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 @@
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},
{
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+ "maximumError": "15kb"
}
],
"fileReplacements": [
diff --git a/poetry.lock b/poetry.lock
index 19d6d21b..31361b74 100644
--- a/poetry.lock
+++ b/poetry.lock
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xml = ["lxml (>=4.9.2)"]
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name = "python-dateutil"
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+ {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 @@
-
@@ -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 @@
-
+
-
+
+
+
+
+ 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!"
+ }}
+
+
Yes, Continue
+
+ Return to workspace
+
+
+
+
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" }}
-
+
+
+
-
-
- 0"
- [class.selected]="
- (type === 'all' && typeFilter.length === 3) ||
- typeFilter.includes(type)
- "
- [title]="type + ' blocks'"
- (click)="onClickType(type)"
- >
-
{{ type }}
+
+
+ 0"
+ [class.selected]="
+ (type === 'all' && typeFilter.length === 3) ||
+ typeFilter.includes(type)
+ "
+ [title]="type + ' blocks'"
+ (click)="onClickType(type)"
+ >
+
{{ type }}
-
-
-
+
+
-
-
+ stroke-width="4"
+ />
+
+
-
-
-
+
+
-
-
+ stroke-width="4"
+ />
+
+
-
-
-
+
+
-
-
-
-
-
-
-
-
-
0"
- [class.selected]="colorFilter.includes(type)"
- [title]="type + ' blocks'"
- (click)="onClickColorType(type); tray.scrollTo({ top: 0 })"
- >
-
{{ labelForColor(type) }}
-
-
-
-
0"
- [class.selected]="colorFilter.includes(type)"
- [title]="type + ' blocks'"
- (click)="onClickColorType(type); tray.scrollTo({ top: 0 })"
- >
-
{{ labelForColor(type) }}
-
+ stroke-width="4"
+ />
+
+
-
-
-
- Predicted SO:
- {{ xRange[0].toFixed(2) }} % - {{ xRange[1].toFixed(2) }} %
-
-
-
+
+
+
+
+
0"
+ [class.selected]="colorFilter.includes(type)"
+ [title]="type + ' blocks'"
+ (click)="onClickColorType(type); tray.scrollTo({ top: 0 })"
+ >
+
{{ labelForColor(type) }}
+
-
- Predicted T80: {{ yRange[0].toFixed(2) }}s -
- {{ yRange[1].toFixed(2) }}s
-
-
-
+
+
0"
+ [class.selected]="colorFilter.includes(type)"
+ [title]="type + ' blocks'"
+ (click)="onClickColorType(type); tray.scrollTo({ top: 0 })"
+ >
+
{{ labelForColor(type) }}
+
-
+
+
+
+
+ Predicted SO:
+ {{ xRange[0].toFixed(2) }} % - {{ xRange[1].toFixed(2) }} %
+
+
+
+ Predicted T80: {{ yRange[0].toFixed(2) }}s -
+ {{ yRange[1].toFixed(2) }}s
+
+
+
+
-
-
-
-
-
-
-
-
-
+
+
-
-
-
-
-
-
-
+
+
+
+
+
-
-
+ xmlns="http://www.w3.org/2000/svg"
+ >
+
+
+
-
+
-
-
-
-
+
+
+
+
+
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
+
+
+
+
+
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.
+
+
+ Explore
+
+
+
+
+
+
+
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.
+
+
+ Explore
+
+
+
+
+
+
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 @@
+
+
+
+
+
+ Add to Cart
+
+
+
+
+
+
+
+
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 }}
+
+
+
+
+
+
+
+
+
+
+
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?
+
+
+ Username
+
+
+
+
+
Login
+
Continue as Guest
+
+
+
+
+
+ Sign Up
+
+
+ Name
+
+
+
+ Username
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
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
+
+
+
+
+
+
+
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.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 @@
-
-
-
-
-
-
-
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 @@
-
+
+
+
+
+
+
-
My Molecular Cart
-
-
-
-
- {{ molecule.label }}
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
{{ blockSet.primaryProperty.label }}
-
-
-
-
-
- Send back to workspace
-
+
+
+
+ Send back to workspace
-
+
-
-
-
-
Success
-
Your molecule is being made!
-
-
-
-
-
step 3
- Previous
- Next
-
-
-
-
step 4
- Previous
- Next
-
-
-
-
step 5
- Previous
-
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!
-
-
- Back
- Next
-
-
-
-
-
-
-
The Block Tray
- This is the block tray , an area that stores Lego-like
- molecule blocks. You will use them to build your molecules.
-
-
- Back
- Next
-
-
-
-
-
-
-
Building a Molecule
- Now that you know where everything in the DMM is, let’s show you how to
- build your first molecule!
-
-
- Back
- Next
-
-
-
-
-
+
+
- Filter by block type using
tags
+
+ {{ videos[currentVideoIndex]!.title }}
+
+
+ {{ videos[currentVideoIndex]!.description }}
+
-
-
-
-
- Back
- Next
-
-
-
-
-
-
-
Hover on block to view additional properties
-
-
-
-
- Back
- Next
-
-
-
-
-
-
-
Drag and drop blocks into the workspace.
