.7010000000001, "SO_mean": 6.556675288, "SO_stdev": 0, "T80_mean": 31.57767211, @@ -24567,9 +24567,9 @@ }, "2:7:50": { "key": "2:7:50", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C21H15N3OS2", + "smiles": "Cc1nc(N)ncc1-c1cc2cc(-c3ccc(-c4cccs4)s3)ccc2o1", + "molecularWeight": 389.50500000000005, "SO_mean": 4.966744191, "SO_stdev": 0, "T80_mean": 4.848344036, @@ -24577,9 +24577,9 @@ }, "2:7:51": { "key": "2:7:51", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C23H12F4O2S2", + "smiles": "Fc1cc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)ccc1OC(F)(F)F", + "molecularWeight": 460.4730000000001, "SO_mean": 5.198395946, "SO_stdev": 0, "T80_mean": 37.32586916, @@ -24587,9 +24587,9 @@ }, "2:7:52": { "key": "2:7:52", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C29H19FO3S2", + "smiles": "Oc1c(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)ccc(OCc2ccccc2)c1F", + "molecularWeight": 498.6000000000002, "SO_mean": 6.164449011, "SO_stdev": 0, "T80_mean": 27.56593653, @@ -24597,9 +24597,9 @@ }, "2:7:53": { "key": "2:7:53", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C25H19NO3S3", + "smiles": "O=S(=O)(c1cccc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)c1)N1CCC1", + "molecularWeight": 477.6320000000002, "SO_mean": 5.236408556, "SO_stdev": 0, "T80_mean": 28.37777324, @@ -24607,9 +24607,9 @@ }, "2:7:54": { "key": "2:7:54", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C26H19N3O2S2", + "smiles": "NCc1nc(Cc2ccccc2-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)no1", + "molecularWeight": 469.5910000000001, "SO_mean": 3.529933871, "SO_stdev": 0, "T80_mean": 32.75655436, @@ -24617,9 +24617,9 @@ }, "2:7:55": { "key": "2:7:55", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C24H12F3NOS2", + "smiles": "N#Cc1ccc(C(F)(F)F)cc1-c1cc2cc(-c3ccc(-c4cccs4)s3)ccc2o1", + "molecularWeight": 451.49400000000014, "SO_mean": 5.437775294, "SO_stdev": 0, "T80_mean": -0.677746757, @@ -24627,9 +24627,9 @@ }, "2:7:56": { "key": "2:7:56", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C23H14N2OS2", + "smiles": "N#Cc1cc(N)ccc1-c1cc2cc(-c3ccc(-c4cccs4)s3)ccc2o1", + "molecularWeight": 398.51200000000006, "SO_mean": 7.116285243, "SO_stdev": 0, "T80_mean": 11.10156913, @@ -24637,9 +24637,9 @@ }, "2:7:57": { "key": "2:7:57", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C23H12F3NO3S2", + "smiles": "O=[N+]([O-])c1cc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)cc(C(F)(F)F)c1", + "molecularWeight": 471.4810000000001, "SO_mean": 5.785311937, "SO_stdev": 0, "T80_mean": -2.199170519, @@ -24647,9 +24647,9 @@ }, "2:7:58": { "key": "2:7:58", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C25H14N2O3S2", + "smiles": "O=[N+]([O-])c1ccc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)c2cccnc12", + "molecularWeight": 454.5320000000001, "SO_mean": 6.715023441, "SO_stdev": 0, "T80_mean": 7.524299691, @@ -24657,9 +24657,9 @@ }, "2:7:59": { "key": "2:7:59", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C25H20O3S3", + "smiles": "CCCS(=O)(=O)c1cccc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)c1", + "molecularWeight": 464.63300000000015, "SO_mean": 5.503504186, "SO_stdev": 0, "T80_mean": 25.12297445, @@ -24667,9 +24667,9 @@ }, "2:7:60": { "key": "2:7:60", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C21H9F4NOS2", + "smiles": "Fc1nc(F)c(F)c(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)c1F", + "molecularWeight": 431.4350000000001, "SO_mean": 5.777024816, "SO_stdev": 0, "T80_mean": 3.447561258, @@ -24677,9 +24677,9 @@ }, "2:7:61": { "key": "2:7:61", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C24H18N2O3S2", + "smiles": "COC(=O)c1cc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)cc(N)c1N", + "molecularWeight": 446.55300000000017, "SO_mean": 6.557804221, "SO_stdev": 0, "T80_mean": 13.75236457, @@ -24687,9 +24687,9 @@ }, "2:7:62": { "key": "2:7:62", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C30H29N3O5S2", + "smiles": "CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)cn1", + "molecularWeight": 575.7120000000002, "SO_mean": 5.931665908, "SO_stdev": 0, "T80_mean": 7.284707955, @@ -24697,9 +24697,9 @@ }, "2:7:63": { "key": "2:7:63", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C30H18FNOS2", + "smiles": "Fc1ccccc1-c1cc2cc(-c3cc4cc(-c5ccc(-c6cccs6)s5)ccc4o3)ccc2[nH]1", + "molecularWeight": 491.61200000000014, "SO_mean": 8.364971409, "SO_stdev": 0, "T80_mean": 28.93976736, @@ -24707,9 +24707,9 @@ }, "2:7:64": { "key": "2:7:64", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C32H28O2S2", + "smiles": "Oc1ccc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)cc1C12CC3CC(CC(C3)C1)C2", + "molecularWeight": 508.70800000000037, "SO_mean": 6.280407452, "SO_stdev": 0, "T80_mean": 18.02597796, @@ -24717,9 +24717,9 @@ }, "2:7:65": { "key": "2:7:65", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C26H16N2O2S2", + "smiles": "c1cncc(Oc2ccc(-c3cc4cc(-c5ccc(-c6cccs6)s5)ccc4o3)cn2)c1", + "molecularWeight": 452.56000000000006, "SO_mean": 5.2860282, "SO_stdev": 0, "T80_mean": 32.50052304, @@ -24727,9 +24727,9 @@ }, "2:7:66": { "key": "2:7:66", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C25H15FO3S2", + "smiles": "O=C(O)C=Cc1ccc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)c(F)c1", + "molecularWeight": 446.52400000000006, "SO_mean": 9.251901551, "SO_stdev": 0, "T80_mean": 4.033036377, @@ -24737,9 +24737,9 @@ }, "2:7:67": { "key": "2:7:67", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C27H25NO3S3", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)c1", + "molecularWeight": 507.70200000000017, "SO_mean": 5.256929713, "SO_stdev": 0, "T80_mean": 24.37398605, @@ -24747,9 +24747,9 @@ }, "2:7:68": { "key": "2:7:68", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C29H16F3NO4S2", + "smiles": "O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)cc1", + "molecularWeight": 563.5780000000002, "SO_mean": 5.992950823, "SO_stdev": 0, "T80_mean": 20.35645571, @@ -24757,9 +24757,9 @@ }, "2:7:69": { "key": "2:7:69", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C20H10N2OS3", + "smiles": "N#Cc1csc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)n1", + "molecularWeight": 390.51400000000007, "SO_mean": 6.00316207, "SO_stdev": 0, "T80_mean": 6.411414589, @@ -24767,9 +24767,9 @@ }, "2:7:70": { "key": "2:7:70", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C29H27NO3S2", + "smiles": "CC(NC(=O)OC(C)(C)C)c1ccc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)cc1", + "molecularWeight": 501.6730000000002, "SO_mean": 5.647710107, "SO_stdev": 0, "T80_mean": 38.2245352, @@ -24777,9 +24777,9 @@ }, "2:7:71": { "key": "2:7:71", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C29H23NO3S2", + "smiles": "CC(C)(C)OC(=O)n1ccc2ccc(-c3cc4cc(-c5ccc(-c6cccs6)s5)ccc4o3)cc21", + "molecularWeight": 497.6410000000002, "SO_mean": 6.95049561, "SO_stdev": 0, "T80_mean": 17.34479554, @@ -24787,9 +24787,9 @@ }, "2:7:72": { "key": "2:7:72", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C27H17NO3S3", + "smiles": "O=C(O)c1csc(Cc2ccccc2-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)n1", + "molecularWeight": 499.6380000000002, "SO_mean": 3.481569315, "SO_stdev": 0, "T80_mean": 30.77449135, @@ -24797,9 +24797,9 @@ }, "2:7:73": { "key": "2:7:73", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H28OS3", + "smiles": "CCCCCCCCc1ccsc1-c1cc2cc(-c3ccc(-c4cccs4)s3)ccc2o1", + "molecularWeight": 476.7320000000002, "SO_mean": 4.907513591, "SO_stdev": 0, "T80_mean": 10.16945539, @@ -24807,9 +24807,9 @@ }, "2:7:74": { "key": "2:7:74", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C34H31NO5S2", + "smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(-c3cc4cc(-c5ccc(-c6cccs6)s5)ccc4o3)ccc1O2", + "molecularWeight": 597.7580000000002, "SO_mean": 5.863667452, "SO_stdev": 0, "T80_mean": 1.886150882, @@ -24817,9 +24817,9 @@ }, "2:7:75": { "key": "2:7:75", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C25H21NO4S3", + "smiles": "CCNS(=O)(=O)c1cc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)ccc1OC", + "molecularWeight": 495.6470000000002, "SO_mean": 5.167919097, "SO_stdev": 0, "T80_mean": 15.41412988, @@ -24827,9 +24827,9 @@ }, "2:7:76": { "key": "2:7:76", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C27H24OS3", + "smiles": "CCCCSCc1ccccc1-c1cc2cc(-c3ccc(-c4cccs4)s3)ccc2o1", + "molecularWeight": 460.68900000000014, "SO_mean": 3.452825018, "SO_stdev": 0, "T80_mean": 33.59793615, @@ -24837,9 +24837,9 @@ }, "2:7:77": { "key": "2:7:77", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C35H26N2O4S2", + "smiles": "Cc1noc(-c2ccc(-c3cc4cc(-c5ccc(-c6cccs6)s5)ccc4o3)cc2)c1NC(=O)OC(C)c1ccccc1", + "molecularWeight": 602.7370000000002, "SO_mean": 8.105397473, "SO_stdev": 0, "T80_mean": 24.7327682, @@ -24847,9 +24847,9 @@ }, "2:7:78": { "key": "2:7:78", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C19H13N3OS2", + "smiles": "Nc1cc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)[nH]n1", + "molecularWeight": 363.46700000000004, "SO_mean": 4.16079824, "SO_stdev": 0, "T80_mean": 10.31199259, @@ -24857,9 +24857,9 @@ }, "2:7:79": { "key": "2:7:79", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C40H44OS2", + "smiles": "c1csc(-c2ccc(-c3ccc4oc(-c5c(C6CCCCC6)cc(C6CCCCC6)cc5C5CCCCC5)cc4c3)s2)c1", + "molecularWeight": 604.9250000000005, "SO_mean": 3.010725112, "SO_stdev": 0, "T80_mean": 26.88481326, @@ -24867,9 +24867,9 @@ }, "2:7:80": { "key": "2:7:80", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C27H24N2O3S3", + "smiles": "CC(C)(C)OC(=O)N1CCc2nc(-c3cc4cc(-c5ccc(-c6cccs6)s5)ccc4o3)sc2C1", + "molecularWeight": 520.7010000000001, "SO_mean": 6.279413913, "SO_stdev": 0, "T80_mean": 20.48050365, @@ -24877,9 +24877,9 @@ }, "2:7:81": { "key": "2:7:81", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C22H14O3S2", + "smiles": "Oc1ccc(O)c(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)c1", + "molecularWeight": 390.48500000000007, "SO_mean": 5.352805428, "SO_stdev": 0, "T80_mean": 9.209610359, @@ -24887,9 +24887,9 @@ }, "2:7:82": { "key": "2:7:82", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C30H25FN2OS2", + "smiles": "Cc1nc2cc(-c3cc4cc(-c5ccc(-c6cccs6)s5)ccc4o3)c(F)cc2n1C1CCCCC1", + "molecularWeight": 512.6750000000003, "SO_mean": 5.828703924, "SO_stdev": 0, "T80_mean": 13.41350295, @@ -24897,9 +24897,9 @@ }, "2:7:83": { "key": "2:7:83", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C34H23NOS2", + "smiles": "c1ccc(N(c2ccccc2)c2ccc(-c3cc4cc(-c5ccc(-c6cccs6)s5)ccc4o3)cc2)cc1", + "molecularWeight": 525.6980000000002, "SO_mean": 9.507076571, "SO_stdev": 0, "T80_mean": 22.09847239, @@ -24907,9 +24907,9 @@ }, "2:7:84": { "key": "2:7:84", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H25NO3S2", + "smiles": "Cc1ccc(NC(=O)OC(C)(C)C)cc1-c1cc2cc(-c3ccc(-c4cccs4)s3)ccc2o1", + "molecularWeight": 487.6460000000002, "SO_mean": 4.588606089, "SO_stdev": 0, "T80_mean": 8.85069679, @@ -24917,9 +24917,9 @@ }, "2:7:85": { "key": "2:7:85", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H23NO4S2", + "smiles": "COC(=O)c1ccc(N2CCOCC2)c(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)c1", + "molecularWeight": 501.62900000000013, "SO_mean": 4.764409159, "SO_stdev": 0, "T80_mean": 20.14147485, @@ -24927,9 +24927,9 @@ }, "2:7:86": { "key": "2:7:86", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C26H20O4S2", + "smiles": "CCOC(=O)COc1ccccc1-c1cc2cc(-c3ccc(-c4cccs4)s3)ccc2o1", + "molecularWeight": 460.57600000000014, "SO_mean": 5.301222154, "SO_stdev": 0, "T80_mean": 27.94240029, @@ -24937,9 +24937,9 @@ }, "2:7:87": { "key": "2:7:87", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C25H18OS2", + "smiles": "C=CCc1ccc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)cc1", + "molecularWeight": 398.552, "SO_mean": 5.966984727, "SO_stdev": 0, "T80_mean": 46.95955356, @@ -24947,9 +24947,9 @@ }, "2:7:88": { "key": "2:7:88", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C27H21NO2S2", + "smiles": "O=Cc1c(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)cccc1N1CCCC1", + "molecularWeight": 455.60400000000027, "SO_mean": 6.237607879, "SO_stdev": 0, "T80_mean": 7.285709888, @@ -24957,9 +24957,9 @@ }, "2:7:89": { "key": "2:7:89", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C31H32OS2", + "smiles": "CCCCCCCCCc1ccc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)cc1", + "molecularWeight": 484.73000000000013, "SO_mean": 4.760038194, "SO_stdev": 0, "T80_mean": 45.48426658, @@ -24967,9 +24967,9 @@ }, "2:7:90": { "key": "2:7:90", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C26H20O4S2", + "smiles": "CCOc1c(OC)cc(C=O)cc1-c1cc2cc(-c3ccc(-c4cccs4)s3)ccc2o1", + "molecularWeight": 460.57600000000014, "SO_mean": 4.590630237, "SO_stdev": 0, "T80_mean": 9.153453292, @@ -24977,9 +24977,9 @@ }, "2:7:91": { "key": "2:7:91", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C36H34OS2", + "smiles": "CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)cc1", + "molecularWeight": 546.8010000000002, "SO_mean": 4.599279351, "SO_stdev": 0, "T80_mean": 37.67057051, @@ -24987,9 +24987,9 @@ }, "2:7:92": { "key": "2:7:92", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H24O4S2", + "smiles": "COC(=O)c1cc(OCC(C)C)cc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)c1", + "molecularWeight": 488.63000000000017, "SO_mean": 5.020361111, "SO_stdev": 0, "T80_mean": 8.490782526, @@ -24997,9 +24997,9 @@ }, "2:7:93": { "key": "2:7:93", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C29H19FO2S2", + "smiles": "OC(c1ccc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)cc1)c1cccc(F)c1", + "molecularWeight": 482.6010000000001, "SO_mean": 5.463520798, "SO_stdev": 0, "T80_mean": 43.76205467, @@ -25007,9 +25007,9 @@ }, "2:7:94": { "key": "2:7:94", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C29H28N2O5S3", + "smiles": "CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)cc1", + "molecularWeight": 580.7530000000003, "SO_mean": 6.07256684, "SO_stdev": 0, "T80_mean": 28.01945964, @@ -25017,9 +25017,9 @@ }, "2:7:95": { "key": "2:7:95", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C30H19F3O2S2", + "smiles": "FC(F)(F)c1ccc(OCc2ccccc2)c(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)c1", + "molecularWeight": 532.6080000000002, "SO_mean": 4.908479801, "SO_stdev": 0, "T80_mean": 23.46027252, @@ -25027,9 +25027,9 @@ }, "2:7:96": { "key": "2:7:96", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C30H16O3S2", + "smiles": "O=C1c2ccccc2C(=O)c2cc(-c3cc4cc(-c5ccc(-c6cccs6)s5)ccc4o3)ccc21", + "molecularWeight": 488.5890000000001, "SO_mean": 8.562770707, "SO_stdev": 0, "T80_mean": 14.39717517, @@ -25037,9 +25037,9 @@ }, "2:7:97": { "key": "2:7:97", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C28H26N2O4S2", + "smiles": "CCCNc1cc(OCCC)c(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)cc1[N+](=O)[O-]", + "molecularWeight": 518.6600000000002, "SO_mean": 7.513990692, "SO_stdev": 0, "T80_mean": -0.139123846, @@ -25047,9 +25047,9 @@ }, "2:7:98": { "key": "2:7:98", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C23H15NO2S2", + "smiles": "NC(=O)c1ccc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)cc1", + "molecularWeight": 401.51200000000006, "SO_mean": 5.781340139, "SO_stdev": 0, "T80_mean": 38.51088145, @@ -25057,9 +25057,9 @@ }, "2:7:99": { "key": "2:7:99", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C25H18O4S2", + "smiles": "COc1cc(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)ccc1CC(=O)O", + "molecularWeight": 446.5490000000002, "SO_mean": 5.482582024, "SO_stdev": 0, "T80_mean": 24.37883465, @@ -25067,9 +25067,9 @@ }, "2:7:100": { "key": "2:7:100", - "chemicalFormula": "C8H5S2", - "smiles": "C1(C2=CC=CS2)=CC=[C-]S1", - "molecularWeight": 165.3, + "chemicalFormula": "C41H24O2S2", + "smiles": "c1csc(-c2ccc(-c3ccc4oc(-c5ccc6c(c5)C5(c7ccccc7Oc7ccccc75)c5ccccc5-6)cc4c3)s2)c1", + "molecularWeight": 612.7750000000002, "SO_mean": 9.060337226, "SO_stdev": 0, "T80_mean": 26.0891457, @@ -25077,9 +25077,9 @@ }, "3:0:0": { "key": "3:0:0", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C24H35BO2S2", + "smiles": "Bc3cc2c(OC(CC)CCCC)c1sccc1c(OC(CC)CCCC)c2s3", + "molecularWeight": 430.4880000000003, "SO_mean": 6.438851916113751, "SO_stdev": 3.1369138447454623, "T80_mean": 9.36568023874375, @@ -25087,9 +25087,9 @@ }, "3:0:1": { "key": "3:0:1", - "chemicalFormula": "C16H27S", - "smiles": "CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 251.5, + "chemicalFormula": "C34H46N2O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc([N+](=O)[O-])c(N)cc3OCC(C)C)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 626.8850000000002, "SO_mean": 7.174929759375, "SO_stdev": 3.2335541830224552, "T80_mean": 12.876024128875, @@ -25097,9 +25097,9 @@ }, "3:0:2": { "key": "3:0:2", - "chemicalFormula": "C11H16N3", - "smiles": "CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 190.3, + "chemicalFormula": "C40H60O2S3", + "smiles": "CCCCCCCCCCCCc1ccsc1-c1cc2c(OC(CC)CCCC)c3sccc3c(OC(CC)CCCC)c2s1", + "molecularWeight": 669.119, "SO_mean": 5.355243169125, "SO_stdev": 2.9541402567615447, "T80_mean": 7.30638355575, @@ -25107,9 +25107,9 @@ }, "3:0:3": { "key": "3:0:3", - "chemicalFormula": "C15H18NO3", - "smiles": "CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 260.3, + "chemicalFormula": "C34H44FNO3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(F)cc3C(=O)NCCC)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 597.8620000000004, "SO_mean": 4.3505382445, "SO_stdev": 2.637847749761382, "T80_mean": 9.90751781125, @@ -25117,9 +25117,9 @@ }, "3:0:4": { "key": "3:0:4", - "chemicalFormula": "C11H10NO2", - "smiles": "CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 188.2, + "chemicalFormula": "C30H37FO2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(F)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 512.7560000000003, "SO_mean": 5.80671455925, "SO_stdev": 3.1913205623536185, "T80_mean": 10.030932062125, @@ -25127,9 +25127,9 @@ }, "3:0:5": { "key": "3:0:5", - "chemicalFormula": "C24H15", - "smiles": "C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 303.4, + "chemicalFormula": "C29H41N3O4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cn(S(=O)(=O)N(C)C)cn3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 591.8650000000004, "SO_mean": 5.56871881375, "SO_stdev": 3.246691854012679, "T80_mean": 8.38904816525, @@ -25137,9 +25137,9 @@ }, "3:0:6": { "key": "3:0:6", - "chemicalFormula": "C20H17O2", - "smiles": "C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 289.4, + "chemicalFormula": "C36H41NO5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccccc3Oc3ccc([N+](=O)[O-])cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 631.8600000000001, "SO_mean": 5.115846492875, "SO_stdev": 2.9599972311430744, "T80_mean": 13.246452872875, @@ -25147,9 +25147,9 @@ }, "3:0:7": { "key": "3:0:7", - "chemicalFormula": "C11H10NOS", - "smiles": "COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 204.3, + "chemicalFormula": "C35H49N3O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cnc(N4CCN(C)CC4)cc3C)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 607.9300000000004, "SO_mean": 6.689924089625, "SO_stdev": 3.0851331836623577, "T80_mean": 7.993243135625, @@ -25157,9 +25157,9 @@ }, "3:0:8": { "key": "3:0:8", - "chemicalFormula": "C12H14NO2", - "smiles": "CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 216.3, + "chemicalFormula": "C32H40N2O6S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc(C(=O)OC)cc([N+](=O)[O-])c3N)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 612.8140000000002, "SO_mean": 5.896752675, "SO_stdev": 2.461904046550233, "T80_mean": 8.54735172275, @@ -25167,9 +25167,9 @@ }, "3:0:9": { "key": "3:0:9", - "chemicalFormula": "C18H22NO4", - "smiles": "CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 316.4, + "chemicalFormula": "C42H47FO2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(C)c(Cc4ccc(-c5ccc(F)cc5)s4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 699.0349999999997, "SO_mean": 6.58514648225, "SO_stdev": 2.8593797740280547, "T80_mean": 23.78712017625, @@ -25177,9 +25177,9 @@ }, "3:0:10": { "key": "3:0:10", - "chemicalFormula": "C20H25", - "smiles": "CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 265.4, + "chemicalFormula": "C31H36N2O8S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3c(C(=O)O)cc([N+](=O)[O-])cc3[N+](=O)[O-])sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 628.7690000000001, "SO_mean": 5.145589963125, "SO_stdev": 2.580584272943528, "T80_mean": 17.892894678, @@ -25187,9 +25187,9 @@ }, "3:0:11": { "key": "3:0:11", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C33H39NO2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4csc(=S)[nH]4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 609.9480000000002, "SO_mean": 8.97138919075, "SO_stdev": 3.353058790904026, "T80_mean": 2.967275569625, @@ -25197,9 +25197,9 @@ }, "3:0:12": { "key": "3:0:12", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H50O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 707.0139999999998, "SO_mean": 6.1931407795, "SO_stdev": 3.222723063452255, "T80_mean": 6.4846184696249995, @@ -25207,9 +25207,9 @@ }, "3:0:13": { "key": "3:0:13", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C32H38N2O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4c(=O)[nH]cnc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 562.8010000000004, "SO_mean": 7.0284904825000005, "SO_stdev": 3.5104800379792103, "T80_mean": 6.665943534, @@ -25217,9 +25217,9 @@ }, "3:0:14": { "key": "3:0:14", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C33H42O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc(C(=O)OC)ccc3OC)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 582.8280000000003, "SO_mean": 5.78174730625, "SO_stdev": 2.869325963593289, "T80_mean": 9.185944641875, @@ -25227,9 +25227,9 @@ }, "3:0:15": { "key": "3:0:15", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C36H45NO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4c(ccn4CC(=O)OCC)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 619.8930000000003, "SO_mean": 6.412600913875, "SO_stdev": 3.0980746261925187, "T80_mean": 7.530590542, @@ -25237,9 +25237,9 @@ }, "3:0:16": { "key": "3:0:16", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C33H44O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc(C)c(C)cc3C)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 536.8470000000003, "SO_mean": 4.870861419125, "SO_stdev": 2.5963308197225694, "T80_mean": 12.117022053375, @@ -25247,9 +25247,9 @@ }, "3:0:17": { "key": "3:0:17", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C38H41NO7S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 719.9469999999999, "SO_mean": 6.411275897875, "SO_stdev": 2.7439169731401094, "T80_mean": 14.605128466375, @@ -25257,9 +25257,9 @@ }, "3:0:18": { "key": "3:0:18", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C39H51NO5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4c(c3)CCC(=O)N4CC(=O)OC(C)(C)C)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 677.973, "SO_mean": 7.1383145885, "SO_stdev": 3.4532953881149453, "T80_mean": 8.088758137, @@ -25267,9 +25267,9 @@ }, "3:0:19": { "key": "3:0:19", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C32H44N2O4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(S(=O)(=O)N4CCNCC4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 648.9820000000001, "SO_mean": 7.614387037, "SO_stdev": 3.076738254660812, "T80_mean": 5.9044709035, @@ -25277,9 +25277,9 @@ }, "3:0:20": { "key": "3:0:20", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C37H48N2O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(C(=O)NC4CCCCC4)cc3[N+](=O)[O-])sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 664.9340000000001, "SO_mean": 6.0556667805, "SO_stdev": 2.7902984175110648, "T80_mean": 7.671884411125, @@ -25287,9 +25287,9 @@ }, "3:0:21": { "key": "3:0:21", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C46H57FN4O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(Nc4ncnc5cc(OCC6CCN(C)CC6)c(OC)cc45)c(F)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 813.118, "SO_mean": 10.64205349825, "SO_stdev": 3.000403866963597, "T80_mean": 10.230757388375, @@ -25297,9 +25297,9 @@ }, "3:0:22": { "key": "3:0:22", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C38H46N2O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc([N+](=O)[O-])ccc3NCc3ccc(OC)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 674.9289999999999, "SO_mean": 6.78600125525, "SO_stdev": 2.4371934863036104, "T80_mean": 7.401668365, @@ -25307,9 +25307,9 @@ }, "3:0:23": { "key": "3:0:23", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C35H43NO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3c(C(=O)OCC)[nH]c4ccccc34)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 605.8660000000002, "SO_mean": 6.2361855757499995, "SO_stdev": 2.6837011629618432, "T80_mean": -0.423864976375, @@ -25317,9 +25317,9 @@ }, "3:0:24": { "key": "3:0:24", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C37H42FNO3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(F)cc3C(=O)Nc3ccccc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 631.8790000000001, "SO_mean": 4.1613943275, "SO_stdev": 2.448976086605437, "T80_mean": 12.43274605875, @@ -25327,9 +25327,9 @@ }, "3:0:25": { "key": "3:0:25", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C35H43NO3S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc(-c4csc(C)n4)ccc3OC)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 621.9340000000002, "SO_mean": 6.4500139935, "SO_stdev": 3.435426187172734, "T80_mean": 6.99802173075, @@ -25337,9 +25337,9 @@ }, "3:0:26": { "key": "3:0:26", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C38H41N3O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4noc(-c5cccc([N+](=O)[O-])c5)n4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 683.8959999999998, "SO_mean": 8.438310013375, "SO_stdev": 3.664131536725069, "T80_mean": 8.692532758875, @@ -25347,9 +25347,9 @@ }, "3:0:27": { "key": "3:0:27", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C48H48O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 721.0439999999999, "SO_mean": 6.826322880875, "SO_stdev": 2.5533686480057343, "T80_mean": 24.35615164125, @@ -25357,9 +25357,9 @@ }, "3:0:28": { "key": "3:0:28", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C39H43NO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc(C)c(N)c4c3C(=O)c3ccccc3C4=O)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 653.91, "SO_mean": 6.159949734, "SO_stdev": 2.7664204321940056, "T80_mean": 13.27201805575, @@ -25367,9 +25367,9 @@ }, "3:0:29": { "key": "3:0:29", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C29H38O2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(C)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 514.8220000000003, "SO_mean": 7.13003218325, "SO_stdev": 3.0967367563512473, "T80_mean": 5.485463330625, @@ -25377,9 +25377,9 @@ }, "3:0:30": { "key": "3:0:30", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C39H48O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccccc3OCCOCc3ccccc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 644.9430000000001, "SO_mean": 5.507021623375, "SO_stdev": 3.0531809348685086, "T80_mean": 9.183278262, @@ -25387,9 +25387,9 @@ }, "3:0:31": { "key": "3:0:31", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C46H50N2O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 727.0519999999997, "SO_mean": 6.225867638375, "SO_stdev": 3.0069033061195927, "T80_mean": 11.62690881925, @@ -25397,9 +25397,9 @@ }, "3:0:32": { "key": "3:0:32", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C33H40N2O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc4ccc(N)nc34)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 560.8290000000004, "SO_mean": 6.616841668375, "SO_stdev": 3.202251666436327, "T80_mean": 4.84792541875, @@ -25407,9 +25407,9 @@ }, "3:0:33": { "key": "3:0:33", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C38H51NO6S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 681.9609999999999, "SO_mean": 6.3387922905, "SO_stdev": 3.448642041347939, "T80_mean": 10.12507998625, @@ -25417,9 +25417,9 @@ }, "3:0:34": { "key": "3:0:34", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H46O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 670.9839999999998, "SO_mean": 6.23274606725, "SO_stdev": 2.602116317457864, "T80_mean": 12.525144982, @@ -25427,9 +25427,9 @@ }, "3:0:35": { "key": "3:0:35", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C36H42O4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(S(=O)(=O)c4ccccc4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 634.9290000000001, "SO_mean": 6.98217401225, "SO_stdev": 3.2036951300740952, "T80_mean": 14.899792332, @@ -25437,9 +25437,9 @@ }, "3:0:36": { "key": "3:0:36", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C35H46F3NO5S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc(OC(F)(F)F)ccc3S(=O)(=O)N(CC)CC)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 713.9499999999998, "SO_mean": 4.695258602, "SO_stdev": 2.525449796954818, "T80_mean": 10.671582365875, @@ -25447,9 +25447,9 @@ }, "3:0:37": { "key": "3:0:37", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C32H39FO5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(F)cc3OCC(=O)O)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 586.7910000000004, "SO_mean": 5.1825271561249995, "SO_stdev": 3.019165127480998, "T80_mean": 8.64484283825, @@ -25457,9 +25457,9 @@ }, "3:0:38": { "key": "3:0:38", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C38H49NO5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cn(C(=O)OC(C)(C)C)c4ccc(OC)cc34)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 663.946, "SO_mean": 6.177223060125, "SO_stdev": 3.323338043122828, "T80_mean": 4.97638853525, @@ -25467,9 +25467,9 @@ }, "3:0:39": { "key": "3:0:39", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C31H37FN2O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(C#N)c(N)c3F)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 552.7810000000003, "SO_mean": 6.934311925625, "SO_stdev": 3.21176016363569, "T80_mean": 3.415424147375, @@ -25477,9 +25477,9 @@ }, "3:0:40": { "key": "3:0:40", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C34H40O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4ccccc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 544.8260000000004, "SO_mean": 7.17413828875, "SO_stdev": 3.4939890596580865, "T80_mean": 6.518848004, @@ -25487,9 +25487,9 @@ }, "3:0:41": { "key": "3:0:41", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C30H39N3O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cnc(N)c(C(=O)OC)n3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 569.7930000000003, "SO_mean": 8.000932306125, "SO_stdev": 3.067293271351249, "T80_mean": 10.28360769975, @@ -25497,9 +25497,9 @@ }, "3:0:42": { "key": "3:0:42", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C34H44N2O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc([N+](=O)[O-])ccc3N3CCCC3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 608.8700000000005, "SO_mean": 6.439500971375, "SO_stdev": 2.490820526862649, "T80_mean": 0.7647605349999999, @@ -25507,9 +25507,9 @@ }, "3:0:43": { "key": "3:0:43", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C32H42N2O2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccccc3NC(=S)NC)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 582.9010000000003, "SO_mean": 4.532027517125, "SO_stdev": 2.672343547880431, "T80_mean": 11.050073466499999, @@ -25517,9 +25517,9 @@ }, "3:0:44": { "key": "3:0:44", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C30H38N4O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc(C)cn4nnnc34)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 550.7940000000003, "SO_mean": 7.277974227125, "SO_stdev": 3.2893345169090407, "T80_mean": 5.597959478625, @@ -25527,9 +25527,9 @@ }, "3:0:45": { "key": "3:0:45", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C38H42O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4cc5ccccc5cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 594.8860000000003, "SO_mean": 9.373420554125, "SO_stdev": 3.838843562452646, "T80_mean": 6.5839993657499996, @@ -25537,9 +25537,9 @@ }, "3:0:46": { "key": "3:0:46", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C48H52O2S2Si", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 753.1619999999997, "SO_mean": 6.1070331023749995, "SO_stdev": 3.139512350769578, "T80_mean": 14.486430995375, @@ -25547,9 +25547,9 @@ }, "3:0:47": { "key": "3:0:47", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C28H36O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccco3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 484.7270000000004, "SO_mean": 6.44402430425, "SO_stdev": 3.2138578181749153, "T80_mean": 4.468355347875, @@ -25557,9 +25557,9 @@ }, "3:0:48": { "key": "3:0:48", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C29H39N3O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc(N)c(N)cn3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 525.7840000000002, "SO_mean": 7.038932990625, "SO_stdev": 3.2044488468220567, "T80_mean": 6.858793936625, @@ -25567,9 +25567,9 @@ }, "3:0:49": { "key": "3:0:49", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C35H48N2O4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 656.9800000000001, "SO_mean": 6.72597956975, "SO_stdev": 3.3828136625162504, "T80_mean": 10.71632248925, @@ -25577,9 +25577,9 @@ }, "3:0:50": { "key": "3:0:50", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C29H39N3O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cnc(N)nc3C)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 525.7840000000003, "SO_mean": 5.392059807, "SO_stdev": 2.7532275439069025, "T80_mean": 9.7145573045, @@ -25587,9 +25587,9 @@ }, "3:0:51": { "key": "3:0:51", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C31H36F4O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(OC(F)(F)F)c(F)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 596.7520000000002, "SO_mean": 5.861613035625, "SO_stdev": 2.811458959203978, "T80_mean": 10.258091123125, @@ -25597,9 +25597,9 @@ }, "3:0:52": { "key": "3:0:52", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C37H43FO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(OCc4ccccc4)c(F)c3O)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 634.879, "SO_mean": 6.67138835475, "SO_stdev": 3.53781122250284, "T80_mean": 10.23668781375, @@ -25607,9 +25607,9 @@ }, "3:0:53": { "key": "3:0:53", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C33H43NO4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(S(=O)(=O)N4CCC4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 613.9110000000003, "SO_mean": 6.018376958375, "SO_stdev": 3.188200417909233, "T80_mean": 8.8387265645, @@ -25617,9 +25617,9 @@ }, "3:0:54": { "key": "3:0:54", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C34H43N3O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccccc3Cc3noc(CN)n3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 605.8700000000003, "SO_mean": 3.9535011905, "SO_stdev": 2.4881131796971285, "T80_mean": 13.531696703625, @@ -25627,9 +25627,9 @@ }, "3:0:55": { "key": "3:0:55", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C32H36F3NO2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc(C(F)(F)F)ccc3C#N)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 587.7730000000004, "SO_mean": 5.5267281055, "SO_stdev": 2.8180880378300386, "T80_mean": 7.2938948285, @@ -25637,9 +25637,9 @@ }, "3:0:56": { "key": "3:0:56", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C31H38N2O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(N)cc3C#N)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 534.7910000000003, "SO_mean": 6.41063009875, "SO_stdev": 2.8196372912589975, "T80_mean": 2.63496520225, @@ -25647,9 +25647,9 @@ }, "3:0:57": { "key": "3:0:57", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C31H36F3NO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 607.7600000000002, "SO_mean": 6.037792304625, "SO_stdev": 3.0075764577867194, "T80_mean": 10.222177349999999, @@ -25657,9 +25657,9 @@ }, "3:0:58": { "key": "3:0:58", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C33H38N2O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc([N+](=O)[O-])c4ncccc34)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 590.8110000000004, "SO_mean": 6.361599936875, "SO_stdev": 2.7388890676145885, "T80_mean": 12.63399586625, @@ -25667,9 +25667,9 @@ }, "3:0:59": { "key": "3:0:59", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C33H44O4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(S(=O)(=O)CCC)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 600.9120000000004, "SO_mean": 6.187540809625, "SO_stdev": 3.18987365273234, "T80_mean": 11.017595724875, @@ -25677,9 +25677,9 @@ }, "3:0:60": { "key": "3:0:60", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C29H33F4NO2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3c(F)c(F)nc(F)c3F)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 567.7140000000003, "SO_mean": 5.876672372, "SO_stdev": 3.127351317687959, "T80_mean": 7.35968527175, @@ -25687,9 +25687,9 @@ }, "3:0:61": { "key": "3:0:61", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C32H42N2O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc(N)c(N)c(C(=O)OC)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 582.8320000000003, "SO_mean": 7.381921997875, "SO_stdev": 2.812287238736342, "T80_mean": 2.6689686, @@ -25697,9 +25697,9 @@ }, "3:0:62": { "key": "3:0:62", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C38H53N3O6S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 711.991, "SO_mean": 6.5718470715, "SO_stdev": 3.3894939482225555, "T80_mean": 8.91454173425, @@ -25707,9 +25707,9 @@ }, "3:0:63": { "key": "3:0:63", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C38H42FNO2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4[nH]c(-c5ccccc5F)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 627.8910000000001, "SO_mean": 8.893232977125, "SO_stdev": 3.749438049342344, "T80_mean": 12.268986680374999, @@ -25717,9 +25717,9 @@ }, "3:0:64": { "key": "3:0:64", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C40H52O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 644.9870000000002, "SO_mean": 6.75842451, "SO_stdev": 3.368936500618029, "T80_mean": 8.597769653, @@ -25727,9 +25727,9 @@ }, "3:0:65": { "key": "3:0:65", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C34H40N2O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(Oc4cccnc4)nc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 588.8390000000003, "SO_mean": 6.292297699, "SO_stdev": 3.2224022257803258, "T80_mean": 10.971081792625, @@ -25737,9 +25737,9 @@ }, "3:0:66": { "key": "3:0:66", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C33H39FO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(C=CC(=O)O)cc3F)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 582.8030000000003, "SO_mean": 9.341310362125, "SO_stdev": 3.2996616019736593, "T80_mean": 3.609815692125, @@ -25747,9 +25747,9 @@ }, "3:0:67": { "key": "3:0:67", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C35H49NO4S3", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(-c2cc3c(OC(CC)CCCC)c4sccc4c(OC(CC)CCCC)c3s2)c1", + "molecularWeight": 643.981, "SO_mean": 5.806216384, "SO_stdev": 3.2156932418674704, "T80_mean": 8.308652818375, @@ -25757,9 +25757,9 @@ }, "3:0:68": { "key": "3:0:68", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C37H40F3NO5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 699.8569999999997, "SO_mean": 6.569323183875, "SO_stdev": 2.968693882029948, "T80_mean": 7.5737300925, @@ -25767,9 +25767,9 @@ }, "3:0:69": { "key": "3:0:69", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C28H34N2O2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3nc(C#N)cs3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 526.7930000000002, "SO_mean": 6.8012833195, "SO_stdev": 2.8822037913952565, "T80_mean": 4.114785855, @@ -25777,9 +25777,9 @@ }, "3:0:70": { "key": "3:0:70", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C37H51NO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(C(C)NC(=O)OC(C)(C)C)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 637.9520000000001, "SO_mean": 6.2989281183750006, "SO_stdev": 3.2678706781772755, "T80_mean": 11.24879580425, @@ -25787,9 +25787,9 @@ }, "3:0:71": { "key": "3:0:71", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C37H47NO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4ccn(C(=O)OC(C)(C)C)c4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 633.9200000000002, "SO_mean": 7.39092829075, "SO_stdev": 3.3147144651890588, "T80_mean": 8.595980372625, @@ -25797,9 +25797,9 @@ }, "3:0:72": { "key": "3:0:72", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C35H41NO4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccccc3Cc3nc(C(=O)O)cs3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 635.9170000000001, "SO_mean": 4.001226599125, "SO_stdev": 2.194128807325842, "T80_mean": 8.7753062165, @@ -25807,9 +25807,9 @@ }, "3:0:73": { "key": "3:0:73", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C36H52O2S3", + "smiles": "CCCCCCCCc1ccsc1-c1cc2c(OC(CC)CCCC)c3sccc3c(OC(CC)CCCC)c2s1", + "molecularWeight": 613.0110000000002, "SO_mean": 5.38846356375, "SO_stdev": 3.206371745736857, "T80_mean": 7.638007231625, @@ -25817,9 +25817,9 @@ }, "3:0:74": { "key": "3:0:74", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C42H55NO6S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4c(c3)C(=O)CC3(CCN(C(=O)OC(C)(C)C)CC3)O4)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 734.037, "SO_mean": 6.58347866, "SO_stdev": 3.1732682749600363, "T80_mean": 5.329125270625, @@ -25827,9 +25827,9 @@ }, "3:0:75": { "key": "3:0:75", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C33H45NO5S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(OC)c(S(=O)(=O)NCC)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 631.9260000000002, "SO_mean": 6.300562214625, "SO_stdev": 3.2700050053797156, "T80_mean": 5.927744426375, @@ -25837,9 +25837,9 @@ }, "3:0:76": { "key": "3:0:76", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C35H48O2S3", + "smiles": "CCCCSCc1ccccc1-c1cc2c(OC(CC)CCCC)c3sccc3c(OC(CC)CCCC)c2s1", + "molecularWeight": 596.9680000000003, "SO_mean": 4.210057989875, "SO_stdev": 2.508487266739498, "T80_mean": 14.446642734125, @@ -25847,9 +25847,9 @@ }, "3:0:77": { "key": "3:0:77", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C43H50N2O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4onc(C)c4NC(=O)OC(C)c4ccccc4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 739.0159999999997, "SO_mean": 9.018331067125, "SO_stdev": 3.472495856379853, "T80_mean": 15.233950011625, @@ -25857,9 +25857,9 @@ }, "3:0:78": { "key": "3:0:78", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C27H37N3O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc(N)n[nH]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 499.7460000000004, "SO_mean": 5.3485117415, "SO_stdev": 2.7162717993042924, "T80_mean": 7.93628417575, @@ -25867,9 +25867,9 @@ }, "3:0:79": { "key": "3:0:79", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C48H68O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3c(C4CCCCC4)cc(C4CCCCC4)cc3C3CCCCC3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 741.2040000000001, "SO_mean": 4.016228725625, "SO_stdev": 2.4861648059795365, "T80_mean": 12.795148053375, @@ -25877,9 +25877,9 @@ }, "3:0:80": { "key": "3:0:80", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C35H48N2O4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3nc4c(s3)CN(C(=O)OC(C)(C)C)CC4)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 656.9800000000001, "SO_mean": 7.57707263125, "SO_stdev": 2.852644023291154, "T80_mean": 5.314556965, @@ -25887,9 +25887,9 @@ }, "3:0:81": { "key": "3:0:81", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C30H38O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc(O)ccc3O)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 526.7640000000004, "SO_mean": 6.2435348175, "SO_stdev": 3.043852729342394, "T80_mean": 4.407950923875, @@ -25897,9 +25897,9 @@ }, "3:0:82": { "key": "3:0:82", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C38H49FN2O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4nc(C)n(C5CCCCC5)c4cc3F)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 648.9540000000002, "SO_mean": 6.6937932257499995, "SO_stdev": 3.3582875906060132, "T80_mean": 7.1060914230000005, @@ -25907,9 +25907,9 @@ }, "3:0:83": { "key": "3:0:83", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C42H47NO2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 661.9769999999999, "SO_mean": 10.039311046, "SO_stdev": 3.246621726171432, "T80_mean": 9.966597110624999, @@ -25917,9 +25917,9 @@ }, "3:0:84": { "key": "3:0:84", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C36H49NO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc(NC(=O)OC(C)(C)C)ccc3C)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 623.9250000000002, "SO_mean": 4.87133702975, "SO_stdev": 2.610474648398676, "T80_mean": 9.05888502025, @@ -25927,9 +25927,9 @@ }, "3:0:85": { "key": "3:0:85", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C36H47NO5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc(C(=O)OC)ccc3N3CCOCC3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 637.9080000000001, "SO_mean": 5.616524102875, "SO_stdev": 2.6493234475519105, "T80_mean": 6.288793240375, @@ -25937,9 +25937,9 @@ }, "3:0:86": { "key": "3:0:86", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C34H44O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccccc3OCC(=O)OCC)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 596.8550000000005, "SO_mean": 5.620617587, "SO_stdev": 2.8316629398273996, "T80_mean": 9.91242767775, @@ -25947,9 +25947,9 @@ }, "3:0:87": { "key": "3:0:87", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C33H42O2S2", + "smiles": "C=CCc1ccc(-c2cc3c(OC(CC)CCCC)c4sccc4c(OC(CC)CCCC)c3s2)cc1", + "molecularWeight": 534.8310000000002, "SO_mean": 6.342738243875, "SO_stdev": 3.4096905446952794, "T80_mean": 18.10467044175, @@ -25957,9 +25957,9 @@ }, "3:0:88": { "key": "3:0:88", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C35H45NO3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(N4CCCC4)c3C=O)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 591.8830000000005, "SO_mean": 6.0934792445, "SO_stdev": 2.74915416237227, "T80_mean": 8.143645343875, @@ -25967,9 +25967,9 @@ }, "3:0:89": { "key": "3:0:89", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C39H56O2S2", + "smiles": "CCCCCCCCCc1ccc(-c2cc3c(OC(CC)CCCC)c4sccc4c(OC(CC)CCCC)c3s2)cc1", + "molecularWeight": 621.0090000000002, "SO_mean": 6.224204566875001, "SO_stdev": 3.1583228834092116, "T80_mean": 10.3969276755, @@ -25977,9 +25977,9 @@ }, "3:0:90": { "key": "3:0:90", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C34H44O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc(C=O)cc(OC)c3OCC)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 596.8550000000004, "SO_mean": 5.73501324775, "SO_stdev": 3.0377396405884083, "T80_mean": 7.430696855, @@ -25987,9 +25987,9 @@ }, "3:0:91": { "key": "3:0:91", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H58O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 683.0799999999999, "SO_mean": 4.846522545125, "SO_stdev": 2.6127395110235376, "T80_mean": 14.418564565875, @@ -25997,9 +25997,9 @@ }, "3:0:92": { "key": "3:0:92", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C36H48O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc(OCC(C)C)cc(C(=O)OC)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 624.9090000000002, "SO_mean": 6.148714179875, "SO_stdev": 3.2829318429043832, "T80_mean": 7.205074300625, @@ -26007,9 +26007,9 @@ }, "3:0:93": { "key": "3:0:93", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C37H43FO3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(C(O)c4cccc(F)c4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 618.8800000000002, "SO_mean": 6.61903523325, "SO_stdev": 3.453043666523995, "T80_mean": 18.88326760375, @@ -26017,9 +26017,9 @@ }, "3:0:94": { "key": "3:0:94", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C37H52N2O6S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 717.0319999999999, "SO_mean": 6.93779926725, "SO_stdev": 3.464273446080785, "T80_mean": 8.826390799875, @@ -26027,9 +26027,9 @@ }, "3:0:95": { "key": "3:0:95", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C38H43F3O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc(C(F)(F)F)ccc3OCc3ccccc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 668.8869999999998, "SO_mean": 5.78308042225, "SO_stdev": 3.211167208068863, "T80_mean": 8.493261178500001, @@ -26037,9 +26037,9 @@ }, "3:0:96": { "key": "3:0:96", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C38H40O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4c(c3)C(=O)c3ccccc3C4=O)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 624.8680000000002, "SO_mean": 8.425626364375, "SO_stdev": 3.314768629128713, "T80_mean": 6.060421197875, @@ -26047,9 +26047,9 @@ }, "3:0:97": { "key": "3:0:97", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C36H50N2O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc([N+](=O)[O-])c(NCCC)cc3OCCC)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 654.9390000000001, "SO_mean": 8.14623001875, "SO_stdev": 3.276380776489472, "T80_mean": 11.742397232125, @@ -26057,9 +26057,9 @@ }, "3:0:98": { "key": "3:0:98", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C31H39NO3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(C(N)=O)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 537.7910000000003, "SO_mean": 6.7116813273750004, "SO_stdev": 3.293112533659403, "T80_mean": 15.37418973025, @@ -26067,9 +26067,9 @@ }, "3:0:99": { "key": "3:0:99", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C33H42O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(CC(=O)O)c(OC)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 582.8280000000003, "SO_mean": 6.261173909, "SO_stdev": 3.221290151881149, "T80_mean": 7.3486868030000005, @@ -26077,9 +26077,9 @@ }, "3:0:100": { "key": "3:0:100", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C49H48O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4c(c3)C3(c5ccccc5Oc5ccccc53)c3ccccc3-4)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 749.0539999999997, "SO_mean": 8.6729551695, "SO_stdev": 3.463890900453397, "T80_mean": 15.49751842125, @@ -26087,9 +26087,9 @@ }, "3:1:0": { "key": "3:1:0", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C28H36O2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccs3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 500.79500000000036, "SO_mean": 7.23847719845, "SO_stdev": 1.4702160313599468, "T80_mean": 8.04520437934, @@ -26097,9 +26097,9 @@ }, "3:1:1": { "key": "3:1:1", - "chemicalFormula": "C22H31S", - "smiles": "C1=[C+]C=C[C-]=C1CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 327.6, + "chemicalFormula": "C38H48N2O5S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc([N+](=O)[O-])c(N)cc4OCC(C)C)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 709.012, "SO_mean": 9.067570258, "SO_stdev": 0, "T80_mean": 17.67787988, @@ -26107,9 +26107,9 @@ }, "3:1:2": { "key": "3:1:2", - "chemicalFormula": "C17H20N3", - "smiles": "C1=[C+]C=C[C-]=C1CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 266.4, + "chemicalFormula": "C44H62O2S4", + "smiles": "CCCCCCCCCCCCc1ccsc1-c1ccc(-c2cc3c(OC(CC)CCCC)c4sccc4c(OC(CC)CCCC)c3s2)s1", + "molecularWeight": 751.246, "SO_mean": 7.078254871, "SO_stdev": 0, "T80_mean": 2.110302672, @@ -26117,9 +26117,9 @@ }, "3:1:3": { "key": "3:1:3", - "chemicalFormula": "C21H22NO3", - "smiles": "C1=[C+]C=C[C-]=C1CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 336.4, + "chemicalFormula": "C38H46FNO3S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(F)cc4C(=O)NCCC)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 679.9889999999999, "SO_mean": 4.291982344, "SO_stdev": 0, "T80_mean": 6.575161906, @@ -26127,9 +26127,9 @@ }, "3:1:4": { "key": "3:1:4", - "chemicalFormula": "C17H14NO2", - "smiles": "C1=[C+]C=C[C-]=C1CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 264.29999999999995, + "chemicalFormula": "C34H39FO2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cccc(F)c4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 594.8830000000003, "SO_mean": 6.907859414, "SO_stdev": 0, "T80_mean": 11.42113517, @@ -26137,9 +26137,9 @@ }, "3:1:5": { "key": "3:1:5", - "chemicalFormula": "C30H19", - "smiles": "C1=[C+]C=C[C-]=C1C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 379.5, + "chemicalFormula": "C33H43N3O4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cn(S(=O)(=O)N(C)C)cn4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 673.9919999999998, "SO_mean": 6.118689518, "SO_stdev": 0, "T80_mean": 2.663453815, @@ -26147,9 +26147,9 @@ }, "3:1:6": { "key": "3:1:6", - "chemicalFormula": "C26H21O2", - "smiles": "C1=[C+]C=C[C-]=C1C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 365.5, + "chemicalFormula": "C40H43NO5S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccccc4Oc4ccc([N+](=O)[O-])cc4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 713.9869999999999, "SO_mean": 6.055598944, "SO_stdev": 0, "T80_mean": 7.275204717, @@ -26157,9 +26157,9 @@ }, "3:1:7": { "key": "3:1:7", - "chemicalFormula": "C17H14NOS", - "smiles": "C1=[C+]C=C[C-]=C1COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 280.4, + "chemicalFormula": "C39H51N3O2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cnc(N5CCN(C)CC5)cc4C)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 690.057, "SO_mean": 7.43654135, "SO_stdev": 0, "T80_mean": -0.799363422, @@ -26167,9 +26167,9 @@ }, "3:1:8": { "key": "3:1:8", - "chemicalFormula": "C18H18NO2", - "smiles": "C1=[C+]C=C[C-]=C1CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 292.4, + "chemicalFormula": "C36H42N2O6S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(C(=O)OC)cc([N+](=O)[O-])c4N)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 694.9409999999999, "SO_mean": 5.578051405, "SO_stdev": 0, "T80_mean": 7.176061753, @@ -26177,9 +26177,9 @@ }, "3:1:9": { "key": "3:1:9", - "chemicalFormula": "C24H26NO4", - "smiles": "C1=[C+]C=C[C-]=C1CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 392.5, + "chemicalFormula": "C46H49FO2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(C)c(Cc5ccc(-c6ccc(F)cc6)s5)c4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 781.1619999999998, "SO_mean": 7.344694222, "SO_stdev": 0, "T80_mean": 28.08664004, @@ -26187,9 +26187,9 @@ }, "3:1:10": { "key": "3:1:10", - "chemicalFormula": "C26H29", - "smiles": "C1=[C+]C=C[C-]=C1CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 341.5, + "chemicalFormula": "C35H38N2O8S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4c(C(=O)O)cc([N+](=O)[O-])cc4[N+](=O)[O-])s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 710.8959999999998, "SO_mean": 5.312481925, "SO_stdev": 0, "T80_mean": 8.14373537, @@ -26197,9 +26197,9 @@ }, "3:1:11": { "key": "3:1:11", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C37H41NO2S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5csc(=S)[nH]5)cc4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 692.0749999999998, "SO_mean": 10.73355706, "SO_stdev": 0, "T80_mean": -1.71885974, @@ -26207,9 +26207,9 @@ }, "3:1:12": { "key": "3:1:12", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C48H52O4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(OCc5ccccc5)cc(OCc5ccccc5)c4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 789.1409999999998, "SO_mean": 7.167109825, "SO_stdev": 0, "T80_mean": 7.898842972, @@ -26217,9 +26217,9 @@ }, "3:1:13": { "key": "3:1:13", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C36H40N2O3S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc5c(=O)[nH]cnc5c4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 644.928, "SO_mean": 8.639102505, "SO_stdev": 0, "T80_mean": 11.10676107, @@ -26227,9 +26227,9 @@ }, "3:1:14": { "key": "3:1:14", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C37H44O5S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(C(=O)OC)ccc4OC)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 664.955, "SO_mean": 7.043786225, "SO_stdev": 0, "T80_mean": 1.265382168, @@ -26237,9 +26237,9 @@ }, "3:1:15": { "key": "3:1:15", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C40H47NO4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc5c(ccn5CC(=O)OCC)c4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 702.0199999999999, "SO_mean": 7.713288909, "SO_stdev": 0, "T80_mean": 15.29112725, @@ -26247,9 +26247,9 @@ }, "3:1:16": { "key": "3:1:16", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C37H46O2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(C)c(C)cc4C)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 618.9740000000003, "SO_mean": 6.15477689, "SO_stdev": 0, "T80_mean": 11.13831604, @@ -26257,9 +26257,9 @@ }, "3:1:17": { "key": "3:1:17", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C42H43NO7S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(S(=O)(=O)O)c(N)c5c4C(=O)c4ccccc4C5=O)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 802.0739999999998, "SO_mean": 6.479678647, "SO_stdev": 0, "T80_mean": 7.370566436, @@ -26267,9 +26267,9 @@ }, "3:1:18": { "key": "3:1:18", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C43H53NO5S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc5c(c4)CCC(=O)N5CC(=O)OC(C)(C)C)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 760.0999999999999, "SO_mean": 8.345554755, "SO_stdev": 0, "T80_mean": 3.121557761, @@ -26277,9 +26277,9 @@ }, "3:1:19": { "key": "3:1:19", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C36H46N2O4S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(S(=O)(=O)N5CCNCC5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 731.1089999999998, "SO_mean": 7.824307988, "SO_stdev": 0, "T80_mean": 3.549965555, @@ -26287,9 +26287,9 @@ }, "3:1:20": { "key": "3:1:20", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C41H50N2O5S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(C(=O)NC5CCCCC5)cc4[N+](=O)[O-])s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 747.0609999999999, "SO_mean": 6.501391829, "SO_stdev": 0, "T80_mean": 3.867400306, @@ -26297,9 +26297,9 @@ }, "3:1:21": { "key": "3:1:21", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C50H59FN4O4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(Nc5ncnc6cc(OCC7CCN(C)CC7)c(OC)cc56)c(F)c4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 895.2449999999999, "SO_mean": 9.251663025, "SO_stdev": 0, "T80_mean": 6.90324631, @@ -26307,9 +26307,9 @@ }, "3:1:22": { "key": "3:1:22", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C42H48N2O5S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc([N+](=O)[O-])ccc4NCc4ccc(OC)cc4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 757.0559999999998, "SO_mean": 7.59573698, "SO_stdev": 0, "T80_mean": -3.145546696, @@ -26317,9 +26317,9 @@ }, "3:1:23": { "key": "3:1:23", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C39H45NO4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4c(C(=O)OCC)[nH]c5ccccc45)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 687.9929999999998, "SO_mean": 6.445259171, "SO_stdev": 0, "T80_mean": 0.984059537, @@ -26327,9 +26327,9 @@ }, "3:1:24": { "key": "3:1:24", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C41H44FNO3S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(F)cc4C(=O)Nc4ccccc4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 714.0059999999997, "SO_mean": 3.753168948, "SO_stdev": 0, "T80_mean": 11.30617558, @@ -26337,9 +26337,9 @@ }, "3:1:25": { "key": "3:1:25", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C39H45NO3S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(-c5csc(C)n5)ccc4OC)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 704.0609999999998, "SO_mean": 7.276724044, "SO_stdev": 0, "T80_mean": 10.81601211, @@ -26347,9 +26347,9 @@ }, "3:1:26": { "key": "3:1:26", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C42H43N3O5S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5noc(-c6cccc([N+](=O)[O-])c6)n5)cc4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 766.0229999999998, "SO_mean": 9.256254927, "SO_stdev": 0, "T80_mean": 5.303705444, @@ -26357,9 +26357,9 @@ }, "3:1:27": { "key": "3:1:27", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C52H50O2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 803.1709999999998, "SO_mean": 6.894484518, "SO_stdev": 0, "T80_mean": 20.63280425, @@ -26367,9 +26367,9 @@ }, "3:1:28": { "key": "3:1:28", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C43H45NO4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(C)c(N)c5c4C(=O)c4ccccc4C5=O)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 736.0369999999998, "SO_mean": 5.911586505, "SO_stdev": 0, "T80_mean": 6.558411907, @@ -26377,9 +26377,9 @@ }, "3:1:29": { "key": "3:1:29", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C33H40O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(C)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 596.9490000000003, "SO_mean": 8.400211918, "SO_stdev": 0, "T80_mean": 4.23051968, @@ -26387,9 +26387,9 @@ }, "3:1:30": { "key": "3:1:30", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C43H50O4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccccc4OCCOCc4ccccc4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 727.0699999999998, "SO_mean": 6.925561083, "SO_stdev": 0, "T80_mean": 9.235880608, @@ -26397,9 +26397,9 @@ }, "3:1:31": { "key": "3:1:31", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C50H52N2O2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cn4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 809.1789999999997, "SO_mean": 7.484512952, "SO_stdev": 0, "T80_mean": 19.18782465, @@ -26407,9 +26407,9 @@ }, "3:1:32": { "key": "3:1:32", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C37H42N2O2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cccc5ccc(N)nc45)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 642.956, "SO_mean": 7.106726913, "SO_stdev": 0, "T80_mean": -0.238721043, @@ -26417,9 +26417,9 @@ }, "3:1:33": { "key": "3:1:33", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C42H53NO6S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 764.0879999999999, "SO_mean": 6.835527019, "SO_stdev": 0, "T80_mean": 5.115259202, @@ -26427,9 +26427,9 @@ }, "3:1:34": { "key": "3:1:34", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C48H48O2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 753.1109999999998, "SO_mean": 6.301024116, "SO_stdev": 0, "T80_mean": 9.455449463, @@ -26437,9 +26437,9 @@ }, "3:1:35": { "key": "3:1:35", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C40H44O4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(S(=O)(=O)c5ccccc5)cc4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 717.0559999999998, "SO_mean": 8.199233065, "SO_stdev": 0, "T80_mean": 19.05236565, @@ -26447,9 +26447,9 @@ }, "3:1:36": { "key": "3:1:36", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C39H48F3NO5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(OC(F)(F)F)ccc4S(=O)(=O)N(CC)CC)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 796.0769999999998, "SO_mean": 4.944770798, "SO_stdev": 0, "T80_mean": 6.349797296, @@ -26457,9 +26457,9 @@ }, "3:1:37": { "key": "3:1:37", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C36H41FO5S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(F)cc4OCC(=O)O)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 668.9179999999999, "SO_mean": 6.340823747, "SO_stdev": 0, "T80_mean": 2.073827783, @@ -26467,9 +26467,9 @@ }, "3:1:38": { "key": "3:1:38", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C42H51NO5S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cn(C(=O)OC(C)(C)C)c5ccc(OC)cc45)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 746.0729999999999, "SO_mean": 6.84638864, "SO_stdev": 0, "T80_mean": 0.436505482, @@ -26477,9 +26477,9 @@ }, "3:1:39": { "key": "3:1:39", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C35H39FN2O2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(C#N)c(N)c4F)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 634.9080000000001, "SO_mean": 7.579721434, "SO_stdev": 0, "T80_mean": 3.301857035, @@ -26487,9 +26487,9 @@ }, "3:1:40": { "key": "3:1:40", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C38H42O2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc5ccccc5c4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 626.9530000000001, "SO_mean": 8.603213301, "SO_stdev": 0, "T80_mean": 3.240555298, @@ -26497,9 +26497,9 @@ }, "3:1:41": { "key": "3:1:41", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C34H41N3O4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cnc(N)c(C(=O)OC)n4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 651.92, "SO_mean": 8.716841451, "SO_stdev": 0, "T80_mean": 7.523712276, @@ -26507,9 +26507,9 @@ }, "3:1:42": { "key": "3:1:42", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C38H46N2O4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc([N+](=O)[O-])ccc4N4CCCC4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 690.997, "SO_mean": 6.591586019, "SO_stdev": 0, "T80_mean": -1.153067206, @@ -26517,9 +26517,9 @@ }, "3:1:43": { "key": "3:1:43", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C36H44N2O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccccc4NC(=S)NC)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 665.0279999999999, "SO_mean": 5.186187808, "SO_stdev": 0, "T80_mean": 13.57707525, @@ -26527,9 +26527,9 @@ }, "3:1:44": { "key": "3:1:44", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C34H40N4O2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(C)cn5nnnc45)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 632.921, "SO_mean": 8.44283596, "SO_stdev": 0, "T80_mean": -0.489255549, @@ -26537,9 +26537,9 @@ }, "3:1:45": { "key": "3:1:45", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C42H44O2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc5cc6ccccc6cc5c4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 677.0129999999998, "SO_mean": 9.620430441, "SO_stdev": 0, "T80_mean": 5.808334629, @@ -26547,9 +26547,9 @@ }, "3:1:46": { "key": "3:1:46", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C52H54O2S3Si", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)c4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 835.2889999999998, "SO_mean": 6.608684006, "SO_stdev": 0, "T80_mean": 20.35034073, @@ -26557,9 +26557,9 @@ }, "3:1:47": { "key": "3:1:47", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C32H38O3S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccco4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 566.8540000000004, "SO_mean": 7.344203578, "SO_stdev": 0, "T80_mean": 3.554493826, @@ -26567,9 +26567,9 @@ }, "3:1:48": { "key": "3:1:48", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C33H41N3O2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(N)c(N)cn4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 607.9110000000003, "SO_mean": 7.809040659, "SO_stdev": 0, "T80_mean": 7.802765755, @@ -26577,9 +26577,9 @@ }, "3:1:49": { "key": "3:1:49", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C39H50N2O4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(S(=O)(=O)N5CCN(C)CC5)cc4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 739.1069999999999, "SO_mean": 8.097597963, "SO_stdev": 0, "T80_mean": 10.57105149, @@ -26587,9 +26587,9 @@ }, "3:1:50": { "key": "3:1:50", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C33H41N3O2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cnc(N)nc4C)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 607.9110000000003, "SO_mean": 6.283045016, "SO_stdev": 0, "T80_mean": 12.07819387, @@ -26597,9 +26597,9 @@ }, "3:1:51": { "key": "3:1:51", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C35H38F4O3S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(OC(F)(F)F)c(F)c4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 678.8789999999998, "SO_mean": 6.452918891, "SO_stdev": 0, "T80_mean": 1.774396927, @@ -26607,9 +26607,9 @@ }, "3:1:52": { "key": "3:1:52", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C41H45FO4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(OCc5ccccc5)c(F)c4O)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 717.0059999999999, "SO_mean": 8.590941248, "SO_stdev": 0, "T80_mean": 11.40821086, @@ -26617,9 +26617,9 @@ }, "3:1:53": { "key": "3:1:53", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C37H45NO4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cccc(S(=O)(=O)N5CCC5)c4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 696.0379999999999, "SO_mean": 7.478300096, "SO_stdev": 0, "T80_mean": 7.089237565, @@ -26627,9 +26627,9 @@ }, "3:1:54": { "key": "3:1:54", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C38H45N3O3S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccccc4Cc4noc(CN)n4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 687.997, "SO_mean": 4.026718169, "SO_stdev": 0, "T80_mean": 3.602671558, @@ -26637,9 +26637,9 @@ }, "3:1:55": { "key": "3:1:55", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C36H38F3NO2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(C(F)(F)F)ccc4C#N)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 669.8999999999997, "SO_mean": 6.407401734, "SO_stdev": 0, "T80_mean": 14.90299063, @@ -26647,9 +26647,9 @@ }, "3:1:56": { "key": "3:1:56", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C35H40N2O2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(N)cc4C#N)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 616.9180000000002, "SO_mean": 6.500985299, "SO_stdev": 0, "T80_mean": 3.318606424, @@ -26657,9 +26657,9 @@ }, "3:1:57": { "key": "3:1:57", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C35H38F3NO4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc([N+](=O)[O-])cc(C(F)(F)F)c4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 689.8869999999998, "SO_mean": 7.097371398, "SO_stdev": 0, "T80_mean": 12.03980519, @@ -26667,9 +26667,9 @@ }, "3:1:58": { "key": "3:1:58", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C37H40N2O4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc([N+](=O)[O-])c5ncccc45)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 672.9379999999999, "SO_mean": 6.129452475, "SO_stdev": 0, "T80_mean": 4.951005491, @@ -26677,9 +26677,9 @@ }, "3:1:59": { "key": "3:1:59", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C37H46O4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cccc(S(=O)(=O)CCC)c4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 683.0389999999999, "SO_mean": 7.455272194, "SO_stdev": 0, "T80_mean": 12.24667437, @@ -26687,9 +26687,9 @@ }, "3:1:60": { "key": "3:1:60", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C33H35F4NO2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4c(F)c(F)nc(F)c4F)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 649.8409999999999, "SO_mean": 6.533087713, "SO_stdev": 0, "T80_mean": 16.47044875, @@ -26697,9 +26697,9 @@ }, "3:1:61": { "key": "3:1:61", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C36H44N2O4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(N)c(N)c(C(=O)OC)c4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 664.9590000000001, "SO_mean": 