-
-
-
-
- Back
- Next
+
+
+
+ Back
+ Next
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
-
-
-
-
-
-
-
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deleted file mode 100644
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deleted file mode 100644
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deleted file mode 100644
index 8afd20fb..00000000
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index 730909b2..00000000
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deleted file mode 100644
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deleted file mode 100644
index ec9eea89..00000000
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deleted file mode 100644
index a4bc67e5..00000000
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deleted file mode 100644
index 33854971..00000000
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deleted file mode 100644
index 8ada9852..00000000
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deleted file mode 100644
index 122d6af9..00000000
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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
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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": {
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"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": {
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"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": {
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"smiles": "C1(C=CC=C2)=C2[C+]=CC=[C-]1",
@@ -239,7 +244,7 @@
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"id": 7,
"label": "",
- "svgUrl": "assets/blocks/10x10x10palette/M7.svg",
+ "svgUrl": "assets/blocks/10x10x10palette/block_svg/M7.svg",
"properties": {
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"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 @@
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"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 @@
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"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 @@
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"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
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},
"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,
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},
"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
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},
"0:2:7": {
"key": "0:2:7",
- "chemicalFormula": "C10H7N2",
- "smiles": "[C+]1=CC=CC=[C-]1[C+]1=NC=CN=C1",
+ "chemicalFormula": "",
+ "smiles": "",
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- "molecularWeight": 155.2
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},
"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
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},
"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
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},
"0:2:10": {
"key": "0:2:10",
- "chemicalFormula": "C13H11",
- "smiles": "[C+]1=CC=CC=[C-]1CC1=CC=[C+]C=C1",
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+ "smiles": "",
"lambdaMaxShift": 30,
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},
"0:3:0": {
"key": "0:3:0",
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+ "chemicalFormula": "C6H4",
"smiles": "[C+]1=CC=CC=[C-]1",
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- "molecularWeight": 176.2
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},
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- "chemicalFormula": "C20H12NO2",
- "smiles": "[C+]1=CC=CC=[C-]1O=[N+](C1=CC=[C+]C=C1)[O-]",
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- "smiles": "[C+]1=CC=CC=[C-]1C12=CC=[C+]C=C1C=CN2",
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},
"0:3:8": {
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- "molecularWeight": 299.29999999999995
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},
"0:3:9": {
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- "chemicalFormula": "C22H15O",
- "smiles": "[C+]1=CC=CC=[C-]1O=C(C)C1=CC=[C+]C=C1",
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- "molecularWeight": 295.29999999999995
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},
"0:3:10": {
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- "smiles": "[C+]1=CC=CC=[C-]1CC1=CC=[C+]C=C1",
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"lambdaMaxShift": 120,
- "molecularWeight": 267.29999999999995
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},
"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",
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- "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
-
--
-
-
-
-
-
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\ 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
-
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-
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-
--
-
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-
-O
-
--
-
-O
-
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\ 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 @@
-
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\ 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 @@
-
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\ 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 @@
-
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-O
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\ 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
-
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\ 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 @@
-
-
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-O
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-O
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-O
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\ 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 @@
-
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\ 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 @@
-
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\ 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
-
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\ 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 @@
-
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\ 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
-
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-NH
-
-
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\ 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 @@
-
-
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\ 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
-
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-
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-
-
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\ 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 @@
-
-
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-O
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-N
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-O
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\ 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
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-NH
-
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\ 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 @@
-
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\ 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 @@
-
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\ 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 @@
-
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\ 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 @@
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\ 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 @@
-
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\ 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 @@
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\ 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 @@
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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 @@
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\ 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 @@
-
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-N
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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 @@
-
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-NH
-
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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 @@
-
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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 @@
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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 @@
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\ 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 @@
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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 @@
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diff --git a/src/assets/blocks/opv/E75.svg b/src/assets/blocks/opv/E75.svg
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+++ /dev/null
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diff --git a/src/assets/blocks/opv/E81.svg b/src/assets/blocks/opv/E81.svg
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diff --git a/src/assets/blocks/opv/E83.svg b/src/assets/blocks/opv/E83.svg
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diff --git a/src/assets/blocks/opv/E84.svg b/src/assets/blocks/opv/E84.svg
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diff --git a/src/assets/blocks/opv/E85.svg b/src/assets/blocks/opv/E85.svg
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diff --git a/src/assets/blocks/opv/E87.svg b/src/assets/blocks/opv/E87.svg
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diff --git a/src/assets/blocks/opv/E88.svg b/src/assets/blocks/opv/E88.svg
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diff --git a/src/assets/blocks/opv/E89.svg b/src/assets/blocks/opv/E89.svg
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diff --git a/src/assets/blocks/opv/E9.svg b/src/assets/blocks/opv/E9.svg
deleted file mode 100644
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--- a/src/assets/blocks/opv/E9.svg
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diff --git a/src/assets/blocks/opv/E90.svg b/src/assets/blocks/opv/E90.svg
deleted file mode 100644
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--- a/src/assets/blocks/opv/E90.svg
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diff --git a/src/assets/blocks/opv/E91.svg b/src/assets/blocks/opv/E91.svg
deleted file mode 100644
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--- a/src/assets/blocks/opv/E91.svg
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diff --git a/src/assets/blocks/opv/E92.svg b/src/assets/blocks/opv/E92.svg
deleted file mode 100644
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diff --git a/src/assets/blocks/opv/E93.svg b/src/assets/blocks/opv/E93.svg
deleted file mode 100644
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diff --git a/src/assets/blocks/opv/E94.svg b/src/assets/blocks/opv/E94.svg
deleted file mode 100644
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diff --git a/src/assets/blocks/opv/E95.svg b/src/assets/blocks/opv/E95.svg
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diff --git a/src/assets/blocks/opv/E96.svg b/src/assets/blocks/opv/E96.svg
deleted file mode 100644
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diff --git a/src/assets/blocks/opv/E97.svg b/src/assets/blocks/opv/E97.svg
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diff --git a/src/assets/blocks/opv/E98.svg b/src/assets/blocks/opv/E98.svg
deleted file mode 100644
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--- a/src/assets/blocks/opv/E98.svg
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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
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diff --git a/src/assets/blocks/opv/M1.svg b/src/assets/blocks/opv/M1.svg
deleted file mode 100644
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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
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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
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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
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deleted file mode 100644
index 0a24bf9d..00000000
--- a/src/assets/blocks/opv/M5.svg
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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
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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
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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