8.624670059, "SO_stdev": 0, "T80_mean": 1.799712375, @@ -26707,9 +26707,9 @@ }, "3:1:62": { "key": "3:1:62", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C42H55N3O6S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 794.1179999999999, "SO_mean": 7.352087392, "SO_stdev": 0, "T80_mean": 14.34461943, @@ -26717,9 +26717,9 @@ }, "3:1:63": { "key": "3:1:63", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C42H44FNO2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc5[nH]c(-c6ccccc6F)cc5c4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 710.0179999999998, "SO_mean": 10.21783047, "SO_stdev": 0, "T80_mean": 12.6476779, @@ -26727,9 +26727,9 @@ }, "3:1:64": { "key": "3:1:64", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C44H54O3S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(O)c(C56CC7CC(CC(C7)C5)C6)c4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 727.1139999999999, "SO_mean": 7.660992152, "SO_stdev": 0, "T80_mean": 9.486777771, @@ -26737,9 +26737,9 @@ }, "3:1:65": { "key": "3:1:65", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C38H42N2O3S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(Oc5cccnc5)nc4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 670.9659999999998, "SO_mean": 7.007337431, "SO_stdev": 0, "T80_mean": 11.79222413, @@ -26747,9 +26747,9 @@ }, "3:1:66": { "key": "3:1:66", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C37H41FO4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(C=CC(=O)O)cc4F)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 664.93, "SO_mean": 10.61014281, "SO_stdev": 0, "T80_mean": 2.75558672, @@ -26757,9 +26757,9 @@ }, "3:1:67": { "key": "3:1:67", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C39H51NO4S4", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(-c2ccc(-c3cc4c(OC(CC)CCCC)c5sccc5c(OC(CC)CCCC)c4s3)s2)c1", + "molecularWeight": 726.1080000000001, "SO_mean": 6.89046559, "SO_stdev": 0, "T80_mean": 11.55482212, @@ -26767,9 +26767,9 @@ }, "3:1:68": { "key": "3:1:68", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C41H42F3NO5S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(Oc5ccc(C(F)(F)F)cc5[N+](=O)[O-])cc4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 781.9839999999997, "SO_mean": 7.691520793, "SO_stdev": 0, "T80_mean": 4.301363724, @@ -26777,9 +26777,9 @@ }, "3:1:69": { "key": "3:1:69", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C32H36N2O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4nc(C#N)cs4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 608.9200000000003, "SO_mean": 7.618663828, "SO_stdev": 0, "T80_mean": 7.66258739, @@ -26787,9 +26787,9 @@ }, "3:1:70": { "key": "3:1:70", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C41H53NO4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(C(C)NC(=O)OC(C)(C)C)cc4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 720.0789999999998, "SO_mean": 7.547271935, "SO_stdev": 0, "T80_mean": 8.205052768, @@ -26797,9 +26797,9 @@ }, "3:1:71": { "key": "3:1:71", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C41H49NO4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc5ccn(C(=O)OC(C)(C)C)c5c4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 716.0469999999999, "SO_mean": 8.190035865, "SO_stdev": 0, "T80_mean": -4.75579655, @@ -26807,9 +26807,9 @@ }, "3:1:72": { "key": "3:1:72", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C39H43NO4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccccc4Cc4nc(C(=O)O)cs4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 718.0439999999999, "SO_mean": 4.252490165, "SO_stdev": 0, "T80_mean": 7.089432777, @@ -26817,9 +26817,9 @@ }, "3:1:73": { "key": "3:1:73", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C40H54O2S4", + "smiles": "CCCCCCCCc1ccsc1-c1ccc(-c2cc3c(OC(CC)CCCC)c4sccc4c(OC(CC)CCCC)c3s2)s1", + "molecularWeight": 695.138, "SO_mean": 5.061076919, "SO_stdev": 0, "T80_mean": -2.880982044, @@ -26827,9 +26827,9 @@ }, "3:1:74": { "key": "3:1:74", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C46H57NO6S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc5c(c4)C(=O)CC4(CCN(C(=O)OC(C)(C)C)CC4)O5)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 816.164, "SO_mean": 7.457196672, "SO_stdev": 0, "T80_mean": 2.108909269, @@ -26837,9 +26837,9 @@ }, "3:1:75": { "key": "3:1:75", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C37H47NO5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(OC)c(S(=O)(=O)NCC)c4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 714.0529999999999, "SO_mean": 7.320726678, "SO_stdev": 0, "T80_mean": 2.910790325, @@ -26847,9 +26847,9 @@ }, "3:1:76": { "key": "3:1:76", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C39H50O2S4", + "smiles": "CCCCSCc1ccccc1-c1ccc(-c2cc3c(OC(CC)CCCC)c4sccc4c(OC(CC)CCCC)c3s2)s1", + "molecularWeight": 679.095, "SO_mean": 5.289120561, "SO_stdev": 0, "T80_mean": 7.344386098, @@ -26857,9 +26857,9 @@ }, "3:1:77": { "key": "3:1:77", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C47H52N2O5S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5onc(C)c5NC(=O)OC(C)c5ccccc5)cc4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 821.1429999999999, "SO_mean": 10.6780916, "SO_stdev": 0, "T80_mean": 15.29190444, @@ -26867,9 +26867,9 @@ }, "3:1:78": { "key": "3:1:78", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C31H39N3O2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(N)n[nH]4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 581.8730000000004, "SO_mean": 6.532297039, "SO_stdev": 0, "T80_mean": 16.68538621, @@ -26877,9 +26877,9 @@ }, "3:1:79": { "key": "3:1:79", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C52H70O2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4c(C5CCCCC5)cc(C5CCCCC5)cc4C4CCCCC4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 823.3310000000001, "SO_mean": 4.424364645, "SO_stdev": 0, "T80_mean": 1.765132332, @@ -26887,9 +26887,9 @@ }, "3:1:80": { "key": "3:1:80", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C39H50N2O4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4nc5c(s4)CN(C(=O)OC(C)(C)C)CC5)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 739.1069999999999, "SO_mean": 8.67324086, "SO_stdev": 0, "T80_mean": 3.241945931, @@ -26897,9 +26897,9 @@ }, "3:1:81": { "key": "3:1:81", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C34H40O4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(O)ccc4O)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 608.8910000000003, "SO_mean": 5.766079799, "SO_stdev": 0, "T80_mean": 9.0503353, @@ -26907,9 +26907,9 @@ }, "3:1:82": { "key": "3:1:82", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C42H51FN2O2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc5nc(C)n(C6CCCCC6)c5cc4F)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 731.0809999999999, "SO_mean": 7.482551538, "SO_stdev": 0, "T80_mean": 7.828333108, @@ -26917,9 +26917,9 @@ }, "3:1:83": { "key": "3:1:83", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C46H49NO2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 744.1039999999997, "SO_mean": 10.98623519, "SO_stdev": 0, "T80_mean": 6.009898647, @@ -26927,9 +26927,9 @@ }, "3:1:84": { "key": "3:1:84", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C40H51NO4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(NC(=O)OC(C)(C)C)ccc4C)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 706.0519999999999, "SO_mean": 5.307218814, "SO_stdev": 0, "T80_mean": 3.437072176, @@ -26937,9 +26937,9 @@ }, "3:1:85": { "key": "3:1:85", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C40H49NO5S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(C(=O)OC)ccc4N4CCOCC4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 720.035, "SO_mean": 6.947431365, "SO_stdev": 0, "T80_mean": 9.260886621, @@ -26947,9 +26947,9 @@ }, "3:1:86": { "key": "3:1:86", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C38H46O5S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccccc4OCC(=O)OCC)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 678.982, "SO_mean": 6.176031483, "SO_stdev": 0, "T80_mean": 10.79305429, @@ -26957,9 +26957,9 @@ }, "3:1:87": { "key": "3:1:87", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C37H44O2S3", + "smiles": "C=CCc1ccc(-c2ccc(-c3cc4c(OC(CC)CCCC)c5sccc5c(OC(CC)CCCC)c4s3)s2)cc1", + "molecularWeight": 616.9580000000004, "SO_mean": 7.179193183, "SO_stdev": 0, "T80_mean": 12.32028521, @@ -26967,9 +26967,9 @@ }, "3:1:88": { "key": "3:1:88", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C39H47NO3S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cccc(N5CCCC5)c4C=O)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 674.01, "SO_mean": 5.876400177, "SO_stdev": 0, "T80_mean": 17.05601001, @@ -26977,9 +26977,9 @@ }, "3:1:89": { "key": "3:1:89", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C43H58O2S3", + "smiles": "CCCCCCCCCc1ccc(-c2ccc(-c3cc4c(OC(CC)CCCC)c5sccc5c(OC(CC)CCCC)c4s3)s2)cc1", + "molecularWeight": 703.1360000000001, "SO_mean": 7.831797379, "SO_stdev": 0, "T80_mean": 12.39329176, @@ -26987,9 +26987,9 @@ }, "3:1:90": { "key": "3:1:90", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C38H46O5S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(C=O)cc(OC)c4OCC)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 678.982, "SO_mean": 6.300727935, "SO_stdev": 0, "T80_mean": 5.687924568, @@ -26997,9 +26997,9 @@ }, "3:1:91": { "key": "3:1:91", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C48H60O2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 765.2069999999999, "SO_mean": 6.256739874, "SO_stdev": 0, "T80_mean": 21.03746669, @@ -27007,9 +27007,9 @@ }, "3:1:92": { "key": "3:1:92", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C40H50O5S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(OCC(C)C)cc(C(=O)OC)c4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 707.036, "SO_mean": 6.399493023, "SO_stdev": 0, "T80_mean": 2.181684123, @@ -27017,9 +27017,9 @@ }, "3:1:93": { "key": "3:1:93", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C41H45FO3S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(C(O)c5cccc(F)c5)cc4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 701.0069999999997, "SO_mean": 7.776165706, "SO_stdev": 0, "T80_mean": 19.21215916, @@ -27027,9 +27027,9 @@ }, "3:1:94": { "key": "3:1:94", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C41H54N2O6S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)cc4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 799.1589999999999, "SO_mean": 8.616490135, "SO_stdev": 0, "T80_mean": 11.13603154, @@ -27037,9 +27037,9 @@ }, "3:1:95": { "key": "3:1:95", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C42H45F3O3S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(C(F)(F)F)ccc4OCc4ccccc4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 751.0139999999997, "SO_mean": 7.05952828, "SO_stdev": 0, "T80_mean": 3.635387092, @@ -27047,9 +27047,9 @@ }, "3:1:96": { "key": "3:1:96", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C42H42O4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc5c(c4)C(=O)c4ccccc4C5=O)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 706.9949999999999, "SO_mean": 9.468218484, "SO_stdev": 0, "T80_mean": -2.887329922, @@ -27057,9 +27057,9 @@ }, "3:1:97": { "key": "3:1:97", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C40H52N2O5S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc([N+](=O)[O-])c(NCCC)cc4OCCC)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 737.0659999999999, "SO_mean": 8.956504789, "SO_stdev": 0, "T80_mean": 21.95205554, @@ -27067,9 +27067,9 @@ }, "3:1:98": { "key": "3:1:98", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C35H41NO3S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(C(N)=O)cc4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 619.9180000000002, "SO_mean": 8.009669836, "SO_stdev": 0, "T80_mean": 17.14574604, @@ -27077,9 +27077,9 @@ }, "3:1:99": { "key": "3:1:99", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C37H44O5S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(CC(=O)O)c(OC)c4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 664.955, "SO_mean": 7.317571478, "SO_stdev": 0, "T80_mean": 4.865084204, @@ -27087,9 +27087,9 @@ }, "3:1:100": { "key": "3:1:100", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=C[C-]=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C53H50O3S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 831.1809999999998, "SO_mean": 9.914273807, "SO_stdev": 0, "T80_mean": 17.60457456, @@ -27097,9 +27097,9 @@ }, "3:2:0": { "key": "3:2:0", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C28H36O2S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 547.6880000000003, "SO_mean": 7.368693368000001, "SO_stdev": 1.6782787967701573, "T80_mean": 10.81458259487, @@ -27107,9 +27107,9 @@ }, "3:2:1": { "key": "3:2:1", - "chemicalFormula": "C22H31S", - "smiles": "C1=[C+]C=[C-]C=C1CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 327.6, + "chemicalFormula": "C38H48N2O5S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc([N+](=O)[O-])c(N)cc4OCC(C)C)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 755.9049999999997, "SO_mean": 9.541373287, "SO_stdev": 0, "T80_mean": 22.52096084, @@ -27117,9 +27117,9 @@ }, "3:2:2": { "key": "3:2:2", - "chemicalFormula": "C17H20N3", - "smiles": "C1=[C+]C=[C-]C=C1CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 266.4, + "chemicalFormula": "C44H62O2S3Se", + "smiles": "CCCCCCCCCCCCc1ccsc1-c1ccc(-c2cc3c(OC(CC)CCCC)c4sccc4c(OC(CC)CCCC)c3s2)[se]1", + "molecularWeight": 798.139, "SO_mean": 5.927402317, "SO_stdev": 0, "T80_mean": 11.69625998, @@ -27127,9 +27127,9 @@ }, "3:2:3": { "key": "3:2:3", - "chemicalFormula": "C21H22NO3", - "smiles": "C1=[C+]C=[C-]C=C1CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 336.4, + "chemicalFormula": "C38H46FNO3S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(F)cc4C(=O)NCCC)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 726.8819999999997, "SO_mean": 3.603992614, "SO_stdev": 0, "T80_mean": 3.768271713, @@ -27137,9 +27137,9 @@ }, "3:2:4": { "key": "3:2:4", - "chemicalFormula": "C17H14NO2", - "smiles": "C1=[C+]C=[C-]C=C1CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 264.29999999999995, + "chemicalFormula": "C34H39FO2S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cccc(F)c4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 641.7759999999998, "SO_mean": 6.102071329, "SO_stdev": 0, "T80_mean": 2.056402501, @@ -27147,9 +27147,9 @@ }, "3:2:5": { "key": "3:2:5", - "chemicalFormula": "C30H19", - "smiles": "C1=[C+]C=[C-]C=C1C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 379.5, + "chemicalFormula": "C33H43N3O4S3Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cn(S(=O)(=O)N(C)C)cn4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 720.8849999999998, "SO_mean": 6.839441666, "SO_stdev": 0, "T80_mean": 15.56955481, @@ -27157,9 +27157,9 @@ }, "3:2:6": { "key": "3:2:6", - "chemicalFormula": "C26H21O2", - "smiles": "C1=[C+]C=[C-]C=C1C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 365.5, + "chemicalFormula": "C40H43NO5S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccccc4Oc4ccc([N+](=O)[O-])cc4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 760.8799999999997, "SO_mean": 4.011957105, "SO_stdev": 0, "T80_mean": 28.57593862, @@ -27167,9 +27167,9 @@ }, "3:2:7": { "key": "3:2:7", - "chemicalFormula": "C17H14NOS", - "smiles": "C1=[C+]C=[C-]C=C1COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 280.4, + "chemicalFormula": "C39H51N3O2S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cnc(N5CCN(C)CC5)cc4C)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 736.9499999999998, "SO_mean": 6.972669624, "SO_stdev": 0, "T80_mean": 14.77940285, @@ -27177,9 +27177,9 @@ }, "3:2:8": { "key": "3:2:8", - "chemicalFormula": "C18H18NO2", - "smiles": "C1=[C+]C=[C-]C=C1CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 292.4, + "chemicalFormula": "C36H42N2O6S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(C(=O)OC)cc([N+](=O)[O-])c4N)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 741.8339999999997, "SO_mean": 6.198732838, "SO_stdev": 0, "T80_mean": 12.58519522, @@ -27187,9 +27187,9 @@ }, "3:2:9": { "key": "3:2:9", - "chemicalFormula": "C24H26NO4", - "smiles": "C1=[C+]C=[C-]C=C1CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 392.5, + "chemicalFormula": "C46H49FO2S3Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(C)c(Cc5ccc(-c6ccc(F)cc6)s5)c4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 828.0549999999998, "SO_mean": 8.499469905, "SO_stdev": 0, "T80_mean": 17.89754351, @@ -27197,9 +27197,9 @@ }, "3:2:10": { "key": "3:2:10", - "chemicalFormula": "C26H29", - "smiles": "C1=[C+]C=[C-]C=C1CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 341.5, + "chemicalFormula": "C35H38N2O8S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4c(C(=O)O)cc([N+](=O)[O-])cc4[N+](=O)[O-])[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 757.7889999999996, "SO_mean": 5.284543908, "SO_stdev": 0, "T80_mean": 21.00481054, @@ -27207,9 +27207,9 @@ }, "3:2:11": { "key": "3:2:11", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C37H41NO2S4Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5csc(=S)[nH]5)cc4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 738.9679999999996, "SO_mean": 9.946166817, "SO_stdev": 0, "T80_mean": -5.917603048, @@ -27217,9 +27217,9 @@ }, "3:2:12": { "key": "3:2:12", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C48H52O4S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(OCc5ccccc5)cc(OCc5ccccc5)c4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 836.0339999999999, "SO_mean": 7.550320137, "SO_stdev": 0, "T80_mean": 10.75768137, @@ -27227,9 +27227,9 @@ }, "3:2:13": { "key": "3:2:13", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C36H40N2O3S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc5c(=O)[nH]cnc5c4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 691.8209999999998, "SO_mean": 8.236732293, "SO_stdev": 0, "T80_mean": 13.9358036, @@ -27237,9 +27237,9 @@ }, "3:2:14": { "key": "3:2:14", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C37H44O5S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(C(=O)OC)ccc4OC)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 711.8479999999998, "SO_mean": 6.845605324, "SO_stdev": 0, "T80_mean": 11.78297572, @@ -27247,9 +27247,9 @@ }, "3:2:15": { "key": "3:2:15", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C40H47NO4S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc5c(ccn5CC(=O)OCC)c4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 748.9129999999998, "SO_mean": 7.195699875, "SO_stdev": 0, "T80_mean": 6.179959447, @@ -27257,9 +27257,9 @@ }, "3:2:16": { "key": "3:2:16", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C37H46O2S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(C)c(C)cc4C)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 665.867, "SO_mean": 5.652757207, "SO_stdev": 0, "T80_mean": 4.132936681, @@ -27267,9 +27267,9 @@ }, "3:2:17": { "key": "3:2:17", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C42H43NO7S3Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(S(=O)(=O)O)c(N)c5c4C(=O)c4ccccc4C5=O)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 848.9669999999999, "SO_mean": 6.898528021, "SO_stdev": 0, "T80_mean": 24.68749155, @@ -27277,9 +27277,9 @@ }, "3:2:18": { "key": "3:2:18", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C43H53NO5S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc5c(c4)CCC(=O)N5CC(=O)OC(C)(C)C)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 806.9929999999999, "SO_mean": 8.594296886, "SO_stdev": 0, "T80_mean": 14.17996045, @@ -27287,9 +27287,9 @@ }, "3:2:19": { "key": "3:2:19", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C36H46N2O4S4Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(S(=O)(=O)N5CCNCC5)s4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 778.0019999999998, "SO_mean": 8.806096191, "SO_stdev": 0, "T80_mean": 5.361438841, @@ -27297,9 +27297,9 @@ }, "3:2:20": { "key": "3:2:20", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C41H50N2O5S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(C(=O)NC5CCCCC5)cc4[N+](=O)[O-])[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 793.954, "SO_mean": 7.131531218, "SO_stdev": 0, "T80_mean": 9.051474351, @@ -27307,9 +27307,9 @@ }, "3:2:21": { "key": "3:2:21", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C50H59FN4O4S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(Nc5ncnc6cc(OCC7CCN(C)CC7)c(OC)cc56)c(F)c4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 942.1379999999999, "SO_mean": 12.4376458, "SO_stdev": 0, "T80_mean": 4.553039323, @@ -27317,9 +27317,9 @@ }, "3:2:22": { "key": "3:2:22", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C42H48N2O5S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc([N+](=O)[O-])ccc4NCc4ccc(OC)cc4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 803.9489999999998, "SO_mean": 6.081013067, "SO_stdev": 0, "T80_mean": 14.58041041, @@ -27327,9 +27327,9 @@ }, "3:2:23": { "key": "3:2:23", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C39H45NO4S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4c(C(=O)OCC)[nH]c5ccccc45)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 734.8859999999996, "SO_mean": 6.662615789, "SO_stdev": 0, "T80_mean": 1.472831283, @@ -27337,9 +27337,9 @@ }, "3:2:24": { "key": "3:2:24", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C41H44FNO3S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(F)cc4C(=O)Nc4ccccc4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 760.8989999999997, "SO_mean": 5.492412852, "SO_stdev": 0, "T80_mean": 10.98282, @@ -27347,9 +27347,9 @@ }, "3:2:25": { "key": "3:2:25", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C39H45NO3S3Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(-c5csc(C)n5)ccc4OC)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 750.9539999999997, "SO_mean": 8.315002862, "SO_stdev": 0, "T80_mean": 13.33319703, @@ -27357,9 +27357,9 @@ }, "3:2:26": { "key": "3:2:26", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C42H43N3O5S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5noc(-c6cccc([N+](=O)[O-])c6)n5)cc4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 812.9159999999998, "SO_mean": 10.24583381, "SO_stdev": 0, "T80_mean": 10.64592543, @@ -27367,9 +27367,9 @@ }, "3:2:27": { "key": "3:2:27", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C52H50O2S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 850.0639999999999, "SO_mean": 7.222732487, "SO_stdev": 0, "T80_mean": 37.449777, @@ -27377,9 +27377,9 @@ }, "3:2:28": { "key": "3:2:28", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C43H45NO4S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(C)c(N)c5c4C(=O)c4ccccc4C5=O)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 782.9299999999998, "SO_mean": 6.555491427, "SO_stdev": 0, "T80_mean": 21.25516739, @@ -27387,9 +27387,9 @@ }, "3:2:29": { "key": "3:2:29", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C33H40O2S3Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(C)s4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 643.8419999999999, "SO_mean": 8.54170062, "SO_stdev": 0, "T80_mean": 4.257311096, @@ -27397,9 +27397,9 @@ }, "3:2:30": { "key": "3:2:30", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C43H50O4S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccccc4OCCOCc4ccccc4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 773.9629999999999, "SO_mean": 5.290580832, "SO_stdev": 0, "T80_mean": -3.576013163, @@ -27407,9 +27407,9 @@ }, "3:2:31": { "key": "3:2:31", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C50H52N2O2S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cn4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 856.0719999999998, "SO_mean": 8.065298678, "SO_stdev": 0, "T80_mean": 10.38569862, @@ -27417,9 +27417,9 @@ }, "3:2:32": { "key": "3:2:32", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C37H42N2O2S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cccc5ccc(N)nc45)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 689.8489999999998, "SO_mean": 7.782799644, "SO_stdev": 0, "T80_mean": 5.372545135, @@ -27427,9 +27427,9 @@ }, "3:2:33": { "key": "3:2:33", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C42H53NO6S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 810.9809999999999, "SO_mean": 6.878161837, "SO_stdev": 0, "T80_mean": 3.377291469, @@ -27437,9 +27437,9 @@ }, "3:2:34": { "key": "3:2:34", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C48H48O2S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 800.0039999999998, "SO_mean": 6.332486078, "SO_stdev": 0, "T80_mean": 18.83135556, @@ -27447,9 +27447,9 @@ }, "3:2:35": { "key": "3:2:35", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C40H44O4S3Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(S(=O)(=O)c5ccccc5)cc4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 763.9489999999996, "SO_mean": 7.878288463, "SO_stdev": 0, "T80_mean": 5.900376107, @@ -27457,9 +27457,9 @@ }, "3:2:36": { "key": "3:2:36", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C39H48F3NO5S3Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(OC(F)(F)F)ccc4S(=O)(=O)N(CC)CC)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 842.9699999999998, "SO_mean": 5.801109618, "SO_stdev": 0, "T80_mean": 17.96552321, @@ -27467,9 +27467,9 @@ }, "3:2:37": { "key": "3:2:37", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C36H41FO5S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(F)cc4OCC(=O)O)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 715.8109999999998, "SO_mean": 5.885423271, "SO_stdev": 0, "T80_mean": 3.377937038, @@ -27477,9 +27477,9 @@ }, "3:2:38": { "key": "3:2:38", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C42H51NO5S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cn(C(=O)OC(C)(C)C)c5ccc(OC)cc45)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 792.9659999999999, "SO_mean": 7.038396418, "SO_stdev": 0, "T80_mean": 5.85914405, @@ -27487,9 +27487,9 @@ }, "3:2:39": { "key": "3:2:39", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C35H39FN2O2S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(C#N)c(N)c4F)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 681.8009999999998, "SO_mean": 8.700919165, "SO_stdev": 0, "T80_mean": 3.939871012, @@ -27497,9 +27497,9 @@ }, "3:2:40": { "key": "3:2:40", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C38H42O2S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc5ccccc5c4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 673.8459999999998, "SO_mean": 8.416681699, "SO_stdev": 0, "T80_mean": 2.425834083, @@ -27507,9 +27507,9 @@ }, "3:2:41": { "key": "3:2:41", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C34H41N3O4S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cnc(N)c(C(=O)OC)n4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 698.8129999999998, "SO_mean": 9.408894686, "SO_stdev": 0, "T80_mean": 6.535140742, @@ -27517,9 +27517,9 @@ }, "3:2:42": { "key": "3:2:42", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C38H46N2O4S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc([N+](=O)[O-])ccc4N4CCCC4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 737.8899999999998, "SO_mean": 6.444877417, "SO_stdev": 0, "T80_mean": 4.415397839, @@ -27527,9 +27527,9 @@ }, "3:2:43": { "key": "3:2:43", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C36H44N2O2S3Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccccc4NC(=S)NC)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 711.9209999999997, "SO_mean": 5.166274769, "SO_stdev": 0, "T80_mean": 7.344708334, @@ -27537,9 +27537,9 @@ }, "3:2:44": { "key": "3:2:44", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C34H40N4O2S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(C)cn5nnnc45)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 679.8139999999997, "SO_mean": 8.321560585, "SO_stdev": 0, "T80_mean": 0.622915443, @@ -27547,9 +27547,9 @@ }, "3:2:45": { "key": "3:2:45", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C42H44O2S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc5cc6ccccc6cc5c4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 723.9059999999997, "SO_mean": 11.56279823, "SO_stdev": 0, "T80_mean": 13.15669108, @@ -27557,9 +27557,9 @@ }, "3:2:46": { "key": "3:2:46", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C52H54O2S2SeSi", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)c4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 882.1819999999998, "SO_mean": 7.082321227, "SO_stdev": 0, "T80_mean": 12.44351801, @@ -27567,9 +27567,9 @@ }, "3:2:47": { "key": "3:2:47", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C32H38O3S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccco4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 613.7470000000001, "SO_mean": 7.474264861, "SO_stdev": 0, "T80_mean": 4.808768646, @@ -27577,9 +27577,9 @@ }, "3:2:48": { "key": "3:2:48", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C33H41N3O2S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(N)c(N)cn4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 654.8039999999999, "SO_mean": 8.645651062, "SO_stdev": 0, "T80_mean": 11.83118261, @@ -27587,9 +27587,9 @@ }, "3:2:49": { "key": "3:2:49", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C39H50N2O4S3Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(S(=O)(=O)N5CCN(C)CC5)cc4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 785.9999999999999, "SO_mean": 7.481042382, "SO_stdev": 0, "T80_mean": 0.75650131, @@ -27597,9 +27597,9 @@ }, "3:2:50": { "key": "3:2:50", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C33H41N3O2S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cnc(N)nc4C)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 654.8039999999999, "SO_mean": 5.933705986, "SO_stdev": 0, "T80_mean": 19.58753261, @@ -27607,9 +27607,9 @@ }, "3:2:51": { "key": "3:2:51", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C35H38F4O3S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(OC(F)(F)F)c(F)c4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 725.7719999999996, "SO_mean": 7.259248093, "SO_stdev": 0, "T80_mean": 16.39625877, @@ -27617,9 +27617,9 @@ }, "3:2:52": { "key": "3:2:52", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C41H45FO4S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(OCc5ccccc5)c(F)c4O)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 763.8989999999997, "SO_mean": 7.251668548, "SO_stdev": 0, "T80_mean": 5.364228614, @@ -27627,9 +27627,9 @@ }, "3:2:53": { "key": "3:2:53", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C37H45NO4S3Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cccc(S(=O)(=O)N5CCC5)c4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 742.9309999999997, "SO_mean": 6.952740339, "SO_stdev": 0, "T80_mean": 15.17928326, @@ -27637,9 +27637,9 @@ }, "3:2:54": { "key": "3:2:54", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C38H45N3O3S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccccc4Cc4noc(CN)n4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 734.8899999999998, "SO_mean": 4.201813489, "SO_stdev": 0, "T80_mean": 3.876518705, @@ -27647,9 +27647,9 @@ }, "3:2:55": { "key": "3:2:55", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C36H38F3NO2S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(C(F)(F)F)ccc4C#N)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 716.7929999999997, "SO_mean": 5.642744642, "SO_stdev": 0, "T80_mean": 10.63255178, @@ -27657,9 +27657,9 @@ }, "3:2:56": { "key": "3:2:56", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C35H40N2O2S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(N)cc4C#N)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 663.8109999999999, "SO_mean": 7.392144333, "SO_stdev": 0, "T80_mean": 9.943632473, @@ -27667,9 +27667,9 @@ }, "3:2:57": { "key": "3:2:57", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C35H38F3NO4S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc([N+](=O)[O-])cc(C(F)(F)F)c4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 736.7799999999996, "SO_mean": 6.947772615, "SO_stdev": 0, "T80_mean": 18.41232222, @@ -27677,9 +27677,9 @@ }, "3:2:58": { "key": "3:2:58", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C37H40N2O4S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc([N+](=O)[O-])c5ncccc45)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 719.8309999999998, "SO_mean": 7.478412162, "SO_stdev": 0, "T80_mean": 13.77857692, @@ -27687,9 +27687,9 @@ }, "3:2:59": { "key": "3:2:59", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C37H46O4S3Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cccc(S(=O)(=O)CCC)c4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 729.9319999999998, "SO_mean": 7.185557995, "SO_stdev": 0, "T80_mean": 17.64093087, @@ -27697,9 +27697,9 @@ }, "3:2:60": { "key": "3:2:60", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C33H35F4NO2S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4c(F)c(F)nc(F)c4F)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 696.7339999999997, "SO_mean": 6.953625253, "SO_stdev": 0, "T80_mean": 14.80356981, @@ -27707,9 +27707,9 @@ }, "3:2:61": { "key": "3:2:61", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C36H44N2O4S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(N)c(N)c(C(=O)OC)c4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 711.8519999999999, "SO_mean": 8.678689279, "SO_stdev": 0, "T80_mean": 3.036208069, @@ -27717,9 +27717,9 @@ }, "3:2:62": { "key": "3:2:62", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C42H55N3O6S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 841.011, "SO_mean": 7.635851751, "SO_stdev": 0, "T80_mean": 15.74322554, @@ -27727,9 +27727,9 @@ }, "3:2:63": { "key": "3:2:63", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C42H44FNO2S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc5[nH]c(-c6ccccc6F)cc5c4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 756.9109999999996, "SO_mean": 9.506417844, "SO_stdev": 0, "T80_mean": 1.347901252, @@ -27737,9 +27737,9 @@ }, "3:2:64": { "key": "3:2:64", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C44H54O3S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(O)c(C56CC7CC(CC(C7)C5)C6)c4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 774.007, "SO_mean": 8.149112654, "SO_stdev": 0, "T80_mean": 15.49586386, @@ -27747,9 +27747,9 @@ }, "3:2:65": { "key": "3:2:65", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C38H42N2O3S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(Oc5cccnc5)nc4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 717.8589999999997, "SO_mean": 6.956376293, "SO_stdev": 0, "T80_mean": 4.458268691, @@ -27757,9 +27757,9 @@ }, "3:2:66": { "key": "3:2:66", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C37H41FO4S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(C=CC(=O)O)cc4F)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 711.8229999999998, "SO_mean": 11.13721464, "SO_stdev": 0, "T80_mean": 1.103208099, @@ -27767,9 +27767,9 @@ }, "3:2:67": { "key": "3:2:67", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C39H51NO4S3Se", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(-c2ccc(-c3cc4c(OC(CC)CCCC)c5sccc5c(OC(CC)CCCC)c4s3)[se]2)c1", + "molecularWeight": 773.0010000000001, "SO_mean": 6.675300505, "SO_stdev": 0, "T80_mean": 12.70654866, @@ -27777,9 +27777,9 @@ }, "3:2:68": { "key": "3:2:68", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C41H42F3NO5S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(Oc5ccc(C(F)(F)F)cc5[N+](=O)[O-])cc4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 828.8769999999997, "SO_mean": 8.17334201, "SO_stdev": 0, "T80_mean": 11.88259678, @@ -27787,9 +27787,9 @@ }, "3:2:69": { "key": "3:2:69", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C32H36N2O2S3Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4nc(C#N)cs4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 655.8129999999999, "SO_mean": 7.836542362, "SO_stdev": 0, "T80_mean": 10.50022713, @@ -27797,9 +27797,9 @@ }, "3:2:70": { "key": "3:2:70", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C41H53NO4S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(C(C)NC(=O)OC(C)(C)C)cc4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 766.9719999999998, "SO_mean": 7.751360878, "SO_stdev": 0, "T80_mean": 16.8053457, @@ -27807,9 +27807,9 @@ }, "3:2:71": { "key": "3:2:71", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C41H49NO4S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc5ccn(C(=O)OC(C)(C)C)c5c4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 762.9399999999997, "SO_mean": 8.396244384, "SO_stdev": 0, "T80_mean": 6.26082069, @@ -27817,9 +27817,9 @@ }, "3:2:72": { "key": "3:2:72", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C39H43NO4S3Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccccc4Cc4nc(C(=O)O)cs4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 764.9369999999997, "SO_mean": 3.942757732, "SO_stdev": 0, "T80_mean": 11.64236757, @@ -27827,9 +27827,9 @@ }, "3:2:73": { "key": "3:2:73", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C40H54O2S3Se", + "smiles": "CCCCCCCCc1ccsc1-c1ccc(-c2cc3c(OC(CC)CCCC)c4sccc4c(OC(CC)CCCC)c3s2)[se]1", + "molecularWeight": 742.0310000000001, "SO_mean": 6.041162408, "SO_stdev": 0, "T80_mean": 4.492817746, @@ -27837,9 +27837,9 @@ }, "3:2:74": { "key": "3:2:74", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C46H57NO6S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc5c(c4)C(=O)CC4(CCN(C(=O)OC(C)(C)C)CC4)O5)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 863.057, "SO_mean": 8.144361296, "SO_stdev": 0, "T80_mean": 18.96343076, @@ -27847,9 +27847,9 @@ }, "3:2:75": { "key": "3:2:75", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C37H47NO5S3Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(OC)c(S(=O)(=O)NCC)c4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 760.9459999999997, "SO_mean": 7.827310243, "SO_stdev": 0, "T80_mean": 17.34406796, @@ -27857,9 +27857,9 @@ }, "3:2:76": { "key": "3:2:76", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C39H50O2S3Se", + "smiles": "CCCCSCc1ccccc1-c1ccc(-c2cc3c(OC(CC)CCCC)c4sccc4c(OC(CC)CCCC)c3s2)[se]1", + "molecularWeight": 725.988, "SO_mean": 4.526398876, "SO_stdev": 0, "T80_mean": 9.399368889, @@ -27867,9 +27867,9 @@ }, "3:2:77": { "key": "3:2:77", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C47H52N2O5S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5onc(C)c5NC(=O)OC(C)c5ccccc5)cc4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 868.036, "SO_mean": 10.38635302, "SO_stdev": 0, "T80_mean": 14.84820738, @@ -27877,9 +27877,9 @@ }, "3:2:78": { "key": "3:2:78", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C31H39N3O2S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(N)n[nH]4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 628.766, "SO_mean": 6.360117308, "SO_stdev": 0, "T80_mean": 18.25529911, @@ -27887,9 +27887,9 @@ }, "3:2:79": { "key": "3:2:79", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C52H70O2S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4c(C5CCCCC5)cc(C5CCCCC5)cc4C4CCCCC4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 870.2240000000002, "SO_mean": 3.908927051, "SO_stdev": 0, "T80_mean": 4.470947174, @@ -27897,9 +27897,9 @@ }, "3:2:80": { "key": "3:2:80", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C39H50N2O4S3Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4nc5c(s4)CN(C(=O)OC(C)(C)C)CC5)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 785.9999999999999, "SO_mean": 8.461252237, "SO_stdev": 0, "T80_mean": 4.625133178, @@ -27907,9 +27907,9 @@ }, "3:2:81": { "key": "3:2:81", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C34H40O4S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(O)ccc4O)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 655.7839999999999, "SO_mean": 7.615833657, "SO_stdev": 0, "T80_mean": 7.898604838, @@ -27917,9 +27917,9 @@ }, "3:2:82": { "key": "3:2:82", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C42H51FN2O2S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc5nc(C)n(C6CCCCC6)c5cc4F)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 777.9739999999999, "SO_mean": 8.790196725, "SO_stdev": 0, "T80_mean": 18.25117596, @@ -27927,9 +27927,9 @@ }, "3:2:83": { "key": "3:2:83", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C46H49NO2S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 790.9969999999997, "SO_mean": 11.17430682, "SO_stdev": 0, "T80_mean": 9.166458538, @@ -27937,9 +27937,9 @@ }, "3:2:84": { "key": "3:2:84", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C40H51NO4S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(NC(=O)OC(C)(C)C)ccc4C)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 752.9449999999997, "SO_mean": 5.859381249, "SO_stdev": 0, "T80_mean": 16.04048606, @@ -27947,9 +27947,9 @@ }, "3:2:85": { "key": "3:2:85", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C40H49NO5S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(C(=O)OC)ccc4N4CCOCC4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 766.9279999999999, "SO_mean": 5.497070562, "SO_stdev": 0, "T80_mean": 3.01706721, @@ -27957,9 +27957,9 @@ }, "3:2:86": { "key": "3:2:86", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C38H46O5S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccccc4OCC(=O)OCC)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 725.8749999999998, "SO_mean": 6.893604527, "SO_stdev": 0, "T80_mean": 14.67183988, @@ -27967,9 +27967,9 @@ }, "3:2:87": { "key": "3:2:87", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C37H44O2S2Se", + "smiles": "C=CCc1ccc(-c2ccc(-c3cc4c(OC(CC)CCCC)c5sccc5c(OC(CC)CCCC)c4s3)[se]2)cc1", + "molecularWeight": 663.8510000000005, "SO_mean": 7.595953562, "SO_stdev": 0, "T80_mean": 13.10646915, @@ -27977,9 +27977,9 @@ }, "3:2:88": { "key": "3:2:88", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C39H47NO3S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cccc(N5CCCC5)c4C=O)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 720.9029999999999, "SO_mean": 6.232517695, "SO_stdev": 0, "T80_mean": 5.188067095, @@ -27987,9 +27987,9 @@ }, "3:2:89": { "key": "3:2:89", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C43H58O2S2Se", + "smiles": "CCCCCCCCCc1ccc(-c2ccc(-c3cc4c(OC(CC)CCCC)c5sccc5c(OC(CC)CCCC)c4s3)[se]2)cc1", + "molecularWeight": 750.0290000000001, "SO_mean": 7.0827999, "SO_stdev": 0, "T80_mean": 3.192958916, @@ -27997,9 +27997,9 @@ }, "3:2:90": { "key": "3:2:90", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C38H46O5S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(C=O)cc(OC)c4OCC)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 725.8749999999998, "SO_mean": 6.40214224, "SO_stdev": 0, "T80_mean": 16.03876077, @@ -28007,9 +28007,9 @@ }, "3:2:91": { "key": "3:2:91", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C48H60O2S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 812.0999999999999, "SO_mean": 4.795573918, "SO_stdev": 0, "T80_mean": 4.114408927, @@ -28017,9 +28017,9 @@ }, "3:2:92": { "key": "3:2:92", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C40H50O5S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(OCC(C)C)cc(C(=O)OC)c4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 753.9289999999997, "SO_mean": 7.12668452, "SO_stdev": 0, "T80_mean": 18.62258731, @@ -28027,9 +28027,9 @@ }, "3:2:93": { "key": "3:2:93", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C41H45FO3S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(C(O)c5cccc(F)c5)cc4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 747.8999999999996, "SO_mean": 7.929419797, "SO_stdev": 0, "T80_mean": 17.30753209, @@ -28037,9 +28037,9 @@ }, "3:2:94": { "key": "3:2:94", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C41H54N2O6S3Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)cc4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 846.0519999999999, "SO_mean": 7.597244956, "SO_stdev": 0, "T80_mean": 7.411039465, @@ -28047,9 +28047,9 @@ }, "3:2:95": { "key": "3:2:95", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C42H45F3O3S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(C(F)(F)F)ccc4OCc4ccccc4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 797.9069999999997, "SO_mean": 7.240884568, "SO_stdev": 0, "T80_mean": 15.05934323, @@ -28057,9 +28057,9 @@ }, "3:2:96": { "key": "3:2:96", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C42H42O4S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc5c(c4)C(=O)c4ccccc4C5=O)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 753.8879999999997, "SO_mean": 9.133075527, "SO_stdev": 0, "T80_mean": 10.66691092, @@ -28067,9 +28067,9 @@ }, "3:2:97": { "key": "3:2:97", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C40H52N2O5S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc([N+](=O)[O-])c(NCCC)cc4OCCC)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 783.959, "SO_mean": 10.20229686, "SO_stdev": 0, "T80_mean": 23.17990815, @@ -28077,9 +28077,9 @@ }, "3:2:98": { "key": "3:2:98", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C35H41NO3S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(C(N)=O)cc4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 666.8109999999998, "SO_mean": 8.189601912, "SO_stdev": 0, "T80_mean": 6.353996715, @@ -28087,9 +28087,9 @@ }, "3:2:99": { "key": "3:2:99", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C37H44O5S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(CC(=O)O)c(OC)c4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 711.8479999999998, "SO_mean": 6.790410906, "SO_stdev": 0, "T80_mean": 11.00882963, @@ -28097,9 +28097,9 @@ }, "3:2:100": { "key": "3:2:100", - "chemicalFormula": "C6H4", - "smiles": "C1=[C+]C=[C-]C=C1", - "molecularWeight": 76.1, + "chemicalFormula": "C53H50O3S2Se", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)[se]3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 878.0739999999998, "SO_mean": 9.974142475, "SO_stdev": 0, "T80_mean": 13.25322872, @@ -28107,9 +28107,9 @@ }, "3:3:0": { "key": "3:3:0", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C30H36O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sccc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 556.8840000000004, "SO_mean": 9.811055956159999, "SO_stdev": 1.736018405756247, "T80_mean": 7.74890633255, @@ -28117,9 +28117,9 @@ }, "3:3:1": { "key": "3:3:1", - "chemicalFormula": "C20H29S2", - "smiles": "[C+]1=CC=[C-]S1CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 333.6, + "chemicalFormula": "C40H48N2O5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cc([N+](=O)[O-])c(N)cc5OCC(C)C)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 765.1009999999999, "SO_mean": 10.88549063, "SO_stdev": 0, "T80_mean": 20.52416385, @@ -28127,9 +28127,9 @@ }, "3:3:2": { "key": "3:3:2", - "chemicalFormula": "C15H18N3S", - "smiles": "[C+]1=CC=[C-]S1CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 272.4, + "chemicalFormula": "C46H62O2S5", + "smiles": "CCCCCCCCCCCCc1ccsc1-c1cc2sc(-c3cc4c(OC(CC)CCCC)c5sccc5c(OC(CC)CCCC)c4s3)cc2s1", + "molecularWeight": 807.3349999999999, "SO_mean": 7.825095207, "SO_stdev": 0, "T80_mean": 0.945248134, @@ -28137,9 +28137,9 @@ }, "3:3:3": { "key": "3:3:3", - "chemicalFormula": "C19H20NO3S", - "smiles": "[C+]1=CC=[C-]S1CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 342.4, + "chemicalFormula": "C40H46FNO3S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc(F)cc5C(=O)NCCC)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 736.0779999999997, "SO_mean": 7.04765742, "SO_stdev": 0, "T80_mean": 1.620973345, @@ -28147,9 +28147,9 @@ }, "3:3:4": { "key": "3:3:4", - "chemicalFormula": "C15H12NO2S", - "smiles": "[C+]1=CC=[C-]S1CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 270.29999999999995, + "chemicalFormula": "C36H39FO2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cccc(F)c5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 650.972, "SO_mean": 9.61231351, "SO_stdev": 0, "T80_mean": 5.970085956, @@ -28157,9 +28157,9 @@ }, "3:3:5": { "key": "3:3:5", - "chemicalFormula": "C28H17S", - "smiles": "[C+]1=CC=[C-]S1C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 385.5, + "chemicalFormula": "C35H43N3O4S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cn(S(=O)(=O)N(C)C)cn5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 730.0809999999998, "SO_mean": 9.065093189, "SO_stdev": 0, "T80_mean": 2.77689456, @@ -28167,9 +28167,9 @@ }, "3:3:6": { "key": "3:3:6", - "chemicalFormula": "C24H19O2S", - "smiles": "[C+]1=CC=[C-]S1C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 371.5, + "chemicalFormula": "C42H43NO5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccccc5Oc5ccc([N+](=O)[O-])cc5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 770.0759999999998, "SO_mean": 8.412966737, "SO_stdev": 0, "T80_mean": 16.91986453, @@ -28177,9 +28177,9 @@ }, "3:3:7": { "key": "3:3:7", - "chemicalFormula": "C15H12NOS2", - "smiles": "[C+]1=CC=[C-]S1COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 286.4, + "chemicalFormula": "C41H51N3O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cnc(N6CCN(C)CC6)cc5C)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 746.1459999999998, "SO_mean": 10.38104012, "SO_stdev": 0, "T80_mean": 10.20285047, @@ -28187,9 +28187,9 @@ }, "3:3:8": { "key": "3:3:8", - "chemicalFormula": "C16H16NO2S", - "smiles": "[C+]1=CC=[C-]S1CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 298.4, + "chemicalFormula": "C38H42N2O6S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cc(C(=O)OC)cc([N+](=O)[O-])c5N)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 751.0299999999999, "SO_mean": 8.389681074, "SO_stdev": 0, "T80_mean": 15.89066111, @@ -28197,9 +28197,9 @@ }, "3:3:9": { "key": "3:3:9", - "chemicalFormula": "C22H24NO4S", - "smiles": "[C+]1=CC=[C-]S1CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 398.5, + "chemicalFormula": "C48H49FO2S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc(C)c(Cc6ccc(-c7ccc(F)cc7)s6)c5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 837.2509999999997, "SO_mean": 10.72425134, "SO_stdev": 0, "T80_mean": 13.23785214, @@ -28207,9 +28207,9 @@ }, "3:3:10": { "key": "3:3:10", - "chemicalFormula": "C24H27S", - "smiles": "[C+]1=CC=[C-]S1CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 347.5, + "chemicalFormula": "C37H38N2O8S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5c(C(=O)O)cc([N+](=O)[O-])cc5[N+](=O)[O-])cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 766.9849999999998, "SO_mean": 7.985672142, "SO_stdev": 0, "T80_mean": 33.9435426, @@ -28217,9 +28217,9 @@ }, "3:3:11": { "key": "3:3:11", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C39H41NO2S6", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc(-c6csc(=S)[nH]6)cc5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 748.1639999999996, "SO_mean": 13.48864026, "SO_stdev": 0, "T80_mean": -4.947065088, @@ -28227,9 +28227,9 @@ }, "3:3:12": { "key": "3:3:12", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C50H52O4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cc(OCc6ccccc6)cc(OCc6ccccc6)c5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 845.2299999999999, "SO_mean": 9.488335621, "SO_stdev": 0, "T80_mean": 4.003698739, @@ -28237,9 +28237,9 @@ }, "3:3:13": { "key": "3:3:13", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C38H40N2O3S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc6c(=O)[nH]cnc6c5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 701.0169999999998, "SO_mean": 10.58009468, "SO_stdev": 0, "T80_mean": 3.651784974, @@ -28247,9 +28247,9 @@ }, "3:3:14": { "key": "3:3:14", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C39H44O5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cc(C(=O)OC)ccc5OC)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 721.0439999999999, "SO_mean": 7.909158313, "SO_stdev": 0, "T80_mean": 5.933210191, @@ -28257,9 +28257,9 @@ }, "3:3:15": { "key": "3:3:15", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C42H47NO4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc6c(ccn6CC(=O)OCC)c5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 758.1089999999998, "SO_mean": 10.35639685, "SO_stdev": 0, "T80_mean": 8.073547688, @@ -28267,9 +28267,9 @@ }, "3:3:16": { "key": "3:3:16", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C39H46O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cc(C)c(C)cc5C)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 675.0629999999999, "SO_mean": 7.177840929, "SO_stdev": 0, "T80_mean": 3.4100779, @@ -28277,9 +28277,9 @@ }, "3:3:17": { "key": "3:3:17", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C44H43NO7S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cc(S(=O)(=O)O)c(N)c6c5C(=O)c5ccccc5C6=O)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 858.1629999999998, "SO_mean": 8.898502665, "SO_stdev": 0, "T80_mean": 29.26010059, @@ -28287,9 +28287,9 @@ }, "3:3:18": { "key": "3:3:18", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C45H53NO5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc6c(c5)CCC(=O)N6CC(=O)OC(C)(C)C)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 816.189, "SO_mean": 10.57384488, "SO_stdev": 0, "T80_mean": -0.588641033, @@ -28297,9 +28297,9 @@ }, "3:3:19": { "key": "3:3:19", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C38H46N2O4S6", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc(S(=O)(=O)N6CCNCC6)s5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 787.1979999999999, "SO_mean": 10.94009072, "SO_stdev": 0, "T80_mean": 1.706200707, @@ -28307,9 +28307,9 @@ }, "3:3:20": { "key": "3:3:20", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C43H50N2O5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc(C(=O)NC6CCCCC6)cc5[N+](=O)[O-])cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 803.15, "SO_mean": 9.274162332, "SO_stdev": 0, "T80_mean": 6.217296913, @@ -28317,9 +28317,9 @@ }, "3:3:21": { "key": "3:3:21", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C52H59FN4O4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc(Nc6ncnc7cc(OCC8CCN(C)CC8)c(OC)cc67)c(F)c5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 951.3339999999997, "SO_mean": 11.79138697, "SO_stdev": 0, "T80_mean": 13.85895939, @@ -28327,9 +28327,9 @@ }, "3:3:22": { "key": "3:3:22", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C44H48N2O5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cc([N+](=O)[O-])ccc5NCc5ccc(OC)cc5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 813.1449999999999, "SO_mean": 10.38443016, "SO_stdev": 0, "T80_mean": 17.43311152, @@ -28337,9 +28337,9 @@ }, "3:3:23": { "key": "3:3:23", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C41H45NO4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5c(C(=O)OCC)[nH]c6ccccc56)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 744.0819999999998, "SO_mean": 9.756040589, "SO_stdev": 0, "T80_mean": 1.036612243, @@ -28347,9 +28347,9 @@ }, "3:3:24": { "key": "3:3:24", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C43H44FNO3S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc(F)cc5C(=O)Nc5ccccc5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 770.0949999999997, "SO_mean": 6.28857059, "SO_stdev": 0, "T80_mean": 8.321289582, @@ -28357,9 +28357,9 @@ }, "3:3:25": { "key": "3:3:25", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C41H45NO3S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cc(-c6csc(C)n6)ccc5OC)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 760.1499999999997, "SO_mean": 10.39002764, "SO_stdev": 0, "T80_mean": 6.875783616, @@ -28367,9 +28367,9 @@ }, "3:3:26": { "key": "3:3:26", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C44H43N3O5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc(-c6noc(-c7cccc([N+](=O)[O-])c7)n6)cc5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 822.1119999999999, "SO_mean": 12.63893457, "SO_stdev": 0, "T80_mean": 12.80359918, @@ -28377,9 +28377,9 @@ }, "3:3:27": { "key": "3:3:27", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C54H50O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 859.2599999999998, "SO_mean": 9.940316968, "SO_stdev": 0, "T80_mean": 35.78858296, @@ -28387,9 +28387,9 @@ }, "3:3:28": { "key": "3:3:28", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C45H45NO4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cc(C)c(N)c6c5C(=O)c5ccccc5C6=O)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 792.1259999999999, "SO_mean": 9.146464332, "SO_stdev": 0, "T80_mean": 22.76683282, @@ -28397,9 +28397,9 @@ }, "3:3:29": { "key": "3:3:29", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C35H40O2S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc(C)s5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 653.0379999999999, "SO_mean": 10.69765558, "SO_stdev": 0, "T80_mean": -0.684514217, @@ -28407,9 +28407,9 @@ }, "3:3:30": { "key": "3:3:30", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C45H50O4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccccc5OCCOCc5ccccc5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 783.1589999999999, "SO_mean": 8.565220336, "SO_stdev": 0, "T80_mean": 11.80022347, @@ -28417,9 +28417,9 @@ }, "3:3:31": { "key": "3:3:31", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C52H52N2O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cn(C(c6ccccc6)(c6ccccc6)c6ccccc6)cn5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 865.2679999999997, "SO_mean": 9.669645122, "SO_stdev": 0, "T80_mean": 2.793359691, @@ -28427,9 +28427,9 @@ }, "3:3:32": { "key": "3:3:32", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C39H42N2O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cccc6ccc(N)nc56)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 699.0449999999998, "SO_mean": 10.64306979, "SO_stdev": 0, "T80_mean": 2.126231236, @@ -28437,9 +28437,9 @@ }, "3:3:33": { "key": "3:3:33", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C44H53NO6S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 820.1769999999999, "SO_mean": 10.93086609, "SO_stdev": 0, "T80_mean": 8.039198891, @@ -28447,9 +28447,9 @@ }, "3:3:34": { "key": "3:3:34", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C50H48O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 809.1999999999998, "SO_mean": 9.019217266, "SO_stdev": 0, "T80_mean": 28.63238304, @@ -28457,9 +28457,9 @@ }, "3:3:35": { "key": "3:3:35", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C42H44O4S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc(S(=O)(=O)c6ccccc6)cc5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 773.1449999999998, "SO_mean": 11.03567921, "SO_stdev": 0, "T80_mean": 9.442024529, @@ -28467,9 +28467,9 @@ }, "3:3:36": { "key": "3:3:36", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C41H48F3NO5S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cc(OC(F)(F)F)ccc5S(=O)(=O)N(CC)CC)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 852.1659999999996, "SO_mean": 7.225367437, "SO_stdev": 0, "T80_mean": 12.58833745, @@ -28477,9 +28477,9 @@ }, "3:3:37": { "key": "3:3:37", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C38H41FO5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc(F)cc5OCC(=O)O)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 725.0069999999998, "SO_mean": 6.794854492, "SO_stdev": 0, "T80_mean": 1.905394562, @@ -28487,9 +28487,9 @@ }, "3:3:38": { "key": "3:3:38", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C44H51NO5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cn(C(=O)OC(C)(C)C)c6ccc(OC)cc56)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 802.1619999999999, "SO_mean": 10.21833856, "SO_stdev": 0, "T80_mean": 9.495639792, @@ -28497,9 +28497,9 @@ }, "3:3:39": { "key": "3:3:39", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C37H39FN2O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc(C#N)c(N)c5F)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 690.9969999999998, "SO_mean": 11.2503384, "SO_stdev": 0, "T80_mean": -0.107446802, @@ -28507,9 +28507,9 @@ }, "3:3:40": { "key": "3:3:40", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C40H42O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc6ccccc6c5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 683.0419999999998, "SO_mean": 10.96427649, "SO_stdev": 0, "T80_mean": -3.367524816, @@ -28517,9 +28517,9 @@ }, "3:3:41": { "key": "3:3:41", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C36H41N3O4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cnc(N)c(C(=O)OC)n5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 708.0089999999999, "SO_mean": 12.16959482, "SO_stdev": 0, "T80_mean": 7.852635035, @@ -28527,9 +28527,9 @@ }, "3:3:42": { "key": "3:3:42", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C40H46N2O4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cc([N+](=O)[O-])ccc5N5CCCC5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 747.0859999999999, "SO_mean": 9.584451998, "SO_stdev": 0, "T80_mean": 6.979933319, @@ -28537,9 +28537,9 @@ }, "3:3:43": { "key": "3:3:43", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C38H44N2O2S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccccc5NC(=S)NC)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 721.1169999999997, "SO_mean": 5.907765184, "SO_stdev": 0, "T80_mean": 13.71769846, @@ -28547,9 +28547,9 @@ }, "3:3:44": { "key": "3:3:44", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C36H40N4O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cc(C)cn6nnnc56)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 689.0099999999999, "SO_mean": 11.27156997, "SO_stdev": 0, "T80_mean": -2.99179308, @@ -28557,9 +28557,9 @@ }, "3:3:45": { "key": "3:3:45", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C44H44O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc6cc7ccccc7cc6c5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 733.1019999999997, "SO_mean": 13.42057183, "SO_stdev": 0, "T80_mean": 10.95980083, @@ -28567,9 +28567,9 @@ }, "3:3:46": { "key": "3:3:46", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C54H54O2S4Si", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)c5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 891.3779999999998, "SO_mean": 9.394634577, "SO_stdev": 0, "T80_mean": 8.836122263, @@ -28577,9 +28577,9 @@ }, "3:3:47": { "key": "3:3:47", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C34H38O3S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccco5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 622.9430000000002, "SO_mean": 10.27675715, "SO_stdev": 0, "T80_mean": -0.556297257, @@ -28587,9 +28587,9 @@ }, "3:3:48": { "key": "3:3:48", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C35H41N3O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cc(N)c(N)cn5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 664.0, "SO_mean": 11.37208813, "SO_stdev": 0, "T80_mean": 6.845327685, @@ -28597,9 +28597,9 @@ }, "3:3:49": { "key": "3:3:49", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C41H50N2O4S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc(S(=O)(=O)N6CCN(C)CC6)cc5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 795.1959999999999, "SO_mean": 11.13693688, "SO_stdev": 0, "T80_mean": 11.96320446, @@ -28607,9 +28607,9 @@ }, "3:3:50": { "key": "3:3:50", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C35H41N3O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cnc(N)nc5C)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 664.0, "SO_mean": 8.630082642, "SO_stdev": 0, "T80_mean": 17.20290549, @@ -28617,9 +28617,9 @@ }, "3:3:51": { "key": "3:3:51", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C37H38F4O3S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc(OC(F)(F)F)c(F)c5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 734.9679999999996, "SO_mean": 8.872211676, "SO_stdev": 0, "T80_mean": -2.920050546, @@ -28627,9 +28627,9 @@ }, "3:3:52": { "key": "3:3:52", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C43H45FO4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc(OCc6ccccc6)c(F)c5O)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 773.0949999999998, "SO_mean": 10.74929374, "SO_stdev": 0, "T80_mean": 3.266681465, @@ -28637,9 +28637,9 @@ }, "3:3:53": { "key": "3:3:53", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C39H45NO4S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cccc(S(=O)(=O)N6CCC6)c5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 752.1269999999998, "SO_mean": 9.718672257, "SO_stdev": 0, "T80_mean": 3.425111931, @@ -28647,9 +28647,9 @@ }, "3:3:54": { "key": "3:3:54", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C40H45N3O3S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccccc5Cc5noc(CN)n5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 744.0859999999998, "SO_mean": 6.039088171, "SO_stdev": 0, "T80_mean": 3.556459793, @@ -28657,9 +28657,9 @@ }, "3:3:55": { "key": "3:3:55", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C38H38F3NO2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cc(C(F)(F)F)ccc5C#N)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 725.9889999999997, "SO_mean": 8.666265052, "SO_stdev": 0, "T80_mean": 11.70698834, @@ -28667,9 +28667,9 @@ }, "3:3:56": { "key": "3:3:56", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C37H40N2O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc(N)cc5C#N)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 673.0069999999998, "SO_mean": 9.912735237, "SO_stdev": 0, "T80_mean": 5.099123306, @@ -28677,9 +28677,9 @@ }, "3:3:57": { "key": "3:3:57", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C37H38F3NO4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cc([N+](=O)[O-])cc(C(F)(F)F)c5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 745.9759999999997, "SO_mean": 9.878912472, "SO_stdev": 0, "T80_mean": 14.88807976, @@ -28687,9 +28687,9 @@ }, "3:3:58": { "key": "3:3:58", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C39H40N2O4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc([N+](=O)[O-])c6ncccc56)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 729.0269999999998, "SO_mean": 9.45181521, "SO_stdev": 0, "T80_mean": 20.85434647, @@ -28697,9 +28697,9 @@ }, "3:3:59": { "key": "3:3:59", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C39H46O4S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cccc(S(=O)(=O)CCC)c5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 739.1279999999998, "SO_mean": 9.492583514, "SO_stdev": 0, "T80_mean": 2.775317085, @@ -28707,9 +28707,9 @@ }, "3:3:60": { "key": "3:3:60", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C35H35F4NO2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5c(F)c(F)nc(F)c5F)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 705.9299999999997, "SO_mean": 9.35348319, "SO_stdev": 0, "T80_mean": 8.18281691, @@ -28717,9 +28717,9 @@ }, "3:3:61": { "key": "3:3:61", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C38H44N2O4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cc(N)c(N)c(C(=O)OC)c5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 721.0479999999999, "SO_mean": 10.67675063, "SO_stdev": 0, "T80_mean": 6.993186011, @@ -28727,9 +28727,9 @@ }, "3:3:62": { "key": "3:3:62", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C44H55N3O6S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 850.2069999999999, "SO_mean": 10.44300952, "SO_stdev": 0, "T80_mean": 6.416823551, @@ -28737,9 +28737,9 @@ }, "3:3:63": { "key": "3:3:63", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C44H44FNO2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc6[nH]c(-c7ccccc7F)cc6c5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 766.1069999999997, "SO_mean": 13.41756345, "SO_stdev": 0, "T80_mean": 5.91396551, @@ -28747,9 +28747,9 @@ }, "3:3:64": { "key": "3:3:64", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C46H54O3S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc(O)c(C67CC8CC(CC(C8)C6)C7)c5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 783.203, "SO_mean": 10.68256407, "SO_stdev": 0, "T80_mean": 8.773399086, @@ -28757,9 +28757,9 @@ }, "3:3:65": { "key": "3:3:65", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C40H42N2O3S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc(Oc6cccnc6)nc5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 727.0549999999997, "SO_mean": 10.05678154, "SO_stdev": 0, "T80_mean": 7.848664038, @@ -28767,9 +28767,9 @@ }, "3:3:66": { "key": "3:3:66", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C39H41FO4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc(C=CC(=O)O)cc5F)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 721.0189999999998, "SO_mean": 13.03280569, "SO_stdev": 0, "T80_mean": -4.42248409, @@ -28777,9 +28777,9 @@ }, "3:3:67": { "key": "3:3:67", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C41H51NO4S5", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(-c2cc3sc(-c4cc5c(OC(CC)CCCC)c6sccc6c(OC(CC)CCCC)c5s4)cc3s2)c1", + "molecularWeight": 782.197, "SO_mean": 8.971335369, "SO_stdev": 0, "T80_mean": 0.479177947, @@ -28787,9 +28787,9 @@ }, "3:3:68": { "key": "3:3:68", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C43H42F3NO5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc(Oc6ccc(C(F)(F)F)cc6[N+](=O)[O-])cc5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 838.0729999999998, "SO_mean": 9.755154602, "SO_stdev": 0, "T80_mean": 11.3913185, @@ -28797,9 +28797,9 @@ }, "3:3:69": { "key": "3:3:69", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C34H36N2O2S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5nc(C#N)cs5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 665.0089999999999, "SO_mean": 10.62389915, "SO_stdev": 0, "T80_mean": -2.159026308, @@ -28807,9 +28807,9 @@ }, "3:3:70": { "key": "3:3:70", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C43H53NO4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc(C(C)NC(=O)OC(C)(C)C)cc5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 776.1679999999998, "SO_mean": 9.450995212, "SO_stdev": 0, "T80_mean": -1.270237285, @@ -28817,9 +28817,9 @@ }, "3:3:71": { "key": "3:3:71", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C43H49NO4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc6ccn(C(=O)OC(C)(C)C)c6c5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 772.1359999999999, "SO_mean": 11.02290647, "SO_stdev": 0, "T80_mean": 0.677511292, @@ -28827,9 +28827,9 @@ }, "3:3:72": { "key": "3:3:72", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C41H43NO4S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccccc5Cc5nc(C(=O)O)cs5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 774.1329999999998, "SO_mean": 5.732332833, "SO_stdev": 0, "T80_mean": 2.697427062, @@ -28837,9 +28837,9 @@ }, "3:3:73": { "key": "3:3:73", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C42H54O2S5", + "smiles": "CCCCCCCCc1ccsc1-c1cc2sc(-c3cc4c(OC(CC)CCCC)c5sccc5c(OC(CC)CCCC)c4s3)cc2s1", + "molecularWeight": 751.227, "SO_mean": 9.045278415, "SO_stdev": 0, "T80_mean": 10.28420069, @@ -28847,9 +28847,9 @@ }, "3:3:74": { "key": "3:3:74", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C48H57NO6S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc6c(c5)C(=O)CC5(CCN(C(=O)OC(C)(C)C)CC5)O6)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 872.2529999999998, "SO_mean": 10.03127117, "SO_stdev": 0, "T80_mean": 6.889571589, @@ -28857,9 +28857,9 @@ }, "3:3:75": { "key": "3:3:75", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C39H47NO5S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc(OC)c(S(=O)(=O)NCC)c5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 770.1419999999998, "SO_mean": 9.789547283, "SO_stdev": 0, "T80_mean": 3.708467488, @@ -28867,9 +28867,9 @@ }, "3:3:76": { "key": "3:3:76", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C41H50O2S5", + "smiles": "CCCCSCc1ccccc1-c1cc2sc(-c3cc4c(OC(CC)CCCC)c5sccc5c(OC(CC)CCCC)c4s3)cc2s1", + "molecularWeight": 735.1840000000001, "SO_mean": 6.247932115, "SO_stdev": 0, "T80_mean": 3.247472136, @@ -28877,9 +28877,9 @@ }, "3:3:77": { "key": "3:3:77", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C49H52N2O5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc(-c6onc(C)c6NC(=O)OC(C)c6ccccc6)cc5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 877.2319999999999, "SO_mean": 13.2363774, "SO_stdev": 0, "T80_mean": 6.900415088, @@ -28887,9 +28887,9 @@ }, "3:3:78": { "key": "3:3:78", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C33H39N3O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cc(N)n[nH]5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 637.962, "SO_mean": 8.036554966, "SO_stdev": 0, "T80_mean": 10.00034276, @@ -28897,9 +28897,9 @@ }, "3:3:79": { "key": "3:3:79", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C54H70O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5c(C6CCCCC6)cc(C6CCCCC6)cc5C5CCCCC5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 879.4199999999998, "SO_mean": 6.788329634, "SO_stdev": 0, "T80_mean": 6.509167994, @@ -28907,9 +28907,9 @@ }, "3:3:80": { "key": "3:3:80", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C41H50N2O4S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5nc6c(s5)CN(C(=O)OC(C)(C)C)CC6)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 795.1959999999999, "SO_mean": 11.0188205, "SO_stdev": 0, "T80_mean": -2.898947607, @@ -28917,9 +28917,9 @@ }, "3:3:81": { "key": "3:3:81", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C36H40O4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cc(O)ccc5O)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 664.9799999999999, "SO_mean": 9.67267745, "SO_stdev": 0, "T80_mean": 3.064714182, @@ -28927,9 +28927,9 @@ }, "3:3:82": { "key": "3:3:82", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C44H51FN2O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cc6nc(C)n(C7CCCCC7)c6cc5F)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 787.17, "SO_mean": 9.724887662, "SO_stdev": 0, "T80_mean": 5.704600719, @@ -28937,9 +28937,9 @@ }, "3:3:83": { "key": "3:3:83", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C48H49NO2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 800.1929999999998, "SO_mean": 13.84795048, "SO_stdev": 0, "T80_mean": 12.89143544, @@ -28947,9 +28947,9 @@ }, "3:3:84": { "key": "3:3:84", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C42H51NO4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cc(NC(=O)OC(C)(C)C)ccc5C)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 762.1409999999998, "SO_mean": 7.506220931, "SO_stdev": 0, "T80_mean": 8.357939138, @@ -28957,9 +28957,9 @@ }, "3:3:85": { "key": "3:3:85", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C42H49NO5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cc(C(=O)OC)ccc5N5CCOCC5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 776.1239999999999, "SO_mean": 8.066038054, "SO_stdev": 0, "T80_mean": 1.725043473, @@ -28967,9 +28967,9 @@ }, "3:3:86": { "key": "3:3:86", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C40H46O5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccccc5OCC(=O)OCC)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 735.0709999999998, "SO_mean": 8.577845005, "SO_stdev": 0, "T80_mean": -2.065793837, @@ -28977,9 +28977,9 @@ }, "3:3:87": { "key": "3:3:87", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C39H44O2S4", + "smiles": "C=CCc1ccc(-c2cc3sc(-c4cc5c(OC(CC)CCCC)c6sccc6c(OC(CC)CCCC)c5s4)cc3s2)cc1", + "molecularWeight": 673.0470000000003, "SO_mean": 10.1767911, "SO_stdev": 0, "T80_mean": 8.907016584, @@ -28987,9 +28987,9 @@ }, "3:3:88": { "key": "3:3:88", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C41H47NO3S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cccc(N6CCCC6)c5C=O)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 730.0989999999999, "SO_mean": 8.775910771, "SO_stdev": 0, "T80_mean": 10.41683347, @@ -28997,9 +28997,9 @@ }, "3:3:89": { "key": "3:3:89", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C45H58O2S4", + "smiles": "CCCCCCCCCc1ccc(-c2cc3sc(-c4cc5c(OC(CC)CCCC)c6sccc6c(OC(CC)CCCC)c5s4)cc3s2)cc1", + "molecularWeight": 759.225, "SO_mean": 9.634745067, "SO_stdev": 0, "T80_mean": 1.620407292, @@ -29007,9 +29007,9 @@ }, "3:3:90": { "key": "3:3:90", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C40H46O5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cc(C=O)cc(OC)c5OCC)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 735.0709999999998, "SO_mean": 9.829785053, "SO_stdev": 0, "T80_mean": 15.62262087, @@ -29017,9 +29017,9 @@ }, "3:3:91": { "key": "3:3:91", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C50H60O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cc(C(C)(C)C)ccc5-c5ccc(C(C)(C)C)cc5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 821.2959999999999, "SO_mean": 8.089970989, "SO_stdev": 0, "T80_mean": 10.09789313, @@ -29027,9 +29027,9 @@ }, "3:3:92": { "key": "3:3:92", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C42H50O5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cc(OCC(C)C)cc(C(=O)OC)c5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 763.1249999999999, "SO_mean": 10.29035978, "SO_stdev": 0, "T80_mean": 12.22366272, @@ -29037,9 +29037,9 @@ }, "3:3:93": { "key": "3:3:93", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C43H45FO3S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc(C(O)c6cccc(F)c6)cc5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 757.0959999999997, "SO_mean": 10.74124768, "SO_stdev": 0, "T80_mean": 13.42894409, @@ -29047,9 +29047,9 @@ }, "3:3:94": { "key": "3:3:94", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C43H54N2O6S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)cc5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 855.2479999999998, "SO_mean": 10.72526124, "SO_stdev": 0, "T80_mean": 1.600094132, @@ -29057,9 +29057,9 @@ }, "3:3:95": { "key": "3:3:95", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C44H45F3O3S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cc(C(F)(F)F)ccc5OCc5ccccc5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 807.1029999999997, "SO_mean": 8.585100754, "SO_stdev": 0, "T80_mean": -0.059787358, @@ -29067,9 +29067,9 @@ }, "3:3:96": { "key": "3:3:96", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C44H42O4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc6c(c5)C(=O)c5ccccc5C6=O)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 763.0839999999998, "SO_mean": 12.33893699, "SO_stdev": 0, "T80_mean": 3.007735944, @@ -29077,9 +29077,9 @@ }, "3:3:97": { "key": "3:3:97", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C42H52N2O5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cc([N+](=O)[O-])c(NCCC)cc5OCCC)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 793.155, "SO_mean": 12.31075631, "SO_stdev": 0, "T80_mean": 21.88297524, @@ -29087,9 +29087,9 @@ }, "3:3:98": { "key": "3:3:98", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C37H41NO3S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc(C(N)=O)cc5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 676.0069999999998, "SO_mean": 10.10401234, "SO_stdev": 0, "T80_mean": 3.518417849, @@ -29097,9 +29097,9 @@ }, "3:3:99": { "key": "3:3:99", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C39H44O5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc(CC(=O)O)c(OC)c5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 721.0439999999999, "SO_mean": 9.88591994, "SO_stdev": 0, "T80_mean": 6.599726083, @@ -29107,9 +29107,9 @@ }, "3:3:100": { "key": "3:3:100", - "chemicalFormula": "C4H2S", - "smiles": "[C+]1=CC=[C-]S1", - "molecularWeight": 82.1, + "chemicalFormula": "C55H50O3S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc6c(c5)C5(c7ccccc7Oc7ccccc75)c5ccccc5-6)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 887.2699999999998, "SO_mean": 12.49442509, "SO_stdev": 0, "T80_mean": 16.42090051, @@ -29117,9 +29117,9 @@ }, "3:4:0": { "key": "3:4:0", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C32H38O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cccs4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 582.9220000000003, "SO_mean": 11.035595299050001, "SO_stdev": 1.381058148338489, "T80_mean": 4.43582769534, @@ -29127,9 +29127,9 @@ }, "3:4:1": { "key": "3:4:1", - "chemicalFormula": "C24H31OS", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 367.6, + "chemicalFormula": "C42H50N2O5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cc([N+](=O)[O-])c(N)cc5OCC(C)C)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 791.1389999999999, "SO_mean": 10.69988304, "SO_stdev": 0, "T80_mean": 16.96035118, @@ -29137,9 +29137,9 @@ }, "3:4:2": { "key": "3:4:2", - "chemicalFormula": "C19H20N3O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 306.4, + "chemicalFormula": "C48H64O2S5", + "smiles": "CCCCCCCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3cc4c(OC(CC)CCCC)c5sccc5c(OC(CC)CCCC)c4s3)s2)s1", + "molecularWeight": 833.3729999999999, "SO_mean": 10.12620156, "SO_stdev": 0, "T80_mean": -0.397190639, @@ -29147,9 +29147,9 @@ }, "3:4:3": { "key": "3:4:3", - "chemicalFormula": "C23H22NO4", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 376.4, + "chemicalFormula": "C42H48FNO3S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc(F)cc5C(=O)NCCC)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 762.1159999999998, "SO_mean": 9.321472323, "SO_stdev": 0, "T80_mean": 4.763461666, @@ -29157,9 +29157,9 @@ }, "3:4:4": { "key": "3:4:4", - "chemicalFormula": "C19H14NO3", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 304.29999999999995, + "chemicalFormula": "C38H41FO2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cccc(F)c5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 677.0099999999998, "SO_mean": 10.85362193, "SO_stdev": 0, "T80_mean": 2.66296375, @@ -29167,9 +29167,9 @@ }, "3:4:5": { "key": "3:4:5", - "chemicalFormula": "C32H19O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 419.5, + "chemicalFormula": "C37H45N3O4S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cn(S(=O)(=O)N(C)C)cn5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 756.1189999999997, "SO_mean": 10.73569913, "SO_stdev": 0, "T80_mean": -1.471913107, @@ -29177,9 +29177,9 @@ }, "3:4:6": { "key": "3:4:6", - "chemicalFormula": "C28H21O3", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 405.5, + "chemicalFormula": "C44H45NO5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccccc5Oc5ccc([N+](=O)[O-])cc5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 796.1139999999998, "SO_mean": 10.08618064, "SO_stdev": 0, "T80_mean": 5.963469135, @@ -29187,9 +29187,9 @@ }, "3:4:7": { "key": "3:4:7", - "chemicalFormula": "C19H14NO2S", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 320.4, + "chemicalFormula": "C43H53N3O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cnc(N6CCN(C)CC6)cc5C)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 772.1839999999999, "SO_mean": 11.33229305, "SO_stdev": 0, "T80_mean": 2.519754651, @@ -29197,9 +29197,9 @@ }, "3:4:8": { "key": "3:4:8", - "chemicalFormula": "C20H18NO3", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 332.4, + "chemicalFormula": "C40H44N2O6S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cc(C(=O)OC)cc([N+](=O)[O-])c5N)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 777.0679999999999, "SO_mean": 10.20759435, "SO_stdev": 0, "T80_mean": 3.089497327, @@ -29207,9 +29207,9 @@ }, "3:4:9": { "key": "3:4:9", - "chemicalFormula": "C26H26NO5", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 432.5, + "chemicalFormula": "C50H51FO2S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc(C)c(Cc6ccc(-c7ccc(F)cc7)s6)c5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 863.2889999999999, "SO_mean": 9.433424523, "SO_stdev": 0, "T80_mean": 24.3232872, @@ -29217,9 +29217,9 @@ }, "3:4:10": { "key": "3:4:10", - "chemicalFormula": "C28H29O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 381.5, + "chemicalFormula": "C39H40N2O8S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5c(C(=O)O)cc([N+](=O)[O-])cc5[N+](=O)[O-])s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 793.0229999999998, "SO_mean": 9.467849622, "SO_stdev": 0, "T80_mean": 14.64842736, @@ -29227,9 +29227,9 @@ }, "3:4:11": { "key": "3:4:11", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C41H43NO2S6", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc(-c6csc(=S)[nH]6)cc5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 774.2019999999997, "SO_mean": 12.65766937, "SO_stdev": 0, "T80_mean": -2.039945203, @@ -29237,9 +29237,9 @@ }, "3:4:12": { "key": "3:4:12", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C52H54O4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cc(OCc6ccccc6)cc(OCc6ccccc6)c5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 871.2679999999999, "SO_mean": 11.17491516, "SO_stdev": 0, "T80_mean": 2.412105436, @@ -29247,9 +29247,9 @@ }, "3:4:13": { "key": "3:4:13", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C40H42N2O3S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc6c(=O)[nH]cnc6c5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 727.0549999999997, "SO_mean": 12.31378534, "SO_stdev": 0, "T80_mean": 1.662063148, @@ -29257,9 +29257,9 @@ }, "3:4:14": { "key": "3:4:14", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C41H46O5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cc(C(=O)OC)ccc5OC)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 747.0819999999998, "SO_mean": 10.69992129, "SO_stdev": 0, "T80_mean": 2.084487766, @@ -29267,9 +29267,9 @@ }, "3:4:15": { "key": "3:4:15", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C44H49NO4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc6c(ccn6CC(=O)OCC)c5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 784.1469999999998, "SO_mean": 10.57417665, "SO_stdev": 0, "T80_mean": 2.068484896, @@ -29277,9 +29277,9 @@ }, "3:4:16": { "key": "3:4:16", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C41H48O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cc(C)c(C)cc5C)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 701.1009999999999, "SO_mean": 9.015812012, "SO_stdev": 0, "T80_mean": 7.379077586, @@ -29287,9 +29287,9 @@ }, "3:4:17": { "key": "3:4:17", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C46H45NO7S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cc(S(=O)(=O)O)c(N)c6c5C(=O)c5ccccc5C6=O)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 884.2009999999999, "SO_mean": 11.3085422, "SO_stdev": 0, "T80_mean": 19.57397382, @@ -29297,9 +29297,9 @@ }, "3:4:18": { "key": "3:4:18", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C47H55NO5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc6c(c5)CCC(=O)N6CC(=O)OC(C)(C)C)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 842.227, "SO_mean": 12.36375069, "SO_stdev": 0, "T80_mean": -0.240693155, @@ -29307,9 +29307,9 @@ }, "3:4:19": { "key": "3:4:19", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C40H48N2O4S6", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc(S(=O)(=O)N6CCNCC6)s5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 813.2359999999999, "SO_mean": 12.4276886, "SO_stdev": 0, "T80_mean": 8.857046572, @@ -29317,9 +29317,9 @@ }, "3:4:20": { "key": "3:4:20", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C45H52N2O5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc(C(=O)NC6CCCCC6)cc5[N+](=O)[O-])s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 829.188, "SO_mean": 10.19200749, "SO_stdev": 0, "T80_mean": 4.350522234, @@ -29327,9 +29327,9 @@ }, "3:4:21": { "key": "3:4:21", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C54H61FN4O4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc(Nc6ncnc7cc(OCC8CCN(C)CC8)c(OC)cc67)c(F)c5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 977.3719999999997, "SO_mean": 15.98208348, "SO_stdev": 0, "T80_mean": 3.099997214, @@ -29337,9 +29337,9 @@ }, "3:4:22": { "key": "3:4:22", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C46H50N2O5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cc([N+](=O)[O-])ccc5NCc5ccc(OC)cc5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 839.1829999999999, "SO_mean": 10.25331721, "SO_stdev": 0, "T80_mean": 2.329601014, @@ -29347,9 +29347,9 @@ }, "3:4:23": { "key": "3:4:23", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C43H47NO4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5c(C(=O)OCC)[nH]c6ccccc56)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 770.1199999999998, "SO_mean": 10.01285788, "SO_stdev": 0, "T80_mean": -4.746171812, @@ -29357,9 +29357,9 @@ }, "3:4:24": { "key": "3:4:24", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C45H46FNO3S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc(F)cc5C(=O)Nc5ccccc5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 796.1329999999997, "SO_mean": 8.413922231, "SO_stdev": 0, "T80_mean": 12.29695304, @@ -29367,9 +29367,9 @@ }, "3:4:25": { "key": "3:4:25", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C43H47NO3S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cc(-c6csc(C)n6)ccc5OC)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 786.1879999999998, "SO_mean": 11.42271283, "SO_stdev": 0, "T80_mean": 1.600054641, @@ -29377,9 +29377,9 @@ }, "3:4:26": { "key": "3:4:26", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C46H45N3O5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc(-c6noc(-c7cccc([N+](=O)[O-])c7)n6)cc5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 848.1499999999999, "SO_mean": 13.49459207, "SO_stdev": 0, "T80_mean": 5.748445427, @@ -29387,9 +29387,9 @@ }, "3:4:27": { "key": "3:4:27", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C56H52O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 885.2979999999999, "SO_mean": 10.94235066, "SO_stdev": 0, "T80_mean": 28.65088217, @@ -29397,9 +29397,9 @@ }, "3:4:28": { "key": "3:4:28", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C47H47NO4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cc(C)c(N)c6c5C(=O)c5ccccc5C6=O)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 818.1639999999999, "SO_mean": 11.06201024, "SO_stdev": 0, "T80_mean": 10.62875478, @@ -29407,9 +29407,9 @@ }, "3:4:29": { "key": "3:4:29", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C37H42O2S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc(C)s5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 679.0759999999998, "SO_mean": 11.17178215, "SO_stdev": 0, "T80_mean": -3.538932608, @@ -29417,9 +29417,9 @@ }, "3:4:30": { "key": "3:4:30", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C47H52O4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccccc5OCCOCc5ccccc5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 809.1969999999999, "SO_mean": 10.86701646, "SO_stdev": 0, "T80_mean": 0.578159935, @@ -29427,9 +29427,9 @@ }, "3:4:31": { "key": "3:4:31", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C54H54N2O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cn(C(c6ccccc6)(c6ccccc6)c6ccccc6)cn5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 891.3059999999998, "SO_mean": 9.870737351, "SO_stdev": 0, "T80_mean": 11.12697284, @@ -29437,9 +29437,9 @@ }, "3:4:32": { "key": "3:4:32", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C41H44N2O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cccc6ccc(N)nc56)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 725.0829999999997, "SO_mean": 11.31308769, "SO_stdev": 0, "T80_mean": -4.260820242, @@ -29447,9 +29447,9 @@ }, "3:4:33": { "key": "3:4:33", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C46H55NO6S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 846.2149999999999, "SO_mean": 11.51476151, "SO_stdev": 0, "T80_mean": -1.725046612, @@ -29457,9 +29457,9 @@ }, "3:4:34": { "key": "3:4:34", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C52H50O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 835.2379999999998, "SO_mean": 10.89020412, "SO_stdev": 0, "T80_mean": 18.92718651, @@ -29467,9 +29467,9 @@ }, "3:4:35": { "key": "3:4:35", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C44H46O4S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc(S(=O)(=O)c6ccccc6)cc5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 799.1829999999998, "SO_mean": 11.35130099, "SO_stdev": 0, "T80_mean": 12.413587, @@ -29477,9 +29477,9 @@ }, "3:4:36": { "key": "3:4:36", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C43H50F3NO5S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cc(OC(F)(F)F)ccc5S(=O)(=O)N(CC)CC)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 878.2039999999996, "SO_mean": 8.866454856, "SO_stdev": 0, "T80_mean": 1.875285626, @@ -29487,9 +29487,9 @@ }, "3:4:37": { "key": "3:4:37", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C40H43FO5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc(F)cc5OCC(=O)O)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 751.0449999999997, "SO_mean": 11.04409048, "SO_stdev": 0, "T80_mean": 2.108443181, @@ -29497,9 +29497,9 @@ }, "3:4:38": { "key": "3:4:38", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C46H53NO5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cn(C(=O)OC(C)(C)C)c6ccc(OC)cc56)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 828.1999999999999, "SO_mean": 11.17581779, "SO_stdev": 0, "T80_mean": 1.557417051, @@ -29507,9 +29507,9 @@ }, "3:4:39": { "key": "3:4:39", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C39H41FN2O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc(C#N)c(N)c5F)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 717.0349999999999, "SO_mean": 11.03844594, "SO_stdev": 0, "T80_mean": 1.711588177, @@ -29517,9 +29517,9 @@ }, "3:4:40": { "key": "3:4:40", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C42H44O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc6ccccc6c5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 709.0799999999998, "SO_mean": 12.07268184, "SO_stdev": 0, "T80_mean": -0.45225349, @@ -29527,9 +29527,9 @@ }, "3:4:41": { "key": "3:4:41", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C38H43N3O4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cnc(N)c(C(=O)OC)n5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 734.0469999999998, "SO_mean": 11.63176548, "SO_stdev": 0, "T80_mean": 16.98994038, @@ -29537,9 +29537,9 @@ }, "3:4:42": { "key": "3:4:42", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C42H48N2O4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cc([N+](=O)[O-])ccc5N5CCCC5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 773.1239999999999, "SO_mean": 10.45877245, "SO_stdev": 0, "T80_mean": -0.806607147, @@ -29547,9 +29547,9 @@ }, "3:4:43": { "key": "3:4:43", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C40H46N2O2S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccccc5NC(=S)NC)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 747.1549999999996, "SO_mean": 9.74795335, "SO_stdev": 0, "T80_mean": 8.234335327, @@ -29557,9 +29557,9 @@ }, "3:4:44": { "key": "3:4:44", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C38H42N4O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cc(C)cn6nnnc56)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 715.0479999999998, "SO_mean": 11.96661095, "SO_stdev": 0, "T80_mean": -0.661202269, @@ -29567,9 +29567,9 @@ }, "3:4:45": { "key": "3:4:45", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C46H46O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc6cc7ccccc7cc6c5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 759.1399999999998, "SO_mean": 14.96536812, "SO_stdev": 0, "T80_mean": 2.540719394, @@ -29577,9 +29577,9 @@ }, "3:4:46": { "key": "3:4:46", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C56H56O2S4Si", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)c5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 917.4159999999998, "SO_mean": 11.39331489, "SO_stdev": 0, "T80_mean": 13.2713676, @@ -29587,9 +29587,9 @@ }, "3:4:47": { "key": "3:4:47", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C36H40O3S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccco5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 648.981, "SO_mean": 11.07318344, "SO_stdev": 0, "T80_mean": -1.485372667, @@ -29597,9 +29597,9 @@ }, "3:4:48": { "key": "3:4:48", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C37H43N3O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cc(N)c(N)cn5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 690.0379999999999, "SO_mean": 10.91989406, "SO_stdev": 0, "T80_mean": -0.317608437, @@ -29607,9 +29607,9 @@ }, "3:4:49": { "key": "3:4:49", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C43H52N2O4S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc(S(=O)(=O)N6CCN(C)CC6)cc5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 821.2339999999999, "SO_mean": 11.22351935, "SO_stdev": 0, "T80_mean": 3.547755928, @@ -29617,9 +29617,9 @@ }, "3:4:50": { "key": "3:4:50", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C37H43N3O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cnc(N)nc5C)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 690.0379999999999, "SO_mean": 9.45289022, "SO_stdev": 0, "T80_mean": -0.187927484, @@ -29627,9 +29627,9 @@ }, "3:4:51": { "key": "3:4:51", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C39H40F4O3S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc(OC(F)(F)F)c(F)c5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 761.0059999999996, "SO_mean": 10.01436969, "SO_stdev": 0, "T80_mean": 2.132646284, @@ -29637,9 +29637,9 @@ }, "3:4:52": { "key": "3:4:52", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C45H47FO4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc(OCc6ccccc6)c(F)c5O)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 799.1329999999998, "SO_mean": 12.01057065, "SO_stdev": 0, "T80_mean": 5.630203621, @@ -29647,9 +29647,9 @@ }, "3:4:53": { "key": "3:4:53", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C41H47NO4S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cccc(S(=O)(=O)N6CCC6)c5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 778.1649999999998, "SO_mean": 10.75946393, "SO_stdev": 0, "T80_mean": 0.436590523, @@ -29657,9 +29657,9 @@ }, "3:4:54": { "key": "3:4:54", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C42H47N3O3S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccccc5Cc5noc(CN)n5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 770.1239999999998, "SO_mean": 8.689998882, "SO_stdev": 0, "T80_mean": 3.824597163, @@ -29667,9 +29667,9 @@ }, "3:4:55": { "key": "3:4:55", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C40H40F3NO2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cc(C(F)(F)F)ccc5C#N)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 752.0269999999997, "SO_mean": 10.11278271, "SO_stdev": 0, "T80_mean": 2.442599482, @@ -29677,9 +29677,9 @@ }, "3:4:56": { "key": "3:4:56", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C39H42N2O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc(N)cc5C#N)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 699.0449999999998, "SO_mean": 10.49206285, "SO_stdev": 0, "T80_mean": -1.307297569, @@ -29687,9 +29687,9 @@ }, "3:4:57": { "key": "3:4:57", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C39H40F3NO4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cc([N+](=O)[O-])cc(C(F)(F)F)c5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 772.0139999999997, "SO_mean": 10.3123428, "SO_stdev": 0, "T80_mean": 6.83724921, @@ -29697,9 +29697,9 @@ }, "3:4:58": { "key": "3:4:58", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C41H42N2O4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc([N+](=O)[O-])c6ncccc56)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 755.0649999999997, "SO_mean": 10.63152877, "SO_stdev": 0, "T80_mean": 7.330704443, @@ -29707,9 +29707,9 @@ }, "3:4:59": { "key": "3:4:59", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C41H48O4S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cccc(S(=O)(=O)CCC)c5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 765.1659999999998, "SO_mean": 10.84932935, "SO_stdev": 0, "T80_mean": -0.124113196, @@ -29717,9 +29717,9 @@ }, "3:4:60": { "key": "3:4:60", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C37H37F4NO2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5c(F)c(F)nc(F)c5F)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 731.9679999999997, "SO_mean": 10.92198931, "SO_stdev": 0, "T80_mean": 6.321909756, @@ -29727,9 +29727,9 @@ }, "3:4:61": { "key": "3:4:61", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C40H46N2O4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cc(N)c(N)c(C(=O)OC)c5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 747.0859999999998, "SO_mean": 10.73612044, "SO_stdev": 0, "T80_mean": 4.377552111, @@ -29737,9 +29737,9 @@ }, "3:4:62": { "key": "3:4:62", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C46H57N3O6S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 876.2449999999999, "SO_mean": 11.79605208, "SO_stdev": 0, "T80_mean": 3.912436649, @@ -29747,9 +29747,9 @@ }, "3:4:63": { "key": "3:4:63", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C46H46FNO2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc6[nH]c(-c7ccccc7F)cc6c5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 792.1449999999998, "SO_mean": 14.34550261, "SO_stdev": 0, "T80_mean": 7.374493444, @@ -29757,9 +29757,9 @@ }, "3:4:64": { "key": "3:4:64", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C48H56O3S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc(O)c(C67CC8CC(CC(C8)C6)C7)c5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 809.241, "SO_mean": 11.70279444, "SO_stdev": 0, "T80_mean": 0.951118716, @@ -29767,9 +29767,9 @@ }, "3:4:65": { "key": "3:4:65", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C42H44N2O3S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc(Oc6cccnc6)nc5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 753.0929999999997, "SO_mean": 11.37387649, "SO_stdev": 0, "T80_mean": 7.003254542, @@ -29777,9 +29777,9 @@ }, "3:4:66": { "key": "3:4:66", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C41H43FO4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc(C=CC(=O)O)cc5F)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 747.0569999999997, "SO_mean": 13.51087456, "SO_stdev": 0, "T80_mean": -0.154634077, @@ -29787,9 +29787,9 @@ }, "3:4:67": { "key": "3:4:67", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C43H53NO4S5", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(-c2ccc(-c3ccc(-c4cc5c(OC(CC)CCCC)c6sccc6c(OC(CC)CCCC)c5s4)s3)s2)c1", + "molecularWeight": 808.235, "SO_mean": 11.17196247, "SO_stdev": 0, "T80_mean": 1.057028352, @@ -29797,9 +29797,9 @@ }, "3:4:68": { "key": "3:4:68", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C45H44F3NO5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc(Oc6ccc(C(F)(F)F)cc6[N+](=O)[O-])cc5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 864.1109999999998, "SO_mean": 10.66170911, "SO_stdev": 0, "T80_mean": 4.83804889, @@ -29807,9 +29807,9 @@ }, "3:4:69": { "key": "3:4:69", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C36H38N2O2S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5nc(C#N)cs5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 691.0469999999998, "SO_mean": 10.35047626, "SO_stdev": 0, "T80_mean": 0.281151202, @@ -29817,9 +29817,9 @@ }, "3:4:70": { "key": "3:4:70", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C45H55NO4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc(C(C)NC(=O)OC(C)(C)C)cc5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 802.2059999999998, "SO_mean": 11.37895985, "SO_stdev": 0, "T80_mean": 3.126281301, @@ -29827,9 +29827,9 @@ }, "3:4:71": { "key": "3:4:71", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C45H51NO4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc6ccn(C(=O)OC(C)(C)C)c6c5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 798.1739999999999, "SO_mean": 12.38046235, "SO_stdev": 0, "T80_mean": 0.993665242, @@ -29837,9 +29837,9 @@ }, "3:4:72": { "key": "3:4:72", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C43H45NO4S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccccc5Cc5nc(C(=O)O)cs5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 800.1709999999998, "SO_mean": 8.137225005, "SO_stdev": 0, "T80_mean": -1.811127365, @@ -29847,9 +29847,9 @@ }, "3:4:73": { "key": "3:4:73", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C44H56O2S5", + "smiles": "CCCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3cc4c(OC(CC)CCCC)c5sccc5c(OC(CC)CCCC)c4s3)s2)s1", + "molecularWeight": 777.2650000000001, "SO_mean": 10.62154081, "SO_stdev": 0, "T80_mean": -2.447029808, @@ -29857,9 +29857,9 @@ }, "3:4:74": { "key": "3:4:74", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C50H59NO6S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc6c(c5)C(=O)CC5(CCN(C(=O)OC(C)(C)C)CC5)O6)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 898.2909999999998, "SO_mean": 11.1298799, "SO_stdev": 0, "T80_mean": 1.108011236, @@ -29867,9 +29867,9 @@ }, "3:4:75": { "key": "3:4:75", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C41H49NO5S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc(OC)c(S(=O)(=O)NCC)c5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 796.1799999999998, "SO_mean": 11.22828316, "SO_stdev": 0, "T80_mean": 1.035540102, @@ -29877,9 +29877,9 @@ }, "3:4:76": { "key": "3:4:76", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C43H52O2S5", + "smiles": "CCCCSCc1ccccc1-c1ccc(-c2ccc(-c3cc4c(OC(CC)CCCC)c5sccc5c(OC(CC)CCCC)c4s3)s2)s1", + "molecularWeight": 761.222, "SO_mean": 8.532983137, "SO_stdev": 0, "T80_mean": 9.97115037, @@ -29887,9 +29887,9 @@ }, "3:4:77": { "key": "3:4:77", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C51H54N2O5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc(-c6onc(C)c6NC(=O)OC(C)c6ccccc6)cc5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 903.27, "SO_mean": 13.37745726, "SO_stdev": 0, "T80_mean": 2.929599538, @@ -29897,9 +29897,9 @@ }, "3:4:78": { "key": "3:4:78", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C35H41N3O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cc(N)n[nH]5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 663.9999999999999, "SO_mean": 9.560354186, "SO_stdev": 0, "T80_mean": 3.106317102, @@ -29907,9 +29907,9 @@ }, "3:4:79": { "key": "3:4:79", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C56H72O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5c(C6CCCCC6)cc(C6CCCCC6)cc5C5CCCCC5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 905.4579999999999, "SO_mean": 8.335866079, "SO_stdev": 0, "T80_mean": 9.135963426, @@ -29917,9 +29917,9 @@ }, "3:4:80": { "key": "3:4:80", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C43H52N2O4S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5nc6c(s5)CN(C(=O)OC(C)(C)C)CC6)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 821.2339999999999, "SO_mean": 11.14455278, "SO_stdev": 0, "T80_mean": -2.04249457, @@ -29927,9 +29927,9 @@ }, "3:4:81": { "key": "3:4:81", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C38H42O4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cc(O)ccc5O)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 691.0179999999998, "SO_mean": 