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\ 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 @@
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\ 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 @@
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\ 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",
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- {
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- ]
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\ 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",
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"height": 113
},
{
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"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
},
{
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"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",
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"height": 175
},
{
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- "svgUrl": "assets/blocks/opv/E9.svg",
+ "svgUrl": "assets/blocks/opv/block_svg/E9.svg",
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"height": 81
},
{
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+ "svgUrl": "assets/blocks/opv/block_svg/E10.svg",
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"height": 154
},
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+ "svgUrl": "assets/blocks/opv/block_svg/E11.svg",
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{
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},
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},
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@@ -847,9 +847,9 @@
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@@ -2847,9 +2847,9 @@
},
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+ "chemicalFormula": "C29H18OS",
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@@ -2857,9 +2857,9 @@
},
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- "smiles": "C1=[C+]C=[C-]C=C1",
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+ "chemicalFormula": "C4H4BBrSe",
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@@ -2867,9 +2867,9 @@
},
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@@ -2877,9 +2877,9 @@
},
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@@ -2887,9 +2887,9 @@
},
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@@ -2897,9 +2897,9 @@
},
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@@ -2907,9 +2907,9 @@
},
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@@ -2917,9 +2917,9 @@
},
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@@ -2927,9 +2927,9 @@
},
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@@ -2937,9 +2937,9 @@
},
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@@ -2947,9 +2947,9 @@
},
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@@ -2957,9 +2957,9 @@
},
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@@ -2967,9 +2967,9 @@
},
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"key": "0:2:11",
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+ "chemicalFormula": "C13H9NS2Se",
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@@ -2977,9 +2977,9 @@
},
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@@ -2987,9 +2987,9 @@
},
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+ "chemicalFormula": "C12H8N2OSe",
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+ "chemicalFormula": "C13H12O3Se",
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@@ -3007,9 +3007,9 @@
},
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},
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@@ -3027,9 +3027,9 @@
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},
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+ "chemicalFormula": "C19H21NO3Se",
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},
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+ "chemicalFormula": "C12H14N2O2S2Se",
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},
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+ "chemicalFormula": "C17H18N2O3Se",
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},
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+ "chemicalFormula": "C26H27FN4O2Se",
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},
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+ "chemicalFormula": "C18H16N2O3Se",
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@@ -3087,9 +3087,9 @@
},
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+ "chemicalFormula": "C15H13NO2Se",
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@@ -3097,9 +3097,9 @@
},
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+ "chemicalFormula": "C17H12FNOSe",
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@@ -3107,9 +3107,9 @@
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+ "chemicalFormula": "C15H13NOSSe",
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+ "chemicalFormula": "C18H11N3O3Se",
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@@ -4827,9 +4827,9 @@
},
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},
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},
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},
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},
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+ "chemicalFormula": "C13H12O3S",
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@@ -9917,9 +9917,9 @@
},
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+ "chemicalFormula": "C29H18OS",
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@@ -9927,9 +9927,9 @@
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+ "chemicalFormula": "C8H6S2",
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@@ -9937,9 +9937,9 @@
},
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@@ -9947,9 +9947,9 @@
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@@ -9957,9 +9957,9 @@
},
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@@ -9967,9 +9967,9 @@
},
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@@ -9977,9 +9977,9 @@
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@@ -9987,9 +9987,9 @@
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@@ -9997,9 +9997,9 @@
},
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@@ -10007,9 +10007,9 @@
},
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@@ -10017,9 +10017,9 @@
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@@ -10027,9 +10027,9 @@
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@@ -10037,9 +10037,9 @@
},
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
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+ "chemicalFormula": "C17H11NS4",
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@@ -10047,9 +10047,9 @@
},
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+ "chemicalFormula": "C28H22O2S2",
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@@ -10057,9 +10057,9 @@
},
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
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+ "chemicalFormula": "C16H10N2OS2",
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@@ -10067,9 +10067,9 @@
},
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
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+ "chemicalFormula": "C17H14O3S2",
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@@ -10077,9 +10077,9 @@
},
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
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+ "chemicalFormula": "C20H17NO2S2",
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@@ -10087,9 +10087,9 @@
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
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+ "chemicalFormula": "C17H16S2",
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@@ -10097,9 +10097,9 @@
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- "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",
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@@ -10107,9 +10107,9 @@
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- "chemicalFormula": "C10H7S",
- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C23H23NO3S2",
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@@ -10117,9 +10117,9 @@
},
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C16H16N2O2S4",
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@@ -10127,9 +10127,9 @@
},
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- "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",
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@@ -10137,9 +10137,9 @@
},
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- "molecularWeight": 159.2,
+ "chemicalFormula": "C30H29FN4O2S2",
+ "smiles": "COc1cc2c(Nc3ccc(-c4ccc(-c5cccs5)s4)cc3F)ncnc2cc1OCC1CCN(C)CC1",
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@@ -10147,9 +10147,9 @@
},
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- "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",
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@@ -10157,9 +10157,9 @@
},
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- "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",
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@@ -10167,9 +10167,9 @@
},
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- "chemicalFormula": "C10H7S",
- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C21H14FNOS2",
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@@ -10177,9 +10177,9 @@
},
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C19H15NOS3",
+ "smiles": "COc1ccc(-c2csc(C)n2)cc1-c1ccc(-c2cccs2)s1",
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@@ -10187,9 +10187,9 @@
},
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- "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",
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@@ -10197,9 +10197,9 @@
},
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
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+ "chemicalFormula": "C32H20S2",
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@@ -10207,9 +10207,9 @@
},
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- "chemicalFormula": "C10H7S",
- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
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+ "chemicalFormula": "C23H15NO2S2",
+ "smiles": "Cc1cc(-c2ccc(-c3cccs3)s2)c2c(c1N)C(=O)c1ccccc1C2=O",
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@@ -10217,9 +10217,9 @@
},
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C13H10S3",
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@@ -10227,9 +10227,9 @@
},
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C23H20O2S2",
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@@ -10237,9 +10237,9 @@
},
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C30H22N2S2",
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@@ -10247,9 +10247,9 @@
},
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
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+ "chemicalFormula": "C17H12N2S2",
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@@ -10257,9 +10257,9 @@
},
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
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+ "chemicalFormula": "C22H23NO4S2",
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@@ -10267,9 +10267,9 @@
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
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+ "chemicalFormula": "C28H18S2",
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@@ -10277,9 +10277,9 @@
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@@ -10677,9 +10677,9 @@
},
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- "chemicalFormula": "C10H7S",
- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C17H17NO3S3",
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@@ -10687,9 +10687,9 @@
},
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- "chemicalFormula": "C10H7S",
- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C19H20S3",
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@@ -10697,9 +10697,9 @@
},
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- "chemicalFormula": "C10H7S",
- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C27H22N2O3S2",
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@@ -10707,9 +10707,9 @@
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- "chemicalFormula": "C10H7S",
- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C11H9N3S2",
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@@ -10717,9 +10717,9 @@
},
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- "chemicalFormula": "C10H7S",
- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
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+ "chemicalFormula": "C32H40S2",
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@@ -10727,9 +10727,9 @@
},
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"key": "1:1:80",
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C19H20N2O2S3",
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@@ -10737,9 +10737,9 @@
},