11.24458782, "SO_stdev": 0, "T80_mean": -0.839963725, @@ -29937,9 +29937,9 @@ }, "3:4:82": { "key": "3:4:82", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C46H53FN2O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cc6nc(C)n(C7CCCCC7)c6cc5F)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 813.208, "SO_mean": 11.887996, "SO_stdev": 0, "T80_mean": 2.101610795, @@ -29947,9 +29947,9 @@ }, "3:4:83": { "key": "3:4:83", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C50H51NO2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 826.2309999999998, "SO_mean": 14.16343043, "SO_stdev": 0, "T80_mean": 4.755071531, @@ -29957,9 +29957,9 @@ }, "3:4:84": { "key": "3:4:84", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C44H53NO4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cc(NC(=O)OC(C)(C)C)ccc5C)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 788.1789999999999, "SO_mean": 9.298982538, "SO_stdev": 0, "T80_mean": 7.606364645, @@ -29967,9 +29967,9 @@ }, "3:4:85": { "key": "3:4:85", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C44H51NO5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cc(C(=O)OC)ccc5N5CCOCC5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 802.1619999999999, "SO_mean": 10.10543307, "SO_stdev": 0, "T80_mean": -4.190779399, @@ -29977,9 +29977,9 @@ }, "3:4:86": { "key": "3:4:86", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C42H48O5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccccc5OCC(=O)OCC)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 761.1089999999998, "SO_mean": 10.03536938, "SO_stdev": 0, "T80_mean": 2.772428408, @@ -29987,9 +29987,9 @@ }, "3:4:87": { "key": "3:4:87", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C41H46O2S4", + "smiles": "C=CCc1ccc(-c2ccc(-c3ccc(-c4cc5c(OC(CC)CCCC)c6sccc6c(OC(CC)CCCC)c5s4)s3)s2)cc1", + "molecularWeight": 699.0850000000002, "SO_mean": 11.65436266, "SO_stdev": 0, "T80_mean": 10.16555615, @@ -29997,9 +29997,9 @@ }, "3:4:88": { "key": "3:4:88", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C43H49NO3S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cccc(N6CCCC6)c5C=O)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 756.1369999999998, "SO_mean": 11.12064554, "SO_stdev": 0, "T80_mean": 13.9517906, @@ -30007,9 +30007,9 @@ }, "3:4:89": { "key": "3:4:89", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C47H60O2S4", + "smiles": "CCCCCCCCCc1ccc(-c2ccc(-c3ccc(-c4cc5c(OC(CC)CCCC)c6sccc6c(OC(CC)CCCC)c5s4)s3)s2)cc1", + "molecularWeight": 785.263, "SO_mean": 10.80170998, "SO_stdev": 0, "T80_mean": 2.678900906, @@ -30017,9 +30017,9 @@ }, "3:4:90": { "key": "3:4:90", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C42H48O5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cc(C=O)cc(OC)c5OCC)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 761.1089999999998, "SO_mean": 10.10816879, "SO_stdev": 0, "T80_mean": 1.150345581, @@ -30027,9 +30027,9 @@ }, "3:4:91": { "key": "3:4:91", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C52H62O2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cc(C(C)(C)C)ccc5-c5ccc(C(C)(C)C)cc5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 847.334, "SO_mean": 8.58140098, "SO_stdev": 0, "T80_mean": 13.39495103, @@ -30037,9 +30037,9 @@ }, "3:4:92": { "key": "3:4:92", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C44H52O5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cc(OCC(C)C)cc(C(=O)OC)c5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 789.1629999999999, "SO_mean": 11.20842281, "SO_stdev": 0, "T80_mean": 0.443744485, @@ -30047,9 +30047,9 @@ }, "3:4:93": { "key": "3:4:93", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C45H47FO3S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc(C(O)c6cccc(F)c6)cc5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 783.1339999999997, "SO_mean": 11.54049285, "SO_stdev": 0, "T80_mean": 10.38683502, @@ -30057,9 +30057,9 @@ }, "3:4:94": { "key": "3:4:94", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C45H56N2O6S5", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)cc5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 881.2859999999998, "SO_mean": 12.1157195, "SO_stdev": 0, "T80_mean": 0.972671859, @@ -30067,9 +30067,9 @@ }, "3:4:95": { "key": "3:4:95", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C46H47F3O3S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cc(C(F)(F)F)ccc5OCc5ccccc5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 833.1409999999998, "SO_mean": 11.07650745, "SO_stdev": 0, "T80_mean": 0.574222912, @@ -30077,9 +30077,9 @@ }, "3:4:96": { "key": "3:4:96", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C46H44O4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc6c(c5)C(=O)c5ccccc5C6=O)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 789.1219999999998, "SO_mean": 13.19004222, "SO_stdev": 0, "T80_mean": -0.190438644, @@ -30087,9 +30087,9 @@ }, "3:4:97": { "key": "3:4:97", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C44H54N2O5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5cc([N+](=O)[O-])c(NCCC)cc5OCCC)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 819.193, "SO_mean": 12.24866955, "SO_stdev": 0, "T80_mean": 12.29419272, @@ -30097,9 +30097,9 @@ }, "3:4:98": { "key": "3:4:98", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C39H43NO3S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc(C(N)=O)cc5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 702.0449999999998, "SO_mean": 11.5717502, "SO_stdev": 0, "T80_mean": 6.805253428, @@ -30107,9 +30107,9 @@ }, "3:4:99": { "key": "3:4:99", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C41H46O5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc(CC(=O)O)c(OC)c5)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 747.0819999999998, "SO_mean": 11.27625975, "SO_stdev": 0, "T80_mean": -2.722852748, @@ -30117,9 +30117,9 @@ }, "3:4:100": { "key": "3:4:100", - "chemicalFormula": "C8H4O", - "smiles": "C12=C[C+]=CC=C1O[C-]=C2", - "molecularWeight": 116.1, + "chemicalFormula": "C57H52O3S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5ccc6c(c5)C5(c7ccccc7Oc7ccccc75)c5ccccc5-6)s4)s3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 913.3079999999998, "SO_mean": 13.47221741, "SO_stdev": 0, "T80_mean": 12.97671177, @@ -30127,9 +30127,9 @@ }, "3:5:0": { "key": "3:5:0", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C30H38O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccccc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 494.76600000000036, "SO_mean": 2.85235649217, "SO_stdev": 0.7614374934673306, "T80_mean": 12.259596121520001, @@ -30137,9 +30137,9 @@ }, "3:5:1": { "key": "3:5:1", - "chemicalFormula": "C16H27S", - "smiles": "CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 251.5, + "chemicalFormula": "C40H50N2O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cc([N+](=O)[O-])c(N)cc4OCC(C)C)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 702.983, "SO_mean": 2.92684109, "SO_stdev": 0, "T80_mean": 6.399660608, @@ -30147,9 +30147,9 @@ }, "3:5:2": { "key": "3:5:2", - "chemicalFormula": "C11H16N3", - "smiles": "CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 190.3, + "chemicalFormula": "C46H64O2S3", + "smiles": "CCCCCCCCCCCCc1ccsc1-c1cccc(-c2cc3c(OC(CC)CCCC)c4sccc4c(OC(CC)CCCC)c3s2)c1", + "molecularWeight": 745.217, "SO_mean": 2.281156856, "SO_stdev": 0, "T80_mean": 10.33409462, @@ -30157,9 +30157,9 @@ }, "3:5:3": { "key": "3:5:3", - "chemicalFormula": "C15H18NO3", - "smiles": "CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 260.3, + "chemicalFormula": "C40H48FNO3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc(F)cc4C(=O)NCCC)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 673.9599999999999, "SO_mean": 2.177944793, "SO_stdev": 0, "T80_mean": 18.84321196, @@ -30167,9 +30167,9 @@ }, "3:5:4": { "key": "3:5:4", - "chemicalFormula": "C11H10NO2", - "smiles": "CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 188.2, + "chemicalFormula": "C36H41FO2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cccc(F)c4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 588.8540000000003, "SO_mean": 2.303553455, "SO_stdev": 0, "T80_mean": 17.89636513, @@ -30177,9 +30177,9 @@ }, "3:5:5": { "key": "3:5:5", - "chemicalFormula": "C24H15", - "smiles": "C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 303.4, + "chemicalFormula": "C35H45N3O4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cn(S(=O)(=O)N(C)C)cn4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 667.9629999999999, "SO_mean": 2.01216945, "SO_stdev": 0, "T80_mean": 7.469044676, @@ -30187,9 +30187,9 @@ }, "3:5:6": { "key": "3:5:6", - "chemicalFormula": "C20H17O2", - "smiles": "C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 289.4, + "chemicalFormula": "C42H45NO5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccccc4Oc4ccc([N+](=O)[O-])cc4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 707.9579999999999, "SO_mean": 2.524808458, "SO_stdev": 0, "T80_mean": 12.75329819, @@ -30197,9 +30197,9 @@ }, "3:5:7": { "key": "3:5:7", - "chemicalFormula": "C11H10NOS", - "smiles": "COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 204.3, + "chemicalFormula": "C41H53N3O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cnc(N5CCN(C)CC5)cc4C)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 684.028, "SO_mean": 2.777773246, "SO_stdev": 0, "T80_mean": 7.447792695, @@ -30207,9 +30207,9 @@ }, "3:5:8": { "key": "3:5:8", - "chemicalFormula": "C12H14NO2", - "smiles": "CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 216.3, + "chemicalFormula": "C38H44N2O6S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cc(C(=O)OC)cc([N+](=O)[O-])c4N)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 688.9119999999999, "SO_mean": 3.859924202, "SO_stdev": 0, "T80_mean": 2.03557619, @@ -30217,9 +30217,9 @@ }, "3:5:9": { "key": "3:5:9", - "chemicalFormula": "C18H22NO4", - "smiles": "CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 316.4, + "chemicalFormula": "C48H51FO2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc(C)c(Cc5ccc(-c6ccc(F)cc6)s5)c4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 775.1329999999998, "SO_mean": 3.019246798, "SO_stdev": 0, "T80_mean": 25.579545, @@ -30227,9 +30227,9 @@ }, "3:5:10": { "key": "3:5:10", - "chemicalFormula": "C20H25", - "smiles": "CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 265.4, + "chemicalFormula": "C37H40N2O8S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4c(C(=O)O)cc([N+](=O)[O-])cc4[N+](=O)[O-])c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 704.8669999999998, "SO_mean": 2.642870852, "SO_stdev": 0, "T80_mean": 8.35332801, @@ -30237,9 +30237,9 @@ }, "3:5:11": { "key": "3:5:11", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C39H43NO2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc(-c5csc(=S)[nH]5)cc4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 686.0459999999998, "SO_mean": 3.924317681, "SO_stdev": 0, "T80_mean": 18.85727944, @@ -30247,9 +30247,9 @@ }, "3:5:12": { "key": "3:5:12", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C50H54O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cc(OCc5ccccc5)cc(OCc5ccccc5)c4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 783.1119999999999, "SO_mean": 2.377238432, "SO_stdev": 0, "T80_mean": 8.883300326, @@ -30257,9 +30257,9 @@ }, "3:5:13": { "key": "3:5:13", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C38H42N2O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc5c(=O)[nH]cnc5c4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 638.899, "SO_mean": 2.411811469, "SO_stdev": 0, "T80_mean": 6.3885876, @@ -30267,9 +30267,9 @@ }, "3:5:14": { "key": "3:5:14", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C39H46O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cc(C(=O)OC)ccc4OC)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 658.926, "SO_mean": 2.500574691, "SO_stdev": 0, "T80_mean": 19.27320861, @@ -30277,9 +30277,9 @@ }, "3:5:15": { "key": "3:5:15", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C42H49NO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc5c(ccn5CC(=O)OCC)c4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 695.9909999999999, "SO_mean": 2.557905171, "SO_stdev": 0, "T80_mean": 6.667797916, @@ -30287,9 +30287,9 @@ }, "3:5:16": { "key": "3:5:16", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C39H48O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cc(C)c(C)cc4C)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 612.9450000000003, "SO_mean": 1.930038394, "SO_stdev": 0, "T80_mean": 16.47728632, @@ -30297,9 +30297,9 @@ }, "3:5:17": { "key": "3:5:17", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H45NO7S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cc(S(=O)(=O)O)c(N)c5c4C(=O)c4ccccc4C5=O)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 796.0449999999998, "SO_mean": 4.704724881, "SO_stdev": 0, "T80_mean": 3.599890284, @@ -30307,9 +30307,9 @@ }, "3:5:18": { "key": "3:5:18", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C45H55NO5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc5c(c4)CCC(=O)N5CC(=O)OC(C)(C)C)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 754.0709999999999, "SO_mean": 2.646968675, "SO_stdev": 0, "T80_mean": 17.08961117, @@ -30317,9 +30317,9 @@ }, "3:5:19": { "key": "3:5:19", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C38H48N2O4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc(S(=O)(=O)N5CCNCC5)s4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 725.0799999999998, "SO_mean": 3.492849421, "SO_stdev": 0, "T80_mean": 14.08529561, @@ -30327,9 +30327,9 @@ }, "3:5:20": { "key": "3:5:20", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C43H52N2O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc(C(=O)NC5CCCCC5)cc4[N+](=O)[O-])c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 741.0319999999999, "SO_mean": 2.809999296, "SO_stdev": 0, "T80_mean": 10.70090289, @@ -30337,9 +30337,9 @@ }, "3:5:21": { "key": "3:5:21", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C52H61FN4O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc(Nc5ncnc6cc(OCC7CCN(C)CC7)c(OC)cc56)c(F)c4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 889.2159999999999, "SO_mean": 5.79226499, "SO_stdev": 0, "T80_mean": 11.97519759, @@ -30347,9 +30347,9 @@ }, "3:5:22": { "key": "3:5:22", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H50N2O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cc([N+](=O)[O-])ccc4NCc4ccc(OC)cc4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 751.0269999999998, "SO_mean": 4.642168644, "SO_stdev": 0, "T80_mean": 1.054730099, @@ -30357,9 +30357,9 @@ }, "3:5:23": { "key": "3:5:23", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C41H47NO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4c(C(=O)OCC)[nH]c5ccccc45)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 681.9639999999999, "SO_mean": 3.407093748, "SO_stdev": 0, "T80_mean": 2.430500777, @@ -30367,9 +30367,9 @@ }, "3:5:24": { "key": "3:5:24", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C43H46FNO3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc(F)cc4C(=O)Nc4ccccc4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 707.9769999999997, "SO_mean": 2.261781629, "SO_stdev": 0, "T80_mean": 16.62202422, @@ -30377,9 +30377,9 @@ }, "3:5:25": { "key": "3:5:25", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C41H47NO3S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cc(-c5csc(C)n5)ccc4OC)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 698.0319999999998, "SO_mean": 2.265985419, "SO_stdev": 0, "T80_mean": 9.656471166, @@ -30387,9 +30387,9 @@ }, "3:5:26": { "key": "3:5:26", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H45N3O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc(-c5noc(-c6cccc([N+](=O)[O-])c6)n5)cc4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 759.9939999999998, "SO_mean": 3.203851515, "SO_stdev": 0, "T80_mean": 6.412494032, @@ -30397,9 +30397,9 @@ }, "3:5:27": { "key": "3:5:27", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C54H52O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 797.1419999999998, "SO_mean": 5.071175156, "SO_stdev": 0, "T80_mean": 15.10023763, @@ -30407,9 +30407,9 @@ }, "3:5:28": { "key": "3:5:28", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C45H47NO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cc(C)c(N)c5c4C(=O)c4ccccc4C5=O)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 730.0079999999999, "SO_mean": 3.735124158, "SO_stdev": 0, "T80_mean": 14.00047376, @@ -30417,9 +30417,9 @@ }, "3:5:29": { "key": "3:5:29", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C35H42O2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc(C)s4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 590.9200000000003, "SO_mean": 3.015296392, "SO_stdev": 0, "T80_mean": 15.14884648, @@ -30427,9 +30427,9 @@ }, "3:5:30": { "key": "3:5:30", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C45H52O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccccc4OCCOCc4ccccc4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 721.0409999999999, "SO_mean": 2.515792478, "SO_stdev": 0, "T80_mean": 16.50169367, @@ -30437,9 +30437,9 @@ }, "3:5:31": { "key": "3:5:31", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C52H54N2O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cn4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 803.1499999999997, "SO_mean": 2.465106559, "SO_stdev": 0, "T80_mean": 6.976148573, @@ -30447,9 +30447,9 @@ }, "3:5:32": { "key": "3:5:32", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C39H44N2O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cccc5ccc(N)nc45)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 636.9270000000001, "SO_mean": 2.578383164, "SO_stdev": 0, "T80_mean": 13.78294595, @@ -30457,9 +30457,9 @@ }, "3:5:33": { "key": "3:5:33", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H55NO6S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 758.0589999999999, "SO_mean": 2.483131258, "SO_stdev": 0, "T80_mean": 15.67497554, @@ -30467,9 +30467,9 @@ }, "3:5:34": { "key": "3:5:34", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C50H50O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 747.0819999999998, "SO_mean": 4.053757405, "SO_stdev": 0, "T80_mean": 4.168781029, @@ -30477,9 +30477,9 @@ }, "3:5:35": { "key": "3:5:35", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C42H46O4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc(S(=O)(=O)c5ccccc5)cc4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 711.0269999999998, "SO_mean": 2.630103475, "SO_stdev": 0, "T80_mean": 23.74862119, @@ -30487,9 +30487,9 @@ }, "3:5:36": { "key": "3:5:36", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C41H50F3NO5S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cc(OC(F)(F)F)ccc4S(=O)(=O)N(CC)CC)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 790.0479999999998, "SO_mean": 2.442570448, "SO_stdev": 0, "T80_mean": 14.09464999, @@ -30497,9 +30497,9 @@ }, "3:5:37": { "key": "3:5:37", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C38H43FO5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc(F)cc4OCC(=O)O)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 662.889, "SO_mean": 2.217575439, "SO_stdev": 0, "T80_mean": 14.79225941, @@ -30507,9 +30507,9 @@ }, "3:5:38": { "key": "3:5:38", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H53NO5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cn(C(=O)OC(C)(C)C)c5ccc(OC)cc45)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 740.0439999999999, "SO_mean": 2.268275533, "SO_stdev": 0, "T80_mean": 4.781399882, @@ -30517,9 +30517,9 @@ }, "3:5:39": { "key": "3:5:39", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C37H41FN2O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc(C#N)c(N)c4F)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 628.8790000000001, "SO_mean": 2.949161043, "SO_stdev": 0, "T80_mean": 11.99137657, @@ -30527,9 +30527,9 @@ }, "3:5:40": { "key": "3:5:40", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C40H44O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc5ccccc5c4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 620.9240000000002, "SO_mean": 2.366601885, "SO_stdev": 0, "T80_mean": 22.3560058, @@ -30537,9 +30537,9 @@ }, "3:5:41": { "key": "3:5:41", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C36H43N3O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cnc(N)c(C(=O)OC)n4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 645.8910000000001, "SO_mean": 3.778862408, "SO_stdev": 0, "T80_mean": 14.64095786, @@ -30547,9 +30547,9 @@ }, "3:5:42": { "key": "3:5:42", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C40H48N2O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cc([N+](=O)[O-])ccc4N4CCCC4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 684.968, "SO_mean": 4.315809802, "SO_stdev": 0, "T80_mean": -1.254556065, @@ -30557,9 +30557,9 @@ }, "3:5:43": { "key": "3:5:43", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C38H46N2O2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccccc4NC(=S)NC)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 658.9989999999999, "SO_mean": 2.214480484, "SO_stdev": 0, "T80_mean": 3.358919604, @@ -30567,9 +30567,9 @@ }, "3:5:44": { "key": "3:5:44", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C36H42N4O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cc(C)cn5nnnc45)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 626.892, "SO_mean": 2.82542915, "SO_stdev": 0, "T80_mean": 19.56602444, @@ -30577,9 +30577,9 @@ }, "3:5:45": { "key": "3:5:45", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H46O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc5cc6ccccc6cc5c4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 670.9839999999998, "SO_mean": 3.522283619, "SO_stdev": 0, "T80_mean": 5.090523192, @@ -30587,9 +30587,9 @@ }, "3:5:46": { "key": "3:5:46", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C54H56O2S2Si", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)c4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 829.2599999999998, "SO_mean": 2.494956654, "SO_stdev": 0, "T80_mean": 12.46360073, @@ -30597,9 +30597,9 @@ }, "3:5:47": { "key": "3:5:47", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C34H40O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccco4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 560.8250000000004, "SO_mean": 2.532461792, "SO_stdev": 0, "T80_mean": 4.893791433, @@ -30607,9 +30607,9 @@ }, "3:5:48": { "key": "3:5:48", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C35H43N3O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cc(N)c(N)cn4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 601.8820000000003, "SO_mean": 2.913934414, "SO_stdev": 0, "T80_mean": 11.22202999, @@ -30617,9 +30617,9 @@ }, "3:5:49": { "key": "3:5:49", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C41H52N2O4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc(S(=O)(=O)N5CCN(C)CC5)cc4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 733.0779999999999, "SO_mean": 2.282546268, "SO_stdev": 0, "T80_mean": 23.6243077, @@ -30627,9 +30627,9 @@ }, "3:5:50": { "key": "3:5:50", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C35H43N3O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cnc(N)nc4C)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 601.8820000000003, "SO_mean": 2.348799936, "SO_stdev": 0, "T80_mean": 3.234054651, @@ -30637,9 +30637,9 @@ }, "3:5:51": { "key": "3:5:51", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C37H40F4O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc(OC(F)(F)F)c(F)c4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 672.8499999999998, "SO_mean": 2.306141322, "SO_stdev": 0, "T80_mean": 18.8068199, @@ -30647,9 +30647,9 @@ }, "3:5:52": { "key": "3:5:52", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C43H47FO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc(OCc5ccccc5)c(F)c4O)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 710.9769999999999, "SO_mean": 2.607511038, "SO_stdev": 0, "T80_mean": 20.18331487, @@ -30657,9 +30657,9 @@ }, "3:5:53": { "key": "3:5:53", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C39H47NO4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cccc(S(=O)(=O)N5CCC5)c4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 690.0089999999999, "SO_mean": 2.688775065, "SO_stdev": 0, "T80_mean": 17.51265366, @@ -30667,9 +30667,9 @@ }, "3:5:54": { "key": "3:5:54", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C40H47N3O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccccc4Cc4noc(CN)n4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 681.968, "SO_mean": 2.419040323, "SO_stdev": 0, "T80_mean": 18.77788886, @@ -30677,9 +30677,9 @@ }, "3:5:55": { "key": "3:5:55", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C38H40F3NO2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cc(C(F)(F)F)ccc4C#N)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 663.8709999999999, "SO_mean": 2.47755301, "SO_stdev": 0, "T80_mean": 7.823030326, @@ -30687,9 +30687,9 @@ }, "3:5:56": { "key": "3:5:56", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C37H42N2O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc(N)cc4C#N)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 610.8890000000002, "SO_mean": 3.211032503, "SO_stdev": 0, "T80_mean": -2.775244708, @@ -30697,9 +30697,9 @@ }, "3:5:57": { "key": "3:5:57", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C37H40F3NO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cc([N+](=O)[O-])cc(C(F)(F)F)c4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 683.8579999999998, "SO_mean": 2.763038624, "SO_stdev": 0, "T80_mean": 8.427413404, @@ -30707,9 +30707,9 @@ }, "3:5:58": { "key": "3:5:58", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C39H42N2O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc([N+](=O)[O-])c5ncccc45)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 666.9089999999999, "SO_mean": 3.103098432, "SO_stdev": 0, "T80_mean": 7.537139876, @@ -30717,9 +30717,9 @@ }, "3:5:59": { "key": "3:5:59", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C39H48O4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cccc(S(=O)(=O)CCC)c4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 677.0099999999999, "SO_mean": 2.036671267, "SO_stdev": 0, "T80_mean": 16.89355653, @@ -30727,9 +30727,9 @@ }, "3:5:60": { "key": "3:5:60", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C35H37F4NO2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4c(F)c(F)nc(F)c4F)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 643.8119999999999, "SO_mean": 2.531428078, "SO_stdev": 0, "T80_mean": 2.073025377, @@ -30737,9 +30737,9 @@ }, "3:5:61": { "key": "3:5:61", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C38H46N2O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cc(N)c(N)c(C(=O)OC)c4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 658.9300000000001, "SO_mean": 3.396734151, "SO_stdev": 0, "T80_mean": -2.068093907, @@ -30747,9 +30747,9 @@ }, "3:5:62": { "key": "3:5:62", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H57N3O6S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 788.0889999999999, "SO_mean": 2.573640553, "SO_stdev": 0, "T80_mean": 12.72196887, @@ -30757,9 +30757,9 @@ }, "3:5:63": { "key": "3:5:63", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H46FNO2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc5[nH]c(-c6ccccc6F)cc5c4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 703.9889999999998, "SO_mean": 4.028687093, "SO_stdev": 0, "T80_mean": 20.72475205, @@ -30767,9 +30767,9 @@ }, "3:5:64": { "key": "3:5:64", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C46H56O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc(O)c(C56CC7CC(CC(C7)C5)C6)c4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 721.085, "SO_mean": 2.333195679, "SO_stdev": 0, "T80_mean": 7.462312649, @@ -30777,9 +30777,9 @@ }, "3:5:65": { "key": "3:5:65", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C40H44N2O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc(Oc5cccnc5)nc4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 664.9369999999999, "SO_mean": 2.50647197, "SO_stdev": 0, "T80_mean": 16.75436084, @@ -30787,9 +30787,9 @@ }, "3:5:66": { "key": "3:5:66", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C39H43FO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc(C=CC(=O)O)cc4F)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 658.901, "SO_mean": 4.067553142, "SO_stdev": 0, "T80_mean": 14.26549705, @@ -30797,9 +30797,9 @@ }, "3:5:67": { "key": "3:5:67", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C41H53NO4S3", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(-c2cccc(-c3cc4c(OC(CC)CCCC)c5sccc5c(OC(CC)CCCC)c4s3)c2)c1", + "molecularWeight": 720.079, "SO_mean": 2.191927075, "SO_stdev": 0, "T80_mean": 14.06054841, @@ -30807,9 +30807,9 @@ }, "3:5:68": { "key": "3:5:68", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C43H44F3NO5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc(Oc5ccc(C(F)(F)F)cc5[N+](=O)[O-])cc4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 775.9549999999998, "SO_mean": 2.84566813, "SO_stdev": 0, "T80_mean": 6.897592136, @@ -30817,9 +30817,9 @@ }, "3:5:69": { "key": "3:5:69", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C34H38N2O2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4nc(C#N)cs4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 602.8910000000003, "SO_mean": 2.798629242, "SO_stdev": 0, "T80_mean": 2.133897092, @@ -30827,9 +30827,9 @@ }, "3:5:70": { "key": "3:5:70", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C43H55NO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc(C(C)NC(=O)OC(C)(C)C)cc4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 714.0499999999998, "SO_mean": 2.307852607, "SO_stdev": 0, "T80_mean": 13.67293388, @@ -30837,9 +30837,9 @@ }, "3:5:71": { "key": "3:5:71", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C43H51NO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc5ccn(C(=O)OC(C)(C)C)c5c4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 710.0179999999999, "SO_mean": 2.612812752, "SO_stdev": 0, "T80_mean": 26.88968138, @@ -30847,9 +30847,9 @@ }, "3:5:72": { "key": "3:5:72", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C41H45NO4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccccc4Cc4nc(C(=O)O)cs4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 712.0149999999999, "SO_mean": 2.751285079, "SO_stdev": 0, "T80_mean": 11.2814423, @@ -30857,9 +30857,9 @@ }, "3:5:73": { "key": "3:5:73", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C42H56O2S3", + "smiles": "CCCCCCCCc1ccsc1-c1cccc(-c2cc3c(OC(CC)CCCC)c4sccc4c(OC(CC)CCCC)c3s2)c1", + "molecularWeight": 689.1090000000002, "SO_mean": 2.727386834, "SO_stdev": 0, "T80_mean": 12.1822209, @@ -30867,9 +30867,9 @@ }, "3:5:74": { "key": "3:5:74", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C48H59NO6S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc5c(c4)C(=O)CC4(CCN(C(=O)OC(C)(C)C)CC4)O5)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 810.135, "SO_mean": 2.344139929, "SO_stdev": 0, "T80_mean": 5.4153445, @@ -30877,9 +30877,9 @@ }, "3:5:75": { "key": "3:5:75", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C39H49NO5S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc(OC)c(S(=O)(=O)NCC)c4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 708.0239999999999, "SO_mean": 2.189054875, "SO_stdev": 0, "T80_mean": 8.255486216, @@ -30887,9 +30887,9 @@ }, "3:5:76": { "key": "3:5:76", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C41H52O2S3", + "smiles": "CCCCSCc1ccccc1-c1cccc(-c2cc3c(OC(CC)CCCC)c4sccc4c(OC(CC)CCCC)c3s2)c1", + "molecularWeight": 673.066, "SO_mean": 1.748156015, "SO_stdev": 0, "T80_mean": 19.8570563, @@ -30897,9 +30897,9 @@ }, "3:5:77": { "key": "3:5:77", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C49H54N2O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc(-c5onc(C)c5NC(=O)OC(C)c5ccccc5)cc4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 815.1139999999999, "SO_mean": 4.1630934, "SO_stdev": 0, "T80_mean": 32.91093972, @@ -30907,9 +30907,9 @@ }, "3:5:78": { "key": "3:5:78", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C33H41N3O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cc(N)n[nH]4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 575.8440000000004, "SO_mean": 2.350492131, "SO_stdev": 0, "T80_mean": 3.550743288, @@ -30917,9 +30917,9 @@ }, "3:5:79": { "key": "3:5:79", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C54H72O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4c(C5CCCCC5)cc(C5CCCCC5)cc4C4CCCCC4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 817.302, "SO_mean": 2.287556888, "SO_stdev": 0, "T80_mean": 18.44996131, @@ -30927,9 +30927,9 @@ }, "3:5:80": { "key": "3:5:80", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C41H52N2O4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4nc5c(s4)CN(C(=O)OC(C)(C)C)CC5)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 733.078, "SO_mean": 3.264579167, "SO_stdev": 0, "T80_mean": 7.85196652, @@ -30937,9 +30937,9 @@ }, "3:5:81": { "key": "3:5:81", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C36H42O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cc(O)ccc4O)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 602.8620000000003, "SO_mean": 2.959293185, "SO_stdev": 0, "T80_mean": 10.45655615, @@ -30947,9 +30947,9 @@ }, "3:5:82": { "key": "3:5:82", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H53FN2O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cc5nc(C)n(C6CCCCC6)c5cc4F)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 725.0519999999999, "SO_mean": 2.688540758, "SO_stdev": 0, "T80_mean": 5.624459096, @@ -30957,9 +30957,9 @@ }, "3:5:83": { "key": "3:5:83", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C48H51NO2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 738.0749999999997, "SO_mean": 4.880185815, "SO_stdev": 0, "T80_mean": 8.595318518, @@ -30967,9 +30967,9 @@ }, "3:5:84": { "key": "3:5:84", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C42H53NO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cc(NC(=O)OC(C)(C)C)ccc4C)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 700.0229999999999, "SO_mean": 2.495670141, "SO_stdev": 0, "T80_mean": 12.86932709, @@ -30977,9 +30977,9 @@ }, "3:5:85": { "key": "3:5:85", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C42H51NO5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cc(C(=O)OC)ccc4N4CCOCC4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 714.006, "SO_mean": 2.938066564, "SO_stdev": 0, "T80_mean": 13.1653702, @@ -30987,9 +30987,9 @@ }, "3:5:86": { "key": "3:5:86", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C40H48O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccccc4OCC(=O)OCC)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 672.953, "SO_mean": 2.0399429, "SO_stdev": 0, "T80_mean": 20.96944576, @@ -30997,9 +30997,9 @@ }, "3:5:87": { "key": "3:5:87", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C39H46O2S2", + "smiles": "C=CCc1ccc(-c2cccc(-c3cc4c(OC(CC)CCCC)c5sccc5c(OC(CC)CCCC)c4s3)c2)cc1", + "molecularWeight": 610.9290000000003, "SO_mean": 2.620443859, "SO_stdev": 0, "T80_mean": 24.3852543, @@ -31007,9 +31007,9 @@ }, "3:5:88": { "key": "3:5:88", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C41H49NO3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cccc(N5CCCC5)c4C=O)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 667.981, "SO_mean": 3.087274492, "SO_stdev": 0, "T80_mean": 0.956442043, @@ -31017,9 +31017,9 @@ }, "3:5:89": { "key": "3:5:89", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C45H60O2S2", + "smiles": "CCCCCCCCCc1ccc(-c2cccc(-c3cc4c(OC(CC)CCCC)c5sccc5c(OC(CC)CCCC)c4s3)c2)cc1", + "molecularWeight": 697.1070000000001, "SO_mean": 1.932916124, "SO_stdev": 0, "T80_mean": 12.24314388, @@ -31027,9 +31027,9 @@ }, "3:5:90": { "key": "3:5:90", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C40H48O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cc(C=O)cc(OC)c4OCC)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 672.953, "SO_mean": 2.191222354, "SO_stdev": 0, "T80_mean": 4.552843872, @@ -31037,9 +31037,9 @@ }, "3:5:91": { "key": "3:5:91", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C50H62O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 759.1779999999999, "SO_mean": 2.402823515, "SO_stdev": 0, "T80_mean": 17.6754166, @@ -31047,9 +31047,9 @@ }, "3:5:92": { "key": "3:5:92", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C42H52O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cc(OCC(C)C)cc(C(=O)OC)c4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 701.007, "SO_mean": 2.77186312, "SO_stdev": 0, "T80_mean": 9.0390301, @@ -31057,9 +31057,9 @@ }, "3:5:93": { "key": "3:5:93", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C43H47FO3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc(C(O)c5cccc(F)c5)cc4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 694.9779999999997, "SO_mean": 2.322529513, "SO_stdev": 0, "T80_mean": 22.58030972, @@ -31067,9 +31067,9 @@ }, "3:5:94": { "key": "3:5:94", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C43H56N2O6S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)cc4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 793.1299999999999, "SO_mean": 2.413329945, "SO_stdev": 0, "T80_mean": 18.75671215, @@ -31077,9 +31077,9 @@ }, "3:5:95": { "key": "3:5:95", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H47F3O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cc(C(F)(F)F)ccc4OCc4ccccc4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 744.9849999999997, "SO_mean": 2.211473918, "SO_stdev": 0, "T80_mean": 16.57970801, @@ -31087,9 +31087,9 @@ }, "3:5:96": { "key": "3:5:96", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H44O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc5c(c4)C(=O)c4ccccc4C5=O)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 700.9659999999999, "SO_mean": 3.931800607, "SO_stdev": 0, "T80_mean": 10.42297825, @@ -31097,9 +31097,9 @@ }, "3:5:97": { "key": "3:5:97", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C42H54N2O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4cc([N+](=O)[O-])c(NCCC)cc4OCCC)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 731.0369999999999, "SO_mean": 3.98514444, "SO_stdev": 0, "T80_mean": 8.736220576, @@ -31107,9 +31107,9 @@ }, "3:5:98": { "key": "3:5:98", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C37H43NO3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc(C(N)=O)cc4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 613.8890000000002, "SO_mean": 2.410546418, "SO_stdev": 0, "T80_mean": 28.66826633, @@ -31117,9 +31117,9 @@ }, "3:5:99": { "key": "3:5:99", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C39H46O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc(CC(=O)O)c(OC)c4)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 658.926, "SO_mean": 2.282564377, "SO_stdev": 0, "T80_mean": 19.04919491, @@ -31127,9 +31127,9 @@ }, "3:5:100": { "key": "3:5:100", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C55H52O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 825.1519999999998, "SO_mean": 3.559328622, "SO_stdev": 0, "T80_mean": 14.85884086, @@ -31137,9 +31137,9 @@ }, "3:6:0": { "key": "3:6:0", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C30H38O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccccc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 494.76600000000036, "SO_mean": 5.0133783885000005, "SO_stdev": 1.3231078534492464, "T80_mean": 11.86245203235, @@ -31147,9 +31147,9 @@ }, "3:6:1": { "key": "3:6:1", - "chemicalFormula": "C16H27S", - "smiles": "CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 251.5, + "chemicalFormula": "C40H50N2O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc([N+](=O)[O-])c(N)cc4OCC(C)C)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 702.983, "SO_mean": 5.963180311, "SO_stdev": 0, "T80_mean": 0.68891424, @@ -31157,9 +31157,9 @@ }, "3:6:2": { "key": "3:6:2", - "chemicalFormula": "C11H16N3", - "smiles": "CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 190.3, + "chemicalFormula": "C46H64O2S3", + "smiles": "CCCCCCCCCCCCc1ccsc1-c1ccc(-c2cc3c(OC(CC)CCCC)c4sccc4c(OC(CC)CCCC)c3s2)cc1", + "molecularWeight": 745.217, "SO_mean": 4.624087149, "SO_stdev": 0, "T80_mean": 9.752652155, @@ -31167,9 +31167,9 @@ }, "3:6:3": { "key": "3:6:3", - "chemicalFormula": "C15H18NO3", - "smiles": "CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 260.3, + "chemicalFormula": "C40H48FNO3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(F)cc4C(=O)NCCC)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 673.9599999999999, "SO_mean": 3.632802921, "SO_stdev": 0, "T80_mean": 13.6205189, @@ -31177,9 +31177,9 @@ }, "3:6:4": { "key": "3:6:4", - "chemicalFormula": "C11H10NO2", - "smiles": "CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 188.2, + "chemicalFormula": "C36H41FO2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cccc(F)c4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 588.8540000000003, "SO_mean": 4.315284601, "SO_stdev": 0, "T80_mean": 16.71910713, @@ -31187,9 +31187,9 @@ }, "3:6:5": { "key": "3:6:5", - "chemicalFormula": "C24H15", - "smiles": "C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 303.4, + "chemicalFormula": "C35H45N3O4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cn(S(=O)(=O)N(C)C)cn4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 667.9629999999999, "SO_mean": 4.786535912, "SO_stdev": 0, "T80_mean": 8.301032518, @@ -31197,9 +31197,9 @@ }, "3:6:6": { "key": "3:6:6", - "chemicalFormula": "C20H17O2", - "smiles": "C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 289.4, + "chemicalFormula": "C42H45NO5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccccc4Oc4ccc([N+](=O)[O-])cc4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 707.9579999999999, "SO_mean": 4.248026743, "SO_stdev": 0, "T80_mean": 18.43230362, @@ -31207,9 +31207,9 @@ }, "3:6:7": { "key": "3:6:7", - "chemicalFormula": "C11H10NOS", - "smiles": "COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 204.3, + "chemicalFormula": "C41H53N3O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cnc(N5CCN(C)CC5)cc4C)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 684.028, "SO_mean": 5.013903021, "SO_stdev": 0, "T80_mean": 7.217647198, @@ -31217,9 +31217,9 @@ }, "3:6:8": { "key": "3:6:8", - "chemicalFormula": "C12H14NO2", - "smiles": "CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 216.3, + "chemicalFormula": "C38H44N2O6S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(C(=O)OC)cc([N+](=O)[O-])c4N)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 688.9119999999999, "SO_mean": 4.851756916, "SO_stdev": 0, "T80_mean": 1.832036359, @@ -31227,9 +31227,9 @@ }, "3:6:9": { "key": "3:6:9", - "chemicalFormula": "C18H22NO4", - "smiles": "CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 316.4, + "chemicalFormula": "C48H51FO2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(C)c(Cc5ccc(-c6ccc(F)cc6)s5)c4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 775.1329999999998, "SO_mean": 5.054915097, "SO_stdev": 0, "T80_mean": 30.38872221, @@ -31237,9 +31237,9 @@ }, "3:6:10": { "key": "3:6:10", - "chemicalFormula": "C20H25", - "smiles": "CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 265.4, + "chemicalFormula": "C37H40N2O8S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4c(C(=O)O)cc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 704.8669999999998, "SO_mean": 3.843574885, "SO_stdev": 0, "T80_mean": 6.281976614, @@ -31247,9 +31247,9 @@ }, "3:6:11": { "key": "3:6:11", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C39H43NO2S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5csc(=S)[nH]5)cc4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 686.0459999999998, "SO_mean": 7.024518174, "SO_stdev": 0, "T80_mean": 13.18978244, @@ -31257,9 +31257,9 @@ }, "3:6:12": { "key": "3:6:12", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C50H54O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(OCc5ccccc5)cc(OCc5ccccc5)c4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 783.1119999999999, "SO_mean": 4.752552649, "SO_stdev": 0, "T80_mean": 7.279775556, @@ -31267,9 +31267,9 @@ }, "3:6:13": { "key": "3:6:13", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C38H42N2O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc5c(=O)[nH]cnc5c4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 638.899, "SO_mean": 5.159963248, "SO_stdev": 0, "T80_mean": 6.26034135, @@ -31277,9 +31277,9 @@ }, "3:6:14": { "key": "3:6:14", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C39H46O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(C(=O)OC)ccc4OC)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 658.926, "SO_mean": 4.271648623, "SO_stdev": 0, "T80_mean": 20.16686747, @@ -31287,9 +31287,9 @@ }, "3:6:15": { "key": "3:6:15", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C42H49NO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc5c(ccn5CC(=O)OCC)c4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 695.9909999999999, "SO_mean": 5.405930704, "SO_stdev": 0, "T80_mean": 11.77980706, @@ -31297,9 +31297,9 @@ }, "3:6:16": { "key": "3:6:16", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C39H48O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(C)c(C)cc4C)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 612.9450000000003, "SO_mean": 3.655921892, "SO_stdev": 0, "T80_mean": 17.3574126, @@ -31307,9 +31307,9 @@ }, "3:6:17": { "key": "3:6:17", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H45NO7S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(S(=O)(=O)O)c(N)c5c4C(=O)c4ccccc4C5=O)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 796.0449999999998, "SO_mean": 5.089458541, "SO_stdev": 0, "T80_mean": -1.442707469, @@ -31317,9 +31317,9 @@ }, "3:6:18": { "key": "3:6:18", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C45H55NO5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc5c(c4)CCC(=O)N5CC(=O)OC(C)(C)C)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 754.0709999999999, "SO_mean": 5.23333587, "SO_stdev": 0, "T80_mean": 14.60452554, @@ -31327,9 +31327,9 @@ }, "3:6:19": { "key": "3:6:19", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C38H48N2O4S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(S(=O)(=O)N5CCNCC5)s4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 725.0799999999998, "SO_mean": 6.6012686, "SO_stdev": 0, "T80_mean": -2.897136971, @@ -31337,9 +31337,9 @@ }, "3:6:20": { "key": "3:6:20", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C43H52N2O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(C(=O)NC5CCCCC5)cc4[N+](=O)[O-])cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 741.0319999999999, "SO_mean": 4.798623911, "SO_stdev": 0, "T80_mean": 15.54511552, @@ -31347,9 +31347,9 @@ }, "3:6:21": { "key": "3:6:21", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C52H61FN4O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(Nc5ncnc6cc(OCC7CCN(C)CC7)c(OC)cc56)c(F)c4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 889.2159999999999, "SO_mean": 10.4826255, "SO_stdev": 0, "T80_mean": 15.85099796, @@ -31357,9 +31357,9 @@ }, "3:6:22": { "key": "3:6:22", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H50N2O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc([N+](=O)[O-])ccc4NCc4ccc(OC)cc4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 751.0269999999998, "SO_mean": 5.22245965, "SO_stdev": 0, "T80_mean": 7.36279174, @@ -31367,9 +31367,9 @@ }, "3:6:23": { "key": "3:6:23", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C41H47NO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4c(C(=O)OCC)[nH]c5ccccc45)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 681.9639999999998, "SO_mean": 4.634711509, "SO_stdev": 0, "T80_mean": 4.451238224, @@ -31377,9 +31377,9 @@ }, "3:6:24": { "key": "3:6:24", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C43H46FNO3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(F)cc4C(=O)Nc4ccccc4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 707.9769999999997, "SO_mean": 3.780877118, "SO_stdev": 0, "T80_mean": 19.06703005, @@ -31387,9 +31387,9 @@ }, "3:6:25": { "key": "3:6:25", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C41H47NO3S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(-c5csc(C)n5)ccc4OC)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 698.0319999999998, "SO_mean": 4.40429706, "SO_stdev": 0, "T80_mean": 7.513974039, @@ -31397,9 +31397,9 @@ }, "3:6:26": { "key": "3:6:26", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H45N3O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5noc(-c6cccc([N+](=O)[O-])c6)n5)cc4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 759.9939999999998, "SO_mean": 6.650213012, "SO_stdev": 0, "T80_mean": 6.882326135, @@ -31407,9 +31407,9 @@ }, "3:6:27": { "key": "3:6:27", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C54H52O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 797.1419999999998, "SO_mean": 5.796436509, "SO_stdev": 0, "T80_mean": 15.05766218, @@ -31417,9 +31417,9 @@ }, "3:6:28": { "key": "3:6:28", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C45H47NO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(C)c(N)c5c4C(=O)c4ccccc4C5=O)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 730.0079999999999, "SO_mean": 4.795194937, "SO_stdev": 0, "T80_mean": 9.173297037, @@ -31427,9 +31427,9 @@ }, "3:6:29": { "key": "3:6:29", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C35H42O2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(C)s4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 590.9200000000003, "SO_mean": 6.504713866, "SO_stdev": 0, "T80_mean": 9.376612366, @@ -31437,9 +31437,9 @@ }, "3:6:30": { "key": "3:6:30", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C45H52O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccccc4OCCOCc4ccccc4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 721.0409999999999, "SO_mean": 3.767147605, "SO_stdev": 0, "T80_mean": 19.25434586, @@ -31447,9 +31447,9 @@ }, "3:6:31": { "key": "3:6:31", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C52H54N2O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cn4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 803.1499999999997, "SO_mean": 5.803016054, "SO_stdev": 0, "T80_mean": 16.9421812, @@ -31457,9 +31457,9 @@ }, "3:6:32": { "key": "3:6:32", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C39H44N2O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cccc5ccc(N)nc45)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 636.9270000000001, "SO_mean": 4.43157758, "SO_stdev": 0, "T80_mean": 16.85641635, @@ -31467,9 +31467,9 @@ }, "3:6:33": { "key": "3:6:33", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H55NO6S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 758.0589999999999, "SO_mean": 4.858892988, "SO_stdev": 0, "T80_mean": 17.30317799, @@ -31477,9 +31477,9 @@ }, "3:6:34": { "key": "3:6:34", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C50H50O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 747.0819999999998, "SO_mean": 5.058997852, "SO_stdev": 0, "T80_mean": 5.570093756, @@ -31487,9 +31487,9 @@ }, "3:6:35": { "key": "3:6:35", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C42H46O4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(S(=O)(=O)c5ccccc5)cc4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 711.0269999999998, "SO_mean": 5.176315764, "SO_stdev": 0, "T80_mean": 24.63366872, @@ -31497,9 +31497,9 @@ }, "3:6:36": { "key": "3:6:36", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C41H50F3NO5S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(OC(F)(F)F)ccc4S(=O)(=O)N(CC)CC)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 790.0479999999999, "SO_mean": 2.79086213, "SO_stdev": 0, "T80_mean": 7.901023715, @@ -31507,9 +31507,9 @@ }, "3:6:37": { "key": "3:6:37", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C38H43FO5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(F)cc4OCC(=O)O)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 662.889, "SO_mean": 3.126512289, "SO_stdev": 0, "T80_mean": 18.78828316, @@ -31517,9 +31517,9 @@ }, "3:6:38": { "key": "3:6:38", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H53NO5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cn(C(=O)OC(C)(C)C)c5ccc(OC)cc45)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 740.0439999999999, "SO_mean": 4.946366014, "SO_stdev": 0, "T80_mean": 4.230624786, @@ -31527,9 +31527,9 @@ }, "3:6:39": { "key": "3:6:39", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C37H41FN2O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(C#N)c(N)c4F)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 628.8790000000001, "SO_mean": 4.640758524, "SO_stdev": 0, "T80_mean": 1.012862423, @@ -31537,9 +31537,9 @@ }, "3:6:40": { "key": "3:6:40", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C40H44O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc5ccccc5c4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 620.9240000000002, "SO_mean": 5.770109178, "SO_stdev": 0, "T80_mean": 23.9970985, @@ -31547,9 +31547,9 @@ }, "3:6:41": { "key": "3:6:41", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C36H43N3O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cnc(N)c(C(=O)OC)n4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 645.8910000000001, "SO_mean": 7.280952877, "SO_stdev": 0, "T80_mean": 10.751434, @@ -31557,9 +31557,9 @@ }, "3:6:42": { "key": "3:6:42", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C40H48N2O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc([N+](=O)[O-])ccc4N4CCCC4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 684.968, "SO_mean": 6.016090226, "SO_stdev": 0, "T80_mean": -3.799774675, @@ -31567,9 +31567,9 @@ }, "3:6:43": { "key": "3:6:43", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C38H46N2O2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccccc4NC(=S)NC)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 658.9989999999999, "SO_mean": 3.456459608, "SO_stdev": 0, "T80_mean": 20.83492105, @@ -31577,9 +31577,9 @@ }, "3:6:44": { "key": "3:6:44", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C36H42N4O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(C)cn5nnnc45)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 626.892, "SO_mean": 5.430826629, "SO_stdev": 0, "T80_mean": 15.32374923, @@ -31587,9 +31587,9 @@ }, "3:6:45": { "key": "3:6:45", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H46O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc5cc6ccccc6cc5c4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 670.9839999999998, "SO_mean": 7.168570547, "SO_stdev": 0, "T80_mean": 4.779856313, @@ -31597,9 +31597,9 @@ }, "3:6:46": { "key": "3:6:46", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C54H56O2S2Si", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 829.2599999999998, "SO_mean": 4.342216336, "SO_stdev": 0, "T80_mean": 16.30092969, @@ -31607,9 +31607,9 @@ }, "3:6:47": { "key": "3:6:47", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C34H40O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccco4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 560.8250000000004, "SO_mean": 5.958769404, "SO_stdev": 0, "T80_mean": 1.679639338, @@ -31617,9 +31617,9 @@ }, "3:6:48": { "key": "3:6:48", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C35H43N3O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(N)c(N)cn4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 601.8820000000003, "SO_mean": 6.018391109, "SO_stdev": 0, "T80_mean": 11.0283681, @@ -31627,9 +31627,9 @@ }, "3:6:49": { "key": "3:6:49", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C41H52N2O4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(S(=O)(=O)N5CCN(C)CC5)cc4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 733.0779999999999, "SO_mean": 4.419953129, "SO_stdev": 0, "T80_mean": 15.17473076, @@ -31637,9 +31637,9 @@ }, "3:6:50": { "key": "3:6:50", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C35H43N3O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cnc(N)nc4C)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 601.8820000000003, "SO_mean": 3.868580048, "SO_stdev": 0, "T80_mean": 3.557179368, @@ -31647,9 +31647,9 @@ }, "3:6:51": { "key": "3:6:51", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C37H40F4O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(OC(F)(F)F)c(F)c4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 672.8499999999998, "SO_mean": 4.924334985, "SO_stdev": 0, "T80_mean": 18.58097186, @@ -31657,9 +31657,9 @@ }, "3:6:52": { "key": "3:6:52", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C43H47FO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(OCc5ccccc5)c(F)c4O)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 710.9769999999999, "SO_mean": 4.373850361, "SO_stdev": 0, "T80_mean": 21.30194144, @@ -31667,9 +31667,9 @@ }, "3:6:53": { "key": "3:6:53", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C39H47NO4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cccc(S(=O)(=O)N5CCC5)c4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 690.0089999999999, "SO_mean": 3.982806965, "SO_stdev": 0, "T80_mean": 13.04833615, @@ -31677,9 +31677,9 @@ }, "3:6:54": { "key": "3:6:54", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C40H47N3O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccccc4Cc4noc(CN)n4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 681.968, "SO_mean": 2.103267758, "SO_stdev": 0, "T80_mean": 21.67844862, @@ -31687,9 +31687,9 @@ }, "3:6:55": { "key": "3:6:55", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C38H40F3NO2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(C(F)(F)F)ccc4C#N)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 663.8709999999999, "SO_mean": 3.784918832, "SO_stdev": 0, "T80_mean": 4.456699665, @@ -31697,9 +31697,9 @@ }, "3:6:56": { "key": "3:6:56", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C37H42N2O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(N)cc4C#N)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 610.8890000000002, "SO_mean": 4.934120066, "SO_stdev": 0, "T80_mean": -2.821368592, @@ -31707,9 +31707,9 @@ }, "3:6:57": { "key": "3:6:57", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C37H40F3NO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc([N+](=O)[O-])cc(C(F)(F)F)c4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 683.8579999999998, "SO_mean": 3.922579196, "SO_stdev": 0, "T80_mean": 3.25829653, @@ -31717,9 +31717,9 @@ }, "3:6:58": { "key": "3:6:58", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C39H42N2O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc([N+](=O)[O-])c5ncccc45)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 666.9089999999999, "SO_mean": 4.960983373, "SO_stdev": 0, "T80_mean": 9.985361929, @@ -31727,9 +31727,9 @@ }, "3:6:59": { "key": "3:6:59", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C39H48O4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cccc(S(=O)(=O)CCC)c4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 677.0099999999999, "SO_mean": 5.893478074, "SO_stdev": 0, "T80_mean": 21.26113105, @@ -31737,9 +31737,9 @@ }, "3:6:60": { "key": "3:6:60", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C35H37F4NO2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4c(F)c(F)nc(F)c4F)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 643.8119999999999, "SO_mean": 4.055740041, "SO_stdev": 0, "T80_mean": 0.045079578, @@ -31747,9 +31747,9 @@ }, "3:6:61": { "key": "3:6:61", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C38H46N2O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(N)c(N)c(C(=O)OC)c4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 658.9300000000001, "SO_mean": 6.960876185, "SO_stdev": 0, "T80_mean": -4.053365, @@ -31757,9 +31757,9 @@ }, "3:6:62": { "key": "3:6:62", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H57N3O6S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 788.0889999999999, "SO_mean": 4.466344721, "SO_stdev": 0, "T80_mean": 15.05191849, @@ -31767,9 +31767,9 @@ }, "3:6:63": { "key": "3:6:63", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H46FNO2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc5[nH]c(-c6ccccc6F)cc5c4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 703.9889999999998, "SO_mean": 7.702956748, "SO_stdev": 0, "T80_mean": 29.66055372, @@ -31777,9 +31777,9 @@ }, "3:6:64": { "key": "3:6:64", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C46H56O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(O)c(C56CC7CC(CC(C7)C5)C6)c4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 721.085, "SO_mean": 5.201847728, "SO_stdev": 0, "T80_mean": 10.06899113, @@ -31787,9 +31787,9 @@ }, "3:6:65": { "key": "3:6:65", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C40H44N2O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(Oc5cccnc5)nc4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 664.9369999999999, "SO_mean": 4.49249318, "SO_stdev": 0, "T80_mean": 17.60154737, @@ -31797,9 +31797,9 @@ }, "3:6:66": { "key": "3:6:66", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C39H43FO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(C=CC(=O)O)cc4F)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 658.901, "SO_mean": 8.045971389, "SO_stdev": 0, "T80_mean": 14.98350336, @@ -31807,9 +31807,9 @@ }, "3:6:67": { "key": "3:6:67", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C41H53NO4S3", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(-c2ccc(-c3cc4c(OC(CC)CCCC)c5sccc5c(OC(CC)CCCC)c4s3)cc2)c1", + "molecularWeight": 720.0790000000001, "SO_mean": 3.779797832, "SO_stdev": 0, "T80_mean": 11.99976239, @@ -31817,9 +31817,9 @@ }, "3:6:68": { "key": "3:6:68", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C43H44F3NO5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(Oc5ccc(C(F)(F)F)cc5[N+](=O)[O-])cc4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 775.9549999999998, "SO_mean": 5.122380441, "SO_stdev": 0, "T80_mean": 6.556881663, @@ -31827,9 +31827,9 @@ }, "3:6:69": { "key": "3:6:69", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C34H38N2O2S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4nc(C#N)cs4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 602.8910000000003, "SO_mean": 6.360570678, "SO_stdev": 0, "T80_mean": -2.114080191, @@ -31837,9 +31837,9 @@ }, "3:6:70": { "key": "3:6:70", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C43H55NO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(C(C)NC(=O)OC(C)(C)C)cc4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 714.0499999999998, "SO_mean": 4.525981607, "SO_stdev": 0, "T80_mean": 17.17796154, @@ -31847,9 +31847,9 @@ }, "3:6:71": { "key": "3:6:71", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C43H51NO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc5ccn(C(=O)OC(C)(C)C)c5c4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 710.0179999999999, "SO_mean": 6.386055005, "SO_stdev": 0, "T80_mean": 28.43774695, @@ -31857,9 +31857,9 @@ }, "3:6:72": { "key": "3:6:72", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C41H45NO4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccccc4Cc4nc(C(=O)O)cs4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 712.0149999999999, "SO_mean": 2.849699779, "SO_stdev": 0, "T80_mean": 9.881338429, @@ -31867,9 +31867,9 @@ }, "3:6:73": { "key": "3:6:73", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C42H56O2S3", + "smiles": "CCCCCCCCc1ccsc1-c1ccc(-c2cc3c(OC(CC)CCCC)c4sccc4c(OC(CC)CCCC)c3s2)cc1", + "molecularWeight": 689.109, "SO_mean": 4.617768289, "SO_stdev": 0, "T80_mean": 9.137998987, @@ -31877,9 +31877,9 @@ }, "3:6:74": { "key": "3:6:74", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C48H59NO6S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc5c(c4)C(=O)CC4(CCN(C(=O)OC(C)(C)C)CC4)O5)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 810.135, "SO_mean": 5.525854913, "SO_stdev": 0, "T80_mean": 0.617145091, @@ -31887,9 +31887,9 @@ }, "3:6:75": { "key": "3:6:75", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C39H49NO5S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(OC)c(S(=O)(=O)NCC)c4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 708.0239999999999, "SO_mean": 4.431624357, "SO_stdev": 0, "T80_mean": 7.186206403, @@ -31897,9 +31897,9 @@ }, "3:6:76": { "key": "3:6:76", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C41H52O2S3", + "smiles": "CCCCSCc1ccccc1-c1ccc(-c2cc3c(OC(CC)CCCC)c4sccc4c(OC(CC)CCCC)c3s2)cc1", + "molecularWeight": 673.066, "SO_mean": 3.057629721, "SO_stdev": 0, "T80_mean": 13.4041261, @@ -31907,9 +31907,9 @@ }, "3:6:77": { "key": "3:6:77", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C49H54N2O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5onc(C)c5NC(=O)OC(C)c5ccccc5)cc4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 815.1139999999999, "SO_mean": 6.781690413, "SO_stdev": 0, "T80_mean": 31.50931797, @@ -31917,9 +31917,9 @@ }, "3:6:78": { "key": "3:6:78", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C33H41N3O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(N)n[nH]4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 575.8440000000004, "SO_mean": 4.188101572, "SO_stdev": 0, "T80_mean": 3.946374372, @@ -31927,9 +31927,9 @@ }, "3:6:79": { "key": "3:6:79", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C54H72O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4c(C5CCCCC5)cc(C5CCCCC5)cc4C4CCCCC4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 817.3020000000001, "SO_mean": 2.82493558, "SO_stdev": 0, "T80_mean": 14.74637229, @@ -31937,9 +31937,9 @@ }, "3:6:80": { "key": "3:6:80", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C41H52N2O4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4nc5c(s4)CN(C(=O)OC(C)(C)C)CC5)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 733.078, "SO_mean": 7.51980649, "SO_stdev": 0, "T80_mean": 9.974305701, @@ -31947,9 +31947,9 @@ }, "3:6:81": { "key": "3:6:81", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C36H42O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(O)ccc4O)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 602.8620000000003, "SO_mean": 4.719951726, "SO_stdev": 0, "T80_mean": 5.918720134, @@ -31957,9 +31957,9 @@ }, "3:6:82": { "key": "3:6:82", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H53FN2O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc5nc(C)n(C6CCCCC6)c5cc4F)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 725.0519999999999, "SO_mean": 5.106004021, "SO_stdev": 0, "T80_mean": 4.810368233, @@ -31967,9 +31967,9 @@ }, "3:6:83": { "key": "3:6:83", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C48H51NO2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 738.0749999999997, "SO_mean": 8.367603676, "SO_stdev": 0, "T80_mean": 10.78993542, @@ -31977,9 +31977,9 @@ }, "3:6:84": { "key": "3:6:84", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C42H53NO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(NC(=O)OC(C)(C)C)ccc4C)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 700.0229999999999, "SO_mean": 3.288372781, "SO_stdev": 0, "T80_mean": 6.99587115, @@ -31987,9 +31987,9 @@ }, "3:6:85": { "key": "3:6:85", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C42H51NO5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(C(=O)OC)ccc4N4CCOCC4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 714.006, "SO_mean": 4.665937056, "SO_stdev": 0, "T80_mean": 18.28315953, @@ -31997,9 +31997,9 @@ }, "3:6:86": { "key": "3:6:86", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C40H48O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccccc4OCC(=O)OCC)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 672.953, "SO_mean": 4.358088075, "SO_stdev": 0, "T80_mean": 14.41439225, @@ -32007,9 +32007,9 @@ }, "3:6:87": { "key": "3:6:87", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C39H46O2S2", + "smiles": "C=CCc1ccc(-c2ccc(-c3cc4c(OC(CC)CCCC)c5sccc5c(OC(CC)CCCC)c4s3)cc2)cc1", + "molecularWeight": 610.9290000000004, "SO_mean": 4.430785553, "SO_stdev": 0, "T80_mean": 28.07999379, @@ -32017,9 +32017,9 @@ }, "3:6:88": { "key": "3:6:88", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C41H49NO3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cccc(N5CCCC5)c4C=O)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 667.981, "SO_mean": 5.333166016, "SO_stdev": 0, "T80_mean": -0.171771105, @@ -32027,9 +32027,9 @@ }, "3:6:89": { "key": "3:6:89", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C45H60O2S2", + "smiles": "CCCCCCCCCc1ccc(-c2ccc(-c3cc4c(OC(CC)CCCC)c5sccc5c(OC(CC)CCCC)c4s3)cc2)cc1", + "molecularWeight": 697.1070000000001, "SO_mean": 4.712030653, "SO_stdev": 0, "T80_mean": 17.83988654, @@ -32037,9 +32037,9 @@ }, "3:6:90": { "key": "3:6:90", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C40H48O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(C=O)cc(OC)c4OCC)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 672.953, "SO_mean": 3.805428711, "SO_stdev": 0, "T80_mean": 7.187129045, @@ -32047,9 +32047,9 @@ }, "3:6:91": { "key": "3:6:91", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C50H62O2S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 759.1779999999999, "SO_mean": 3.479591108, "SO_stdev": 0, "T80_mean": 21.1575865, @@ -32057,9 +32057,9 @@ }, "3:6:92": { "key": "3:6:92", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C42H52O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(OCC(C)C)cc(C(=O)OC)c4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 701.007, "SO_mean": 4.319139409, "SO_stdev": 0, "T80_mean": 7.913807508, @@ -32067,9 +32067,9 @@ }, "3:6:93": { "key": "3:6:93", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C43H47FO3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(C(O)c5cccc(F)c5)cc4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 694.9779999999997, "SO_mean": 4.725027641, "SO_stdev": 0, "T80_mean": 26.35748504, @@ -32077,9 +32077,9 @@ }, "3:6:94": { "key": "3:6:94", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C43H56N2O6S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)cc4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 793.1299999999999, "SO_mean": 5.051945431, "SO_stdev": 0, "T80_mean": 15.51946718, @@ -32087,9 +32087,9 @@ }, "3:6:95": { "key": "3:6:95", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H47F3O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc(C(F)(F)F)ccc4OCc4ccccc4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 744.9849999999997, "SO_mean": 3.632536055, "SO_stdev": 0, "T80_mean": 17.68696156, @@ -32097,9 +32097,9 @@ }, "3:6:96": { "key": "3:6:96", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H44O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc5c(c4)C(=O)c4ccccc4C5=O)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 700.9659999999999, "SO_mean": 6.483583079, "SO_stdev": 0, "T80_mean": 8.254420735, @@ -32107,9 +32107,9 @@ }, "3:6:97": { "key": "3:6:97", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C42H54N2O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cc([N+](=O)[O-])c(NCCC)cc4OCCC)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 731.0369999999999, "SO_mean": 5.825618566, "SO_stdev": 0, "T80_mean": -0.484266745, @@ -32117,9 +32117,9 @@ }, "3:6:98": { "key": "3:6:98", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C37H43NO3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(C(N)=O)cc4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 613.8890000000002, "SO_mean": 4.810838087, "SO_stdev": 0, "T80_mean": 27.91195157, @@ -32127,9 +32127,9 @@ }, "3:6:99": { "key": "3:6:99", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C39H46O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(CC(=O)O)c(OC)c4)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 658.926, "SO_mean": 4.939462548, "SO_stdev": 0, "T80_mean": 12.38329191, @@ -32137,9 +32137,9 @@ }, "3:6:100": { "key": "3:6:100", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C55H52O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)cc3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 825.1519999999998, "SO_mean": 6.574077559, "SO_stdev": 0, "T80_mean": 16.89187459, @@ -32147,9 +32147,9 @@ }, "3:7:0": { "key": "3:7:0", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C32H38O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4occc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 534.7870000000003, "SO_mean": 5.285451856559999, "SO_stdev": 1.4327735769847965, "T80_mean": 9.14080621483, @@ -32157,9 +32157,9 @@ }, "3:7:1": { "key": "3:7:1", - "chemicalFormula": "C16H27S", - "smiles": "CCCCCCCCCCCCC1=[C+]SC=C1", - "molecularWeight": 251.5, + "chemicalFormula": "C42H50N2O6S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cc([N+](=O)[O-])c(N)cc5OCC(C)C)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 743.0039999999998, "SO_mean": 4.371616766, "SO_stdev": 0, "T80_mean": 14.82781931, @@ -32167,9 +32167,9 @@ }, "3:7:2": { "key": "3:7:2", - "chemicalFormula": "C11H16N3", - "smiles": "CC1=CC(N2CCN(CC2)C)=NC=[C+]1", - "molecularWeight": 190.3, + "chemicalFormula": "C48H64O3S3", + "smiles": "CCCCCCCCCCCCc1ccsc1-c1cc2cc(-c3cc4c(OC(CC)CCCC)c5sccc5c(OC(CC)CCCC)c4s3)ccc2o1", + "molecularWeight": 785.2379999999999, "SO_mean": 3.613480369, "SO_stdev": 0, "T80_mean": 1.260927874, @@ -32177,9 +32177,9 @@ }, "3:7:3": { "key": "3:7:3", - "chemicalFormula": "C15H18NO3", - "smiles": "CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C", - "molecularWeight": 260.3, + "chemicalFormula": "C42H48FNO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc(F)cc5C(=O)NCCC)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 713.9809999999999, "SO_mean": 3.59632169, "SO_stdev": 0, "T80_mean": 10.20222676, @@ -32187,9 +32187,9 @@ }, "3:7:4": { "key": "3:7:4", - "chemicalFormula": "C11H10NO2", - "smiles": "CCOC(C1=[C+]C2=CC=CC=C2N1)=O", - "molecularWeight": 188.2, + "chemicalFormula": "C38H41FO3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cccc(F)c5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 628.875, "SO_mean": 4.111473416, "SO_stdev": 0, "T80_mean": 11.13212981, @@ -32197,9 +32197,9 @@ }, "3:7:5": { "key": "3:7:5", - "chemicalFormula": "C24H15", - "smiles": "C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1", - "molecularWeight": 303.4, + "chemicalFormula": "C37H45N3O5S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cn(S(=O)(=O)N(C)C)cn5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 707.9839999999998, "SO_mean": 3.130184048, "SO_stdev": 0, "T80_mean": 11.93953457, @@ -32207,9 +32207,9 @@ }, "3:7:6": { "key": "3:7:6", - "chemicalFormula": "C20H17O2", - "smiles": "C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1", - "molecularWeight": 289.4, + "chemicalFormula": "C44H45NO6S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccccc5Oc5ccc([N+](=O)[O-])cc5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 747.9789999999997, "SO_mean": 4.437098228, "SO_stdev": 0, "T80_mean": 11.94867221, @@ -32217,9 +32217,9 @@ }, "3:7:7": { "key": "3:7:7", - "chemicalFormula": "C11H10NOS", - "smiles": "COC1=[C+]C=C(C2=CSC(C)=N2)C=C1", - "molecularWeight": 204.3, + "chemicalFormula": "C43H53N3O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cnc(N6CCN(C)CC6)cc5C)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 724.0489999999999, "SO_mean": 6.472160653, "SO_stdev": 0, "T80_mean": 3.285290663, @@ -32227,9 +32227,9 @@ }, "3:7:8": { "key": "3:7:8", - "chemicalFormula": "C12H14NO2", - "smiles": "CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C", - "molecularWeight": 216.3, + "chemicalFormula": "C40H44N2O7S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cc(C(=O)OC)cc([N+](=O)[O-])c5N)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 728.9329999999999, "SO_mean": 5.676769895, "SO_stdev": 0, "T80_mean": 8.297731553, @@ -32237,9 +32237,9 @@ }, "3:7:9": { "key": "3:7:9", - "chemicalFormula": "C18H22NO4", - "smiles": "CC(C)(OC(N1CCC2(CC(C3=C(O2)C=C[C+]=C3)=O)CC1)=O)C", - "molecularWeight": 316.4, + "chemicalFormula": "C50H51FO3S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc(C)c(Cc6ccc(-c7ccc(F)cc7)s6)c5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 815.1539999999998, "SO_mean": 5.367601999, "SO_stdev": 0, "T80_mean": 21.00974445, @@ -32247,9 +32247,9 @@ }, "3:7:10": { "key": "3:7:10", - "chemicalFormula": "C20H25", - "smiles": "CC(C)(C1=CC=C(C2=[C+]C=C(C(C)(C)C)C=C2)C=C1)C", - "molecularWeight": 265.4, + "chemicalFormula": "C39H40N2O9S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5c(C(=O)O)cc([N+](=O)[O-])cc5[N+](=O)[O-])cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 744.8879999999998, "SO_mean": 4.91877092, "SO_stdev": 0, "T80_mean": 24.95799995, @@ -32257,9 +32257,9 @@ }, "3:7:11": { "key": "3:7:11", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C41H43NO3S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc(-c6csc(=S)[nH]6)cc5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 726.0669999999997, "SO_mean": 8.339869681, "SO_stdev": 0, "T80_mean": 12.04217957, @@ -32267,9 +32267,9 @@ }, "3:7:12": { "key": "3:7:12", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C52H54O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cc(OCc6ccccc6)cc(OCc6ccccc6)c5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 823.1329999999998, "SO_mean": 4.797622021, "SO_stdev": 0, "T80_mean": 5.493074062, @@ -32277,9 +32277,9 @@ }, "3:7:13": { "key": "3:7:13", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C40H42N2O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc6c(=O)[nH]cnc6c5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 678.9199999999998, "SO_mean": 5.764152777, "SO_stdev": 0, "T80_mean": 8.594742961, @@ -32287,9 +32287,9 @@ }, "3:7:14": { "key": "3:7:14", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C41H46O6S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cc(C(=O)OC)ccc5OC)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 698.9469999999999, "SO_mean": 4.644185894, "SO_stdev": 0, "T80_mean": 8.174334209, @@ -32297,9 +32297,9 @@ }, "3:7:15": { "key": "3:7:15", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H49NO5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc6c(ccn6CC(=O)OCC)c5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 736.0119999999998, "SO_mean": 4.734716977, "SO_stdev": 0, "T80_mean": 5.176044911, @@ -32307,9 +32307,9 @@ }, "3:7:16": { "key": "3:7:16", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C41H48O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cc(C)c(C)cc5C)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 652.966, "SO_mean": 3.870130155, "SO_stdev": 0, "T80_mean": 12.71976637, @@ -32317,9 +32317,9 @@ }, "3:7:17": { "key": "3:7:17", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C46H45NO8S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cc(S(=O)(=O)O)c(N)c6c5C(=O)c5ccccc5C6=O)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 836.0659999999998, "SO_mean": 5.624165299, "SO_stdev": 0, "T80_mean": 22.42972849, @@ -32327,9 +32327,9 @@ }, "3:7:18": { "key": "3:7:18", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C47H55NO6S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc6c(c5)CCC(=O)N6CC(=O)OC(C)(C)C)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 794.092, "SO_mean": 6.231354572, "SO_stdev": 0, "T80_mean": 2.166611793, @@ -32337,9 +32337,9 @@ }, "3:7:19": { "key": "3:7:19", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C40H48N2O5S4", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc(S(=O)(=O)N6CCNCC6)s5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 765.1009999999998, "SO_mean": 6.605550959, "SO_stdev": 0, "T80_mean": 3.001213224, @@ -32347,9 +32347,9 @@ }, "3:7:20": { "key": "3:7:20", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C45H52N2O6S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc(C(=O)NC6CCCCC6)cc5[N+](=O)[O-])cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 781.0529999999999, "SO_mean": 5.28248625, "SO_stdev": 0, "T80_mean": 8.267126178, @@ -32357,9 +32357,9 @@ }, "3:7:21": { "key": "3:7:21", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C54H61FN4O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc(Nc6ncnc7cc(OCC8CCN(C)CC8)c(OC)cc67)c(F)c5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 929.2369999999997, "SO_mean": 10.86118862, "SO_stdev": 0, "T80_mean": 12.9249807, @@ -32367,9 +32367,9 @@ }, "3:7:22": { "key": "3:7:22", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C46H50N2O6S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cc([N+](=O)[O-])ccc5NCc5ccc(OC)cc5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 791.0479999999998, "SO_mean": 6.154091984, "SO_stdev": 0, "T80_mean": 14.26234265, @@ -32377,9 +32377,9 @@ }, "3:7:23": { "key": "3:7:23", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C43H47NO5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5c(C(=O)OCC)[nH]c6ccccc56)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 721.9849999999998, "SO_mean": 6.334637494, "SO_stdev": 0, "T80_mean": -5.13967554, @@ -32387,9 +32387,9 @@ }, "3:7:24": { "key": "3:7:24", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C45H46FNO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc(F)cc5C(=O)Nc5ccccc5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 747.9979999999997, "SO_mean": 2.381595442, "SO_stdev": 0, "T80_mean": 9.456448678, @@ -32397,9 +32397,9 @@ }, "3:7:25": { "key": "3:7:25", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C43H47NO4S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cc(-c6csc(C)n6)ccc5OC)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 738.0529999999998, "SO_mean": 4.779398252, "SO_stdev": 0, "T80_mean": 3.862213824, @@ -32407,9 +32407,9 @@ }, "3:7:26": { "key": "3:7:26", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C46H45N3O6S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc(-c6noc(-c7cccc([N+](=O)[O-])c7)n6)cc5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 800.0149999999998, "SO_mean": 7.496324386, "SO_stdev": 0, "T80_mean": 19.46525929, @@ -32417,9 +32417,9 @@ }, "3:7:27": { "key": "3:7:27", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C56H52O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 837.1629999999998, "SO_mean": 5.52139454, "SO_stdev": 0, "T80_mean": 25.28112953, @@ -32427,9 +32427,9 @@ }, "3:7:28": { "key": "3:7:28", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C47H47NO5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cc(C)c(N)c6c5C(=O)c5ccccc5C6=O)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 770.0289999999999, "SO_mean": 5.38716713, "SO_stdev": 0, "T80_mean": 14.15086631, @@ -32437,9 +32437,9 @@ }, "3:7:29": { "key": "3:7:29", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C37H42O3S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc(C)s5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 630.941, "SO_mean": 5.284180262, "SO_stdev": 0, "T80_mean": 2.093599978, @@ -32447,9 +32447,9 @@ }, "3:7:30": { "key": "3:7:30", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C47H52O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccccc5OCCOCc5ccccc5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 761.0619999999998, "SO_mean": 3.832321153, "SO_stdev": 0, "T80_mean": 12.2804066, @@ -32457,9 +32457,9 @@ }, "3:7:31": { "key": "3:7:31", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C54H54N2O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cn(C(c6ccccc6)(c6ccccc6)c6ccccc6)cn5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 843.1709999999997, "SO_mean": 3.871267287, "SO_stdev": 0, "T80_mean": 12.19349703, @@ -32467,9 +32467,9 @@ }, "3:7:32": { "key": "3:7:32", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C41H44N2O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cccc6ccc(N)nc56)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 676.9479999999999, "SO_mean": 5.588679624, "SO_stdev": 0, "T80_mean": 6.896724598, @@ -32477,9 +32477,9 @@ }, "3:7:33": { "key": "3:7:33", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C46H55NO7S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 798.0799999999998, "SO_mean": 4.79351392, "SO_stdev": 0, "T80_mean": 13.0032182, @@ -32487,9 +32487,9 @@ }, "3:7:34": { "key": "3:7:34", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C52H50O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 787.1029999999997, "SO_mean": 5.271474037, "SO_stdev": 0, "T80_mean": 7.988243075, @@ -32497,9 +32497,9 @@ }, "3:7:35": { "key": "3:7:35", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H46O5S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc(S(=O)(=O)c6ccccc6)cc5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 751.0479999999997, "SO_mean": 5.855465202, "SO_stdev": 0, "T80_mean": 15.12090864, @@ -32507,9 +32507,9 @@ }, "3:7:36": { "key": "3:7:36", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C43H50F3NO6S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cc(OC(F)(F)F)ccc5S(=O)(=O)N(CC)CC)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 830.0689999999996, "SO_mean": 4.021217282, "SO_stdev": 0, "T80_mean": 13.88646793, @@ -32517,9 +32517,9 @@ }, "3:7:37": { "key": "3:7:37", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C40H43FO6S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc(F)cc5OCC(=O)O)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 702.9099999999999, "SO_mean": 4.185281438, "SO_stdev": 0, "T80_mean": 9.197353732, @@ -32527,9 +32527,9 @@ }, "3:7:38": { "key": "3:7:38", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C46H53NO6S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cn(C(=O)OC(C)(C)C)c6ccc(OC)cc56)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 780.0649999999998, "SO_mean": 4.740264748, "SO_stdev": 0, "T80_mean": 5.716468012, @@ -32537,9 +32537,9 @@ }, "3:7:39": { "key": "3:7:39", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C39H41FN2O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc(C#N)c(N)c5F)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 668.8999999999999, "SO_mean": 5.576677078, "SO_stdev": 0, "T80_mean": 4.072488312, @@ -32547,9 +32547,9 @@ }, "3:7:40": { "key": "3:7:40", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C42H44O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc6ccccc6c5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 660.9449999999999, "SO_mean": 6.207600629, "SO_stdev": 0, "T80_mean": 6.597400059, @@ -32557,9 +32557,9 @@ }, "3:7:41": { "key": "3:7:41", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C38H43N3O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cnc(N)c(C(=O)OC)n5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 685.9119999999999, "SO_mean": 6.523048484, "SO_stdev": 0, "T80_mean": 2.342979585, @@ -32567,9 +32567,9 @@ }, "3:7:42": { "key": "3:7:42", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C42H48N2O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cc([N+](=O)[O-])ccc5N5CCCC5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 724.9889999999999, "SO_mean": 4.850091955, "SO_stdev": 0, "T80_mean": 5.447127415, @@ -32577,9 +32577,9 @@ }, "3:7:43": { "key": "3:7:43", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C40H46N2O3S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccccc5NC(=S)NC)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 699.0199999999998, "SO_mean": 3.605164536, "SO_stdev": 0, "T80_mean": 5.696710357, @@ -32587,9 +32587,9 @@ }, "3:7:44": { "key": "3:7:44", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C38H42N4O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cc(C)cn6nnnc56)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 666.9129999999999, "SO_mean": 5.872496453, "SO_stdev": 0, "T80_mean": 0.037432414, @@ -32597,9 +32597,9 @@ }, "3:7:45": { "key": "3:7:45", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C46H46O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc6cc7ccccc7cc6c5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 711.0049999999998, "SO_mean": 8.682379435, "SO_stdev": 0, "T80_mean": 7.446636825, @@ -32607,9 +32607,9 @@ }, "3:7:46": { "key": "3:7:46", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C56H56O3S2Si", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)c5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 869.2809999999997, "SO_mean": 4.758841659, "SO_stdev": 0, "T80_mean": 10.58997508, @@ -32617,9 +32617,9 @@ }, "3:7:47": { "key": "3:7:47", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C36H40O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccco5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 600.8460000000002, "SO_mean": 4.079811111, "SO_stdev": 0, "T80_mean": 0.860055744, @@ -32627,9 +32627,9 @@ }, "3:7:48": { "key": "3:7:48", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C37H43N3O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cc(N)c(N)cn5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 641.903, "SO_mean": 5.312080661, "SO_stdev": 0, "T80_mean": 6.577153908, @@ -32637,9 +32637,9 @@ }, "3:7:49": { "key": "3:7:49", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C43H52N2O5S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc(S(=O)(=O)N6CCN(C)CC6)cc5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 773.0989999999999, "SO_mean": 5.947411937, "SO_stdev": 0, "T80_mean": 9.252900896, @@ -32647,9 +32647,9 @@ }, "3:7:50": { "key": "3:7:50", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C37H43N3O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cnc(N)nc5C)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 641.903, "SO_mean": 4.849896853, "SO_stdev": 0, "T80_mean": 3.805753021, @@ -32657,9 +32657,9 @@ }, "3:7:51": { "key": "3:7:51", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C39H40F4O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc(OC(F)(F)F)c(F)c5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 712.8709999999998, "SO_mean": 4.614068118, "SO_stdev": 0, "T80_mean": 12.37371151, @@ -32667,9 +32667,9 @@ }, "3:7:52": { "key": "3:7:52", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C45H47FO5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc(OCc6ccccc6)c(F)c5O)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 750.9979999999997, "SO_mean": 4.677717663, "SO_stdev": 0, "T80_mean": 10.595783, @@ -32677,9 +32677,9 @@ }, "3:7:53": { "key": "3:7:53", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C41H47NO5S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cccc(S(=O)(=O)N6CCC6)c5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 730.0299999999999, "SO_mean": 4.227821507, "SO_stdev": 0, "T80_mean": 8.918794384, @@ -32687,9 +32687,9 @@ }, "3:7:54": { "key": "3:7:54", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C42H47N3O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccccc5Cc5noc(CN)n5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 721.9889999999998, "SO_mean": 3.423332816, "SO_stdev": 0, "T80_mean": 18.44418529, @@ -32697,9 +32697,9 @@ }, "3:7:55": { "key": "3:7:55", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C40H40F3NO3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cc(C(F)(F)F)ccc5C#N)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 703.8919999999997, "SO_mean": 4.949385711, "SO_stdev": 0, "T80_mean": 4.167607517, @@ -32707,9 +32707,9 @@ }, "3:7:56": { "key": "3:7:56", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C39H42N2O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc(N)cc5C#N)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 650.91, "SO_mean": 6.067672927, "SO_stdev": 0, "T80_mean": 3.279170175, @@ -32717,9 +32717,9 @@ }, "3:7:57": { "key": "3:7:57", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C39H40F3NO5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cc([N+](=O)[O-])cc(C(F)(F)F)c5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 723.8789999999997, "SO_mean": 4.719958744, "SO_stdev": 0, "T80_mean": 6.662249796, @@ -32727,9 +32727,9 @@ }, "3:7:58": { "key": "3:7:58", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C41H42N2O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc([N+](=O)[O-])c6ncccc56)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 706.9299999999998, "SO_mean": 6.055287505, "SO_stdev": 0, "T80_mean": 27.04534282, @@ -32737,9 +32737,9 @@ }, "3:7:59": { "key": "3:7:59", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C41H48O5S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cccc(S(=O)(=O)CCC)c5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 717.0309999999998, "SO_mean": 4.269338318, "SO_stdev": 0, "T80_mean": 10.09911671, @@ -32747,9 +32747,9 @@ }, "3:7:60": { "key": "3:7:60", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C37H37F4NO3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5c(F)c(F)nc(F)c5F)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 683.8329999999997, "SO_mean": 4.299250798, "SO_stdev": 0, "T80_mean": 4.649366089, @@ -32757,9 +32757,9 @@ }, "3:7:61": { "key": "3:7:61", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C40H46N2O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cc(N)c(N)c(C(=O)OC)c5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 698.9509999999999, "SO_mean": 6.116801653, "SO_stdev": 0, "T80_mean": 7.876358536, @@ -32767,9 +32767,9 @@ }, "3:7:62": { "key": "3:7:62", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C46H57N3O7S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 828.1099999999999, "SO_mean": 5.618444648, "SO_stdev": 0, "T80_mean": 4.810884114, @@ -32777,9 +32777,9 @@ }, "3:7:63": { "key": "3:7:63", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C46H46FNO3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc6[nH]c(-c7ccccc7F)cc6c5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 744.0099999999996, "SO_mean": 7.347802342, "SO_stdev": 0, "T80_mean": 8.854279767, @@ -32787,9 +32787,9 @@ }, "3:7:64": { "key": "3:7:64", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C48H56O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc(O)c(C67CC8CC(CC(C8)C6)C7)c5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 761.1059999999999, "SO_mean": 5.014687056, "SO_stdev": 0, "T80_mean": 3.991946362, @@ -32797,9 +32797,9 @@ }, "3:7:65": { "key": "3:7:65", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C42H44N2O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc(Oc6cccnc6)nc5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 704.9579999999997, "SO_mean": 5.277624023, "SO_stdev": 0, "T80_mean": 11.36852145, @@ -32807,9 +32807,9 @@ }, "3:7:66": { "key": "3:7:66", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C41H43FO5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc(C=CC(=O)O)cc5F)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 698.9219999999998, "SO_mean": 7.995402382, "SO_stdev": 0, "T80_mean": 4.518558474, @@ -32817,9 +32817,9 @@ }, "3:7:67": { "key": "3:7:67", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C43H53NO5S3", + "smiles": "CCCCNS(=O)(=O)c1cc(C)cc(-c2cc3cc(-c4cc5c(OC(CC)CCCC)c6sccc6c(OC(CC)CCCC)c5s4)ccc3o2)c1", + "molecularWeight": 760.1, "SO_mean": 4.556117123, "SO_stdev": 0, "T80_mean": 7.22934091, @@ -32827,9 +32827,9 @@ }, "3:7:68": { "key": "3:7:68", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C45H44F3NO6S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc(Oc6ccc(C(F)(F)F)cc6[N+](=O)[O-])cc5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 815.9759999999998, "SO_mean": 5.440896535, "SO_stdev": 0, "T80_mean": 8.3129482, @@ -32837,9 +32837,9 @@ }, "3:7:69": { "key": "3:7:69", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C36H38N2O3S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5nc(C#N)cs5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 642.9119999999999, "SO_mean": 5.292734135, "SO_stdev": 0, "T80_mean": 3.709926295, @@ -32847,9 +32847,9 @@ }, "3:7:70": { "key": "3:7:70", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C45H55NO5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc(C(C)NC(=O)OC(C)(C)C)cc5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 754.0709999999998, "SO_mean": 4.921177261, "SO_stdev": 0, "T80_mean": 12.59310566, @@ -32857,9 +32857,9 @@ }, "3:7:71": { "key": "3:7:71", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C45H51NO5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc6ccn(C(=O)OC(C)(C)C)c6c5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 750.0389999999998, "SO_mean": 6.200104495, "SO_stdev": 0, "T80_mean": 8.138551911, @@ -32867,9 +32867,9 @@ }, "3:7:72": { "key": "3:7:72", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C43H45NO5S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccccc5Cc5nc(C(=O)O)cs5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 752.0359999999997, "SO_mean": 3.577218996, "SO_stdev": 0, "T80_mean": 9.771725029, @@ -32877,9 +32877,9 @@ }, "3:7:73": { "key": "3:7:73", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H56O3S3", + "smiles": "CCCCCCCCc1ccsc1-c1cc2cc(-c3cc4c(OC(CC)CCCC)c5sccc5c(OC(CC)CCCC)c4s3)ccc2o1", + "molecularWeight": 729.1300000000001, "SO_mean": 4.268159732, "SO_stdev": 0, "T80_mean": 1.727562052, @@ -32887,9 +32887,9 @@ }, "3:7:74": { "key": "3:7:74", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C50H59NO7S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc6c(c5)C(=O)CC5(CCN(C(=O)OC(C)(C)C)CC5)O6)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 850.1559999999998, "SO_mean": 5.129370985, "SO_stdev": 0, "T80_mean": 2.301647782, @@ -32897,9 +32897,9 @@ }, "3:7:75": { "key": "3:7:75", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C41H49NO6S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc(OC)c(S(=O)(=O)NCC)c5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 748.0449999999997, "SO_mean": 4.860154451, "SO_stdev": 0, "T80_mean": 3.537148954, @@ -32907,9 +32907,9 @@ }, "3:7:76": { "key": "3:7:76", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C43H52O3S3", + "smiles": "CCCCSCc1ccccc1-c1cc2cc(-c3cc4c(OC(CC)CCCC)c5sccc5c(OC(CC)CCCC)c4s3)ccc2o1", + "molecularWeight": 713.087, "SO_mean": 3.549067156, "SO_stdev": 0, "T80_mean": 20.14019959, @@ -32917,9 +32917,9 @@ }, "3:7:77": { "key": "3:7:77", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C51H54N2O6S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc(-c6onc(C)c6NC(=O)OC(C)c6ccccc6)cc5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 855.1349999999999, "SO_mean": 8.215681019, "SO_stdev": 0, "T80_mean": 11.34703186, @@ -32927,9 +32927,9 @@ }, "3:7:78": { "key": "3:7:78", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C35H41N3O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cc(N)n[nH]5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 615.8650000000001, "SO_mean": 3.811790981, "SO_stdev": 0, "T80_mean": 3.594152091, @@ -32937,9 +32937,9 @@ }, "3:7:79": { "key": "3:7:79", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C56H72O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5c(C6CCCCC6)cc(C6CCCCC6)cc5C5CCCCC5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 857.3229999999999, "SO_mean": 2.860576272, "SO_stdev": 0, "T80_mean": 7.767210471, @@ -32947,9 +32947,9 @@ }, "3:7:80": { "key": "3:7:80", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C43H52N2O5S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5nc6c(s5)CN(C(=O)OC(C)(C)C)CC6)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 773.0989999999999, "SO_mean": 6.020461838, "SO_stdev": 0, "T80_mean": 4.362936417, @@ -32957,9 +32957,9 @@ }, "3:7:81": { "key": "3:7:81", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C38H42O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cc(O)ccc5O)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 642.8829999999999, "SO_mean": 5.139136127, "SO_stdev": 0, "T80_mean": -0.954884334, @@ -32967,9 +32967,9 @@ }, "3:7:82": { "key": "3:7:82", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C46H53FN2O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cc6nc(C)n(C7CCCCC7)c6cc5F)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 765.0729999999999, "SO_mean": 5.345452685, "SO_stdev": 0, "T80_mean": 5.232270759, @@ -32977,9 +32977,9 @@ }, "3:7:83": { "key": "3:7:83", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C50H51NO3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 778.0959999999998, "SO_mean": 10.12149608, "SO_stdev": 0, "T80_mean": 22.98997326, @@ -32987,9 +32987,9 @@ }, "3:7:84": { "key": "3:7:84", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H53NO5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cc(NC(=O)OC(C)(C)C)ccc5C)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 740.0439999999998, "SO_mean": 3.498771538, "SO_stdev": 0, "T80_mean": 5.893794563, @@ -32997,9 +32997,9 @@ }, "3:7:85": { "key": "3:7:85", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H51NO6S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cc(C(=O)OC)ccc5N5CCOCC5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 754.0269999999999, "SO_mean": 4.560202291, "SO_stdev": 0, "T80_mean": 5.5413951, @@ -33007,9 +33007,9 @@ }, "3:7:86": { "key": "3:7:86", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C42H48O6S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccccc5OCC(=O)OCC)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 712.9739999999999, "SO_mean": 4.456005655, "SO_stdev": 0, "T80_mean": 8.841366927, @@ -33017,9 +33017,9 @@ }, "3:7:87": { "key": "3:7:87", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C41H46O3S2", + "smiles": "C=CCc1ccc(-c2cc3cc(-c4cc5c(OC(CC)CCCC)c6sccc6c(OC(CC)CCCC)c5s4)ccc3o2)cc1", + "molecularWeight": 650.9500000000004, "SO_mean": 4.767178794, "SO_stdev": 0, "T80_mean": 20.1841653, @@ -33027,9 +33027,9 @@ }, "3:7:88": { "key": "3:7:88", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C43H49NO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cccc(N6CCCC6)c5C=O)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 708.002, "SO_mean": 5.442762673, "SO_stdev": 0, "T80_mean": 8.551695325, @@ -33037,9 +33037,9 @@ }, "3:7:89": { "key": "3:7:89", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C47H60O3S2", + "smiles": "CCCCCCCCCc1ccc(-c2cc3cc(-c4cc5c(OC(CC)CCCC)c6sccc6c(OC(CC)CCCC)c5s4)ccc3o2)cc1", + "molecularWeight": 737.128, "SO_mean": 4.994600626, "SO_stdev": 0, "T80_mean": 11.9139625, @@ -33047,9 +33047,9 @@ }, "3:7:90": { "key": "3:7:90", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C42H48O6S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cc(C=O)cc(OC)c5OCC)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 712.9739999999999, "SO_mean": 4.787743327, "SO_stdev": 0, "T80_mean": 3.873438313, @@ -33057,9 +33057,9 @@ }, "3:7:91": { "key": "3:7:91", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C52H62O3S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cc(C(C)(C)C)ccc5-c5ccc(C(C)(C)C)cc5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 799.1989999999998, "SO_mean": 3.855320969, "SO_stdev": 0, "T80_mean": 11.53049939, @@ -33067,9 +33067,9 @@ }, "3:7:92": { "key": "3:7:92", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H52O6S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cc(OCC(C)C)cc(C(=O)OC)c5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 741.0279999999998, "SO_mean": 4.816801952, "SO_stdev": 0, "T80_mean": 3.517333645, @@ -33077,9 +33077,9 @@ }, "3:7:93": { "key": "3:7:93", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C45H47FO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc(C(O)c6cccc(F)c6)cc5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 734.9989999999997, "SO_mean": 5.182041989, "SO_stdev": 0, "T80_mean": 20.08202371, @@ -33087,9 +33087,9 @@ }, "3:7:94": { "key": "3:7:94", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C45H56N2O7S3", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)cc5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 833.1509999999998, "SO_mean": 5.832988863, "SO_stdev": 0, "T80_mean": 6.246356709, @@ -33097,9 +33097,9 @@ }, "3:7:95": { "key": "3:7:95", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C46H47F3O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cc(C(F)(F)F)ccc5OCc5ccccc5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 785.0059999999997, "SO_mean": 4.261348878, "SO_stdev": 0, "T80_mean": 9.207387492, @@ -33107,9 +33107,9 @@ }, "3:7:96": { "key": "3:7:96", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C46H44O5S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc6c(c5)C(=O)c5ccccc5C6=O)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 740.9869999999997, "SO_mean": 8.069656661, "SO_stdev": 0, "T80_mean": 18.75428592, @@ -33117,9 +33117,9 @@ }, "3:7:97": { "key": "3:7:97", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C44H54N2O6S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5cc([N+](=O)[O-])c(NCCC)cc5OCCC)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 771.058, "SO_mean": 6.953306359, "SO_stdev": 0, "T80_mean": 3.404072016, @@ -33127,9 +33127,9 @@ }, "3:7:98": { "key": "3:7:98", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C39H43NO4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc(C(N)=O)cc5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 653.91, "SO_mean": 5.55454684, "SO_stdev": 0, "T80_mean": 14.49091588, @@ -33137,9 +33137,9 @@ }, "3:7:99": { "key": "3:7:99", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C41H46O6S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc(CC(=O)O)c(OC)c5)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 698.9469999999999, "SO_mean": 5.072620415, "SO_stdev": 0, "T80_mean": 0.555056711, @@ -33147,9 +33147,9 @@ }, "3:7:100": { "key": "3:7:100", - "chemicalFormula": "", - "smiles": "", - "molecularWeight": 0, + "chemicalFormula": "C57H52O4S2", + "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc4oc(-c5ccc6c(c5)C5(c7ccccc7Oc7ccccc75)c5ccccc5-6)cc4c3)sc2c(OC(CC)CCCC)c2ccsc12", + "molecularWeight": 865.1729999999998, "SO_mean": 8.240419583, "SO_stdev": 0, "T80_mean": 19.74218331, diff --git a/src/assets/config/envvars.json b/src/assets/config/envvars.json index 707ec1c1..7a616efe 100644 --- a/src/assets/config/envvars.json +++ b/src/assets/config/envvars.json @@ -1,3 +1,3 @@ { - "hostname": "http://localhost:8080" + "hostname": "http://localhost:8000" } diff --git a/src/assets/images/Color_Wheel.png b/src/assets/images/Color_Wheel.png new file mode 100644 index 00000000..3b750b23 Binary files /dev/null and b/src/assets/images/Color_Wheel.png differ diff --git a/src/assets/images/OPV.png b/src/assets/images/OPV.png new file mode 100644 index 00000000..74a921ac Binary files /dev/null and b/src/assets/images/OPV.png differ diff --git a/src/index.html b/src/index.html index 70e99493..a494155c 100644 --- a/src/index.html +++ b/src/index.html @@ -4,8 +4,9 @@ DigitalMoleculeMaker - + + diff --git a/tsconfig.json b/tsconfig.json index a003779b..4e134ff3 100644 --- a/tsconfig.json +++ b/tsconfig.json @@ -21,7 +21,8 @@ "es2019", "dom" ], - "useDefineForClassFields": false + "useDefineForClassFields": false, + "resolveJsonModule": true }, "angularCompilerOptions": { "enableI18nLegacyMessageIdFormat": false,