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"key": "1:1:81",
- "chemicalFormula": "C10H7S",
- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C14H10O2S2",
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@@ -10747,9 +10747,9 @@
},
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
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+ "chemicalFormula": "C22H21FN2S2",
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@@ -10757,9 +10757,9 @@
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C26H19NS2",
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@@ -10767,9 +10767,9 @@
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C20H21NO2S2",
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@@ -10777,9 +10777,9 @@
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C20H19NO3S2",
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@@ -10787,9 +10787,9 @@
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C18H16O3S2",
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@@ -10797,9 +10797,9 @@
},
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C17H14S2",
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@@ -10807,9 +10807,9 @@
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
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+ "chemicalFormula": "C19H17NOS2",
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@@ -10817,9 +10817,9 @@
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
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+ "chemicalFormula": "C23H28S2",
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@@ -10827,9 +10827,9 @@
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+ "chemicalFormula": "C18H16O3S2",
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@@ -10837,9 +10837,9 @@
},
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=C[C-]=C1",
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+ "chemicalFormula": "C28H30S2",
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@@ -10847,9 +10847,9 @@
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+ "chemicalFormula": "C20H20O3S2",
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@@ -10857,9 +10857,9 @@
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+ "chemicalFormula": "C21H15FOS2",
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@@ -10867,9 +10867,9 @@
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+ "chemicalFormula": "C21H24N2O4S3",
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@@ -10877,9 +10877,9 @@
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+ "chemicalFormula": "C22H15F3OS2",
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@@ -10887,9 +10887,9 @@
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+ "chemicalFormula": "C22H12O2S2",
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@@ -10897,9 +10897,9 @@
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+ "chemicalFormula": "C20H22N2O3S2",
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@@ -10907,9 +10907,9 @@
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+ "chemicalFormula": "C15H11NOS2",
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@@ -10917,9 +10917,9 @@
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+ "chemicalFormula": "C17H14O3S2",
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@@ -10927,9 +10927,9 @@
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+ "chemicalFormula": "C33H20OS2",
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@@ -10937,9 +10937,9 @@
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C8H6SSe",
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@@ -10947,9 +10947,9 @@
},
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@@ -10957,9 +10957,9 @@
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@@ -10967,9 +10967,9 @@
},
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@@ -10977,9 +10977,9 @@
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@@ -10987,9 +10987,9 @@
},
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@@ -10997,9 +10997,9 @@
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@@ -11007,9 +11007,9 @@
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@@ -11027,9 +11027,9 @@
},
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@@ -11037,9 +11037,9 @@
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+ "chemicalFormula": "C17H11NS3Se",
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@@ -11057,9 +11057,9 @@
},
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- "chemicalFormula": "C10H7S",
- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C28H22O2SSe",
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@@ -11067,9 +11067,9 @@
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- "chemicalFormula": "C10H7S",
- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C16H10N2OSSe",
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@@ -11077,9 +11077,9 @@
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- "chemicalFormula": "C10H7S",
- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C17H14O3SSe",
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@@ -11087,9 +11087,9 @@
},
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- "chemicalFormula": "C10H7S",
- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C20H17NO2SSe",
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@@ -11097,9 +11097,9 @@
},
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- "chemicalFormula": "C10H7S",
- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C17H16SSe",
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@@ -11107,9 +11107,9 @@
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- "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",
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@@ -11117,9 +11117,9 @@
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- "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",
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@@ -11127,9 +11127,9 @@
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"key": "1:2:19",
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- "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",
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@@ -11137,9 +11137,9 @@
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- "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",
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@@ -11147,9 +11147,9 @@
},
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- "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",
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@@ -11157,9 +11157,9 @@
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- "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",
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@@ -11167,9 +11167,9 @@
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"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",
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@@ -11177,9 +11177,9 @@
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- "chemicalFormula": "C10H7S",
- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C21H14FNOSSe",
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@@ -11187,9 +11187,9 @@
},
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- "chemicalFormula": "C10H7S",
- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C19H15NOS2Se",
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@@ -11197,9 +11197,9 @@
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- "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",
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@@ -11207,9 +11207,9 @@
},
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- "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",
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@@ -11217,9 +11217,9 @@
},
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"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",
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@@ -11227,9 +11227,9 @@
},
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- "chemicalFormula": "C10H7S",
- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C13H10S2Se",
+ "smiles": "Cc1ccc(-c2ccc(-c3cccs3)[se]2)s1",
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@@ -11237,9 +11237,9 @@
},
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- "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",
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@@ -11247,9 +11247,9 @@
},
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- "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",
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@@ -11257,9 +11257,9 @@
},
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- "chemicalFormula": "C10H7S",
- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C17H12N2SSe",
+ "smiles": "Nc1ccc2cccc(-c3ccc(-c4cccs4)[se]3)c2n1",
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@@ -11267,9 +11267,9 @@
},
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"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",
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@@ -11277,9 +11277,9 @@
},
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"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",
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@@ -11287,9 +11287,9 @@
},
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"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",
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@@ -11297,9 +11297,9 @@
},
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"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",
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@@ -11307,9 +11307,9 @@
},
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"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",
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@@ -11317,9 +11317,9 @@
},
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"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",
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@@ -11327,9 +11327,9 @@
},
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"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",
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@@ -11337,9 +11337,9 @@
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C18H12SSe",
+ "smiles": "c1csc(-c2ccc(-c3ccc4ccccc4c3)[se]2)c1",
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@@ -11347,9 +11347,9 @@
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"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",
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@@ -11357,9 +11357,9 @@
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"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",
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@@ -11367,9 +11367,9 @@
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"key": "1:2:43",
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C16H14N2S2Se",
+ "smiles": "CNC(=S)Nc1ccccc1-c1ccc(-c2cccs2)[se]1",
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@@ -11377,9 +11377,9 @@
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"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",
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@@ -11387,9 +11387,9 @@
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"key": "1:2:45",
- "chemicalFormula": "C10H7S",
- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C22H14SSe",
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@@ -11397,9 +11397,9 @@
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- "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",
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@@ -11407,9 +11407,9 @@
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"key": "1:2:47",
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C12H8OSSe",
+ "smiles": "c1coc(-c2ccc(-c3cccs3)[se]2)c1",
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@@ -11417,9 +11417,9 @@
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C13H11N3SSe",
+ "smiles": "Nc1cnc(-c2ccc(-c3cccs3)[se]2)cc1N",
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@@ -11427,9 +11427,9 @@
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- "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",
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@@ -11437,9 +11437,9 @@
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+ "chemicalFormula": "C13H11N3SSe",
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@@ -11447,9 +11447,9 @@
},
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C15H8F4OSSe",
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@@ -11457,9 +11457,9 @@
},
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C21H15FO2SSe",
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@@ -11467,9 +11467,9 @@
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C17H15NO2S2Se",
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@@ -11477,9 +11477,9 @@
},
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C18H15N3OSSe",
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@@ -11487,9 +11487,9 @@
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C16H8F3NSSe",
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@@ -11497,9 +11497,9 @@
},
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C15H10N2SSe",
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@@ -11507,9 +11507,9 @@
},
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C15H8F3NO2SSe",
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@@ -11517,9 +11517,9 @@
},
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C17H10N2O2SSe",
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@@ -11527,9 +11527,9 @@
},
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- "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",
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@@ -11537,9 +11537,9 @@
},
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C13H5F4NSSe",
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@@ -11547,9 +11547,9 @@
},
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C16H14N2O2SSe",
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@@ -11557,9 +11557,9 @@
},
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- "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",
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@@ -11567,9 +11567,9 @@
},
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C22H14FNSSe",
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@@ -11577,9 +11577,9 @@
},
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- "chemicalFormula": "C10H7S",
- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C24H24OSSe",
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@@ -11587,9 +11587,9 @@
},
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C18H12N2OSSe",
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@@ -11597,9 +11597,9 @@
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C17H11FO2SSe",
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@@ -11607,9 +11607,9 @@
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- "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",
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@@ -11617,9 +11617,9 @@
},
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- "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",
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@@ -11627,9 +11627,9 @@
},
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C12H6N2S2Se",
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@@ -11637,9 +11637,9 @@
},
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- "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",
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@@ -11647,9 +11647,9 @@
},
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- "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",
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@@ -11657,9 +11657,9 @@
},
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"key": "1:2:72",
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- "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",
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@@ -11667,9 +11667,9 @@
},
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"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",
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@@ -11677,9 +11677,9 @@
},
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"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",
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@@ -11687,9 +11687,9 @@
},
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"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",
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@@ -11697,9 +11697,9 @@
},
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"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",
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@@ -11707,9 +11707,9 @@
},
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"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",
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@@ -11717,9 +11717,9 @@
},
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"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",
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@@ -11727,9 +11727,9 @@
},
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"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",
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@@ -11737,9 +11737,9 @@
},
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"key": "1:2:80",
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- "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",
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@@ -11747,9 +11747,9 @@
},
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"key": "1:2:81",
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C14H10O2SSe",
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@@ -11757,9 +11757,9 @@
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C22H21FN2SSe",
+ "smiles": "Cc1nc2cc(-c3ccc(-c4cccs4)[se]3)c(F)cc2n1C1CCCCC1",
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@@ -11767,9 +11767,9 @@
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C26H19NSSe",
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@@ -11777,9 +11777,9 @@
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C20H21NO2SSe",
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@@ -11787,9 +11787,9 @@
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C20H19NO3SSe",
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@@ -11797,9 +11797,9 @@
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C18H16O3SSe",
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@@ -11807,9 +11807,9 @@
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
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+ "chemicalFormula": "C17H14SSe",
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@@ -11817,9 +11817,9 @@
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- "smiles": "C1=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 159.2,
+ "chemicalFormula": "C19H17NOSSe",
+ "smiles": "O=Cc1c(-c2ccc(-c3cccs3)[se]2)cccc1N1CCCC1",
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@@ -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,
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"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,
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"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,
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"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,
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"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,
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"SO_stdev": 0,
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@@ -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",
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"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,
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"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,
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"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,
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"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",
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@@ -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,
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@@ -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",
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"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",
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"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",
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"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,
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"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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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,
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@@ -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",
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"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",
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"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,
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@@ -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,
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -12187,9 +12187,9 @@
},
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"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",
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@@ -12207,9 +12207,9 @@
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+ "chemicalFormula": "C24H13N3O3S3",
+ "smiles": "O=[N+]([O-])c1cccc(-c2nc(-c3ccc(-c4cc5sc(-c6cccs6)cc5s4)cc3)no2)c1",
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@@ -12217,9 +12217,9 @@
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+ "chemicalFormula": "C34H20S3",
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+ "chemicalFormula": "C25H15NO2S3",
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@@ -12237,9 +12237,9 @@
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@@ -12247,9 +12247,9 @@
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@@ -12257,9 +12257,9 @@
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@@ -12277,9 +12277,9 @@
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@@ -12287,9 +12287,9 @@
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+ "chemicalFormula": "C30H18S3",
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@@ -12297,9 +12297,9 @@
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@@ -12307,9 +12307,9 @@
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+ "chemicalFormula": "C21H18F3NO3S4",
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@@ -12317,9 +12317,9 @@
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+ "chemicalFormula": "C18H11FO3S3",
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@@ -12327,9 +12327,9 @@
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+ "chemicalFormula": "C24H21NO3S3",
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+ "chemicalFormula": "C17H9FN2S3",
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+ "chemicalFormula": "C20H12S3",
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+ "chemicalFormula": "C16H11N3O2S3",
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@@ -12367,9 +12367,9 @@
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+ "chemicalFormula": "C20H16N2O2S3",
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+ "chemicalFormula": "C18H14N2S4",
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@@ -12407,9 +12407,9 @@
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@@ -12417,9 +12417,9 @@
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@@ -12427,9 +12427,9 @@
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@@ -12457,9 +12457,9 @@
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+ "chemicalFormula": "C17H8F4OS3",
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@@ -12467,9 +12467,9 @@
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+ "chemicalFormula": "C23H15FO2S3",
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@@ -12477,9 +12477,9 @@
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+ "chemicalFormula": "C19H15NO2S4",
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@@ -12487,9 +12487,9 @@
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@@ -12587,9 +12587,9 @@
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+ "chemicalFormula": "C26H24OS3",
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@@ -12597,9 +12597,9 @@
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+ "chemicalFormula": "C20H12N2OS3",
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@@ -12607,9 +12607,9 @@
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- "molecularWeight": 165.2,
+ "chemicalFormula": "C19H11FO2S3",
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@@ -12617,9 +12617,9 @@
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+ "chemicalFormula": "C21H21NO2S4",
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@@ -12627,9 +12627,9 @@
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- "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1",
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+ "chemicalFormula": "C23H12F3NO3S3",
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@@ -12637,9 +12637,9 @@
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+ "chemicalFormula": "C14H6N2S4",
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@@ -12647,9 +12647,9 @@
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- "smiles": "C1=CC=[C-]S1[C+]1=CC=[C-]S1",
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+ "chemicalFormula": "C23H23NO2S3",
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@@ -12657,9 +12657,9 @@
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+ "chemicalFormula": "C23H19NO2S3",
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@@ -12667,9 +12667,9 @@
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+ "chemicalFormula": "C21H13NO2S4",
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@@ -12677,9 +12677,9 @@
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+ "chemicalFormula": "C22H24S4",
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@@ -12687,9 +12687,9 @@
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@@ -12697,9 +12697,9 @@
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+ "chemicalFormula": "C19H17NO3S4",
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@@ -12707,9 +12707,9 @@
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+ "chemicalFormula": "C21H20S4",
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@@ -12717,9 +12717,9 @@
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@@ -12727,9 +12727,9 @@
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+ "chemicalFormula": "C13H9N3S3",
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@@ -12737,9 +12737,9 @@
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@@ -12747,9 +12747,9 @@
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+ "chemicalFormula": "C21H20N2O2S4",
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@@ -12757,9 +12757,9 @@
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+ "chemicalFormula": "C16H10O2S3",
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@@ -12767,9 +12767,9 @@
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@@ -12777,9 +12777,9 @@
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@@ -12787,9 +12787,9 @@
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@@ -12797,9 +12797,9 @@
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@@ -12807,9 +12807,9 @@
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+ "chemicalFormula": "C20H16O3S3",
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@@ -12817,9 +12817,9 @@
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@@ -12827,9 +12827,9 @@
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+ "chemicalFormula": "C21H17NOS3",
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@@ -12847,9 +12847,9 @@
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+ "chemicalFormula": "C20H16O3S3",
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@@ -12867,9 +12867,9 @@
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@@ -12877,9 +12877,9 @@
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- "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2CCCCCCCCCCCCC1=[C+]SC=C1",
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@@ -12977,9 +12977,9 @@
},
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@@ -12987,9 +12987,9 @@
},
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- "chemicalFormula": "C27H25NO4S",
- "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C",
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@@ -12997,9 +12997,9 @@
},
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@@ -13007,9 +13007,9 @@
},
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@@ -13017,9 +13017,9 @@
},
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@@ -13027,9 +13027,9 @@
},
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- "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2COC1=[C+]C=C(C2=CSC(C)=N2)C=C1",
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@@ -13037,9 +13037,9 @@
},
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- "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C",
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@@ -13047,9 +13047,9 @@
},
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@@ -13057,9 +13057,9 @@
},
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@@ -13067,9 +13067,9 @@
},
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- "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2",
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+ "chemicalFormula": "C21H13NS5",
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@@ -13077,9 +13077,9 @@
},
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- "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2",
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+ "chemicalFormula": "C32H24O2S3",
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@@ -13087,9 +13087,9 @@
},
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- "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2",
- "molecularWeight": 199.2,
+ "chemicalFormula": "C20H12N2OS3",
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@@ -13097,9 +13097,9 @@
},
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- "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2",
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+ "chemicalFormula": "C21H16O3S3",
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@@ -13107,9 +13107,9 @@
},
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- "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",
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@@ -13117,9 +13117,9 @@
},
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"key": "1:4:16",
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- "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2",
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+ "chemicalFormula": "C21H18S3",
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@@ -13127,9 +13127,9 @@
},
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"key": "1:4:17",
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- "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2",
- "molecularWeight": 199.2,
+ "chemicalFormula": "C26H15NO5S4",
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@@ -13137,9 +13137,9 @@
},
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"key": "1:4:18",
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- "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",
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@@ -13147,9 +13147,9 @@
},
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"key": "1:4:19",
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- "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",
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@@ -13157,9 +13157,9 @@
},
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"key": "1:4:20",
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- "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",
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@@ -13167,9 +13167,9 @@
},
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"key": "1:4:21",
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- "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2",
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+ "chemicalFormula": "C34H31FN4O2S3",
+ "smiles": "COc1cc2c(Nc3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)cc3F)ncnc2cc1OCC1CCN(C)CC1",
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@@ -13177,9 +13177,9 @@
},
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"key": "1:4:22",
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- "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2",
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+ "chemicalFormula": "C26H20N2O3S3",
+ "smiles": "COc1ccc(CNc2ccc([N+](=O)[O-])cc2-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1",
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@@ -13187,9 +13187,9 @@
},
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"key": "1:4:23",
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- "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",
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@@ -13197,9 +13197,9 @@
},
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"key": "1:4:24",
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- "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",
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@@ -13207,9 +13207,9 @@
},
"1:4:25": {
"key": "1:4:25",
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- "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",
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@@ -13217,9 +13217,9 @@
},
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"key": "1:4:26",
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- "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",
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@@ -13227,9 +13227,9 @@
},
"1:4:27": {
"key": "1:4:27",
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- "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",
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@@ -13237,9 +13237,9 @@
},
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"key": "1:4:28",
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- "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",
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@@ -13247,9 +13247,9 @@
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"key": "1:4:29",
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- "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2",
- "molecularWeight": 199.2,
+ "chemicalFormula": "C17H12S4",
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@@ -13257,9 +13257,9 @@
},
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"key": "1:4:30",
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- "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",
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@@ -13267,9 +13267,9 @@
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"key": "1:4:31",
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- "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2",
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+ "chemicalFormula": "C34H24N2S3",
+ "smiles": "c1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)c2)cc1",
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@@ -13277,9 +13277,9 @@
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"key": "1:4:32",
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- "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2",
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+ "chemicalFormula": "C21H14N2S3",
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@@ -13287,9 +13287,9 @@
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"key": "1:4:33",
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- "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",
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@@ -13297,9 +13297,9 @@
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"key": "1:4:34",
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- "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2",
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+ "chemicalFormula": "C32H20S3",
+ "smiles": "c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc(-c5cccs5)s4)s3)c3ccccc23)cc1",
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@@ -13307,9 +13307,9 @@
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- "smiles": "C1=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2",
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+ "chemicalFormula": "C24H16O2S4",
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@@ -13317,9 +13317,9 @@
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+ "chemicalFormula": "C21H19NO3S4",
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@@ -13717,9 +13717,9 @@
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@@ -13727,9 +13727,9 @@
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@@ -13737,9 +13737,9 @@
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@@ -13747,9 +13747,9 @@
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@@ -13757,9 +13757,9 @@
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+ "chemicalFormula": "C23H22N2O2S4",
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@@ -13767,9 +13767,9 @@
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+ "chemicalFormula": "C18H12O2S3",
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@@ -13777,9 +13777,9 @@
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@@ -13787,9 +13787,9 @@
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@@ -13797,9 +13797,9 @@
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+ "chemicalFormula": "C24H23NO2S3",
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@@ -13807,9 +13807,9 @@
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+ "chemicalFormula": "C24H21NO3S3",
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@@ -13817,9 +13817,9 @@
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+ "chemicalFormula": "C22H18O3S3",
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@@ -13827,9 +13827,9 @@
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+ "chemicalFormula": "C21H16S3",
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@@ -13837,9 +13837,9 @@
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+ "chemicalFormula": "C23H19NOS3",
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+ "chemicalFormula": "C22H18O3S3",
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+ "chemicalFormula": "C32H32S3",
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@@ -13877,9 +13877,9 @@
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@@ -13887,9 +13887,9 @@
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+ "chemicalFormula": "C26H17F3OS3",
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@@ -13917,9 +13917,9 @@
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+ "chemicalFormula": "C24H24N2O3S3",
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@@ -13937,9 +13937,9 @@
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@@ -13957,9 +13957,9 @@
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@@ -13967,9 +13967,9 @@
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@@ -13987,9 +13987,9 @@
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@@ -13997,9 +13997,9 @@
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@@ -14007,9 +14007,9 @@
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@@ -14077,9 +14077,9 @@
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- "smiles": "C1=CC=[C-]S1",
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@@ -14087,9 +14087,9 @@
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@@ -14097,9 +14097,9 @@
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C18H12N2OS",
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@@ -14107,9 +14107,9 @@
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- "smiles": "C1=CC=[C-]S1",
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@@ -14117,9 +14117,9 @@
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- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C22H19NO2S",
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@@ -14127,9 +14127,9 @@
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- "smiles": "C1=CC=[C-]S1",
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@@ -14137,9 +14137,9 @@
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C24H15NO5S2",
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@@ -14147,9 +14147,9 @@
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- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C25H25NO3S",
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@@ -14157,9 +14157,9 @@
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- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C18H18N2O2S3",
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@@ -14167,9 +14167,9 @@
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- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C23H22N2O3S",
+ "smiles": "O=C(NC1CCCCC1)c1ccc(-c2cccc(-c3cccs3)c2)c([N+](=O)[O-])c1",
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@@ -14177,9 +14177,9 @@
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- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C32H31FN4O2S",
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@@ -14187,9 +14187,9 @@
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"key": "1:5:22",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C24H20N2O3S",
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@@ -14197,9 +14197,9 @@
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"key": "1:5:23",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C21H17NO2S",
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@@ -14207,9 +14207,9 @@
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C23H16FNOS",
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@@ -14217,9 +14217,9 @@
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- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C21H17NOS2",
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@@ -14227,9 +14227,9 @@
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C24H15N3O3S",
+ "smiles": "O=[N+]([O-])c1cccc(-c2nc(-c3ccc(-c4cccc(-c5cccs5)c4)cc3)no2)c1",
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@@ -14237,9 +14237,9 @@
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"key": "1:5:27",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C34H22S",
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@@ -14247,9 +14247,9 @@
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C25H17NO2S",
+ "smiles": "Cc1cc(-c2cccc(-c3cccs3)c2)c2c(c1N)C(=O)c1ccccc1C2=O",
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@@ -14257,9 +14257,9 @@
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C15H12S2",
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@@ -14267,9 +14267,9 @@
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"key": "1:5:30",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C25H22O2S",
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@@ -14277,9 +14277,9 @@
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C32H24N2S",
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@@ -14287,9 +14287,9 @@
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- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C19H14N2S",
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@@ -14297,9 +14297,9 @@
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C24H25NO4S",
+ "smiles": "CC(C)(C)OC(=O)NC(Cc1ccc(-c2cccc(-c3cccs3)c2)cc1)C(=O)O",
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@@ -14307,9 +14307,9 @@
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- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C30H20S",
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@@ -14317,9 +14317,9 @@
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- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C22H16O2S2",
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@@ -14327,9 +14327,9 @@
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"key": "1:5:36",
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C21H20F3NO3S2",
+ "smiles": "CCN(CC)S(=O)(=O)c1ccc(OC(F)(F)F)cc1-c1cccc(-c2cccs2)c1",
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@@ -14337,9 +14337,9 @@
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"key": "1:5:37",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C18H13FO3S",
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@@ -14347,9 +14347,9 @@
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"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",
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@@ -14357,9 +14357,9 @@
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"key": "1:5:39",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C17H11FN2S",
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@@ -14367,9 +14367,9 @@
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"key": "1:5:40",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C20H14S",
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@@ -14377,9 +14377,9 @@
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"key": "1:5:41",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C16H13N3O2S",
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@@ -14387,9 +14387,9 @@
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@@ -14397,9 +14397,9 @@
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- "chemicalFormula": "C4H3S",
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+ "chemicalFormula": "C18H16N2S2",
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@@ -14407,9 +14407,9 @@
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@@ -14417,9 +14417,9 @@
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@@ -14427,9 +14427,9 @@
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- "chemicalFormula": "C4H3S",
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@@ -14447,9 +14447,9 @@
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- "chemicalFormula": "C4H3S",
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- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C21H22N2O2S2",
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@@ -14467,9 +14467,9 @@
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+ "chemicalFormula": "C23H17FO2S",
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@@ -14497,9 +14497,9 @@
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"key": "1:5:53",
- "chemicalFormula": "C4H3S",
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+ "chemicalFormula": "C19H17NO2S2",
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@@ -14507,9 +14507,9 @@
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"key": "1:5:54",
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C20H17N3OS",
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@@ -14517,9 +14517,9 @@
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"key": "1:5:55",
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+ "chemicalFormula": "C18H10F3NS",
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@@ -14527,9 +14527,9 @@
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- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C17H12N2S",
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@@ -14537,9 +14537,9 @@
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"key": "1:5:57",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C17H10F3NO2S",
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@@ -14547,9 +14547,9 @@
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"key": "1:5:58",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C19H12N2O2S",
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@@ -14557,9 +14557,9 @@
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"key": "1:5:59",
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C19H18O2S2",
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@@ -14567,9 +14567,9 @@
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"key": "1:5:60",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C15H7F4NS",
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@@ -14577,9 +14577,9 @@
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"key": "1:5:61",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C18H16N2O2S",
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@@ -14587,9 +14587,9 @@
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"key": "1:5:62",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C24H27N3O4S",
+ "smiles": "CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2cccc(-c3cccs3)c2)cn1",
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@@ -14597,9 +14597,9 @@
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"key": "1:5:63",
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C24H16FNS",
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@@ -14607,9 +14607,9 @@
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"key": "1:5:64",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C26H26OS",
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@@ -14617,9 +14617,9 @@
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- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C20H14N2OS",
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@@ -14627,9 +14627,9 @@
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- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C19H13FO2S",
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@@ -14637,9 +14637,9 @@
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"key": "1:5:67",
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C21H23NO2S2",
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@@ -14647,9 +14647,9 @@
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"key": "1:5:68",
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C23H14F3NO3S",
+ "smiles": "O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2cccc(-c3cccs3)c2)cc1",
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@@ -14657,9 +14657,9 @@
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- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C14H8N2S2",
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@@ -14667,9 +14667,9 @@
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"key": "1:5:70",
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C23H25NO2S",
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@@ -14677,9 +14677,9 @@
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- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C23H21NO2S",
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@@ -14687,9 +14687,9 @@
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C21H15NO2S2",
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@@ -14697,9 +14697,9 @@
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C22H26S2",
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@@ -14707,9 +14707,9 @@
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C28H29NO4S",
+ "smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(-c3cccc(-c4cccs4)c3)ccc1O2",
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@@ -14717,9 +14717,9 @@
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"key": "1:5:75",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C19H19NO3S2",
+ "smiles": "CCNS(=O)(=O)c1cc(-c2cccc(-c3cccs3)c2)ccc1OC",
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@@ -14727,9 +14727,9 @@
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- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C21H22S2",
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@@ -14737,9 +14737,9 @@
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"key": "1:5:77",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C29H24N2O3S",
+ "smiles": "Cc1noc(-c2ccc(-c3cccc(-c4cccs4)c3)cc2)c1NC(=O)OC(C)c1ccccc1",
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@@ -14747,9 +14747,9 @@
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"key": "1:5:78",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C13H11N3S",
+ "smiles": "Nc1cc(-c2cccc(-c3cccs3)c2)[nH]n1",
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@@ -14757,9 +14757,9 @@
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"key": "1:5:79",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C34H42S",
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@@ -14767,9 +14767,9 @@
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"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",
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@@ -14777,9 +14777,9 @@
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"key": "1:5:81",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C16H12O2S",
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@@ -14787,9 +14787,9 @@
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"key": "1:5:82",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C24H23FN2S",
+ "smiles": "Cc1nc2cc(-c3cccc(-c4cccs4)c3)c(F)cc2n1C1CCCCC1",
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@@ -14797,9 +14797,9 @@
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"key": "1:5:83",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C28H21NS",
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@@ -14807,9 +14807,9 @@
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"key": "1:5:84",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C22H23NO2S",
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@@ -14817,9 +14817,9 @@
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"key": "1:5:85",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C22H21NO3S",
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@@ -14827,9 +14827,9 @@
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- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C20H18O3S",
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@@ -14837,9 +14837,9 @@
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"key": "1:5:87",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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@@ -14847,9 +14847,9 @@
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"key": "1:5:88",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C21H19NOS",
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@@ -14857,9 +14857,9 @@
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"key": "1:5:89",
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@@ -14867,9 +14867,9 @@
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"key": "1:5:90",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C20H18O3S",
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@@ -14877,9 +14877,9 @@
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"key": "1:5:91",
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@@ -14887,9 +14887,9 @@
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- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C22H22O3S",
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@@ -14897,9 +14897,9 @@
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"key": "1:5:93",
- "chemicalFormula": "C4H3S",
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+ "chemicalFormula": "C23H17FOS",
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- "smiles": "C1=CC=[C-]S1",
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@@ -14917,9 +14917,9 @@
},
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"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",
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@@ -14927,9 +14927,9 @@
},
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"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",
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@@ -14937,9 +14937,9 @@
},
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"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-]",
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@@ -14947,9 +14947,9 @@
},
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"key": "1:5:98",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C17H13NOS",
+ "smiles": "NC(=O)c1ccc(-c2cccc(-c3cccs3)c2)cc1",
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@@ -14957,9 +14957,9 @@
},
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"key": "1:5:99",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C19H16O3S",
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@@ -14967,9 +14967,9 @@
},
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"key": "1:5:100",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C35H22OS",
+ "smiles": "c1cc(-c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2ccccc2-3)cc(-c2cccs2)c1",
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@@ -14977,9 +14977,9 @@
},
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- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C10H8S",
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@@ -14987,9 +14987,9 @@
},
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- "smiles": "C1=CC=[C-]S1CCCCCCCCCCCCC1=[C+]SC=C1",
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+ "chemicalFormula": "C20H20N2O3S",
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@@ -14997,9 +14997,9 @@
},
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"key": "1:6:2",
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- "smiles": "C1=CC=[C-]S1CC1=CC(N2CCN(CC2)C)=NC=[C+]1",
- "molecularWeight": 273.4,
+ "chemicalFormula": "C26H34S2",
+ "smiles": "CCCCCCCCCCCCc1ccsc1-c1ccc(-c2cccs2)cc1",
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@@ -15007,9 +15007,9 @@
},
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- "smiles": "C1=CC=[C-]S1CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C",
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+ "chemicalFormula": "C20H18FNOS",
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@@ -15017,9 +15017,9 @@
},
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"key": "1:6:4",
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- "smiles": "C1=CC=[C-]S1CCOC(C1=[C+]C2=CC=CC=C2N1)=O",
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@@ -15027,9 +15027,9 @@
},
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@@ -15037,9 +15037,9 @@
},
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+ "chemicalFormula": "C22H15NO3S",
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@@ -15047,9 +15047,9 @@
},
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- "smiles": "C1=CC=[C-]S1COC1=[C+]C=C(C2=CSC(C)=N2)C=C1",
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+ "chemicalFormula": "C21H23N3S",
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@@ -15057,9 +15057,9 @@
},
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- "smiles": "C1=CC=[C-]S1CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C",
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@@ -15067,9 +15067,9 @@
},
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@@ -15077,9 +15077,9 @@
},
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@@ -15087,9 +15087,9 @@
},
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"key": "1:6:11",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C19H13NS3",
+ "smiles": "S=c1[nH]c(-c2ccc(-c3ccc(-c4cccs4)cc3)cc2)cs1",
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@@ -15097,9 +15097,9 @@
},
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"key": "1:6:12",
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- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C30H24O2S",
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@@ -15107,9 +15107,9 @@
},
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"key": "1:6:13",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C18H12N2OS",
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@@ -15117,9 +15117,9 @@
},
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"key": "1:6:14",
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C19H16O3S",
+ "smiles": "COC(=O)c1ccc(OC)c(-c2ccc(-c3cccs3)cc2)c1",
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@@ -15127,9 +15127,9 @@
},
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"key": "1:6:15",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C22H19NO2S",
+ "smiles": "CCOC(=O)Cn1ccc2cc(-c3ccc(-c4cccs4)cc3)ccc21",
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@@ -15137,9 +15137,9 @@
},
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"key": "1:6:16",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C19H18S",
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@@ -15147,9 +15147,9 @@
},
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"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",
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@@ -15157,9 +15157,9 @@
},
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"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",
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@@ -15167,9 +15167,9 @@
},
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"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",
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@@ -15177,9 +15177,9 @@
},
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"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",
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@@ -15187,9 +15187,9 @@
},
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"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",
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@@ -15197,9 +15197,9 @@
},
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"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",
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@@ -15207,9 +15207,9 @@
},
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"key": "1:6:23",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C21H17NO2S",
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@@ -15217,9 +15217,9 @@
},
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"key": "1:6:24",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C23H16FNOS",
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@@ -15227,9 +15227,9 @@
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"key": "1:6:25",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C21H17NOS2",
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@@ -15237,9 +15237,9 @@
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"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",
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@@ -15247,9 +15247,9 @@
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"key": "1:6:27",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C34H22S",
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@@ -15257,9 +15257,9 @@
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"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",
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@@ -15267,9 +15267,9 @@
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"key": "1:6:29",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C15H12S2",
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@@ -15277,9 +15277,9 @@
},
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"key": "1:6:30",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C25H22O2S",
+ "smiles": "c1ccc(COCCOc2ccccc2-c2ccc(-c3cccs3)cc2)cc1",
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@@ -15287,9 +15287,9 @@
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"key": "1:6:31",
- "chemicalFormula": "C4H3S",
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+ "chemicalFormula": "C32H24N2S",
+ "smiles": "c1ccc(C(c2ccccc2)(c2ccccc2)n2cnc(-c3ccc(-c4cccs4)cc3)c2)cc1",
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@@ -15297,9 +15297,9 @@
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"key": "1:6:32",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C19H14N2S",
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@@ -15307,9 +15307,9 @@
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C24H25NO4S",
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@@ -15327,9 +15327,9 @@
},
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- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C22H16O2S2",
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@@ -15337,9 +15337,9 @@
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C21H20F3NO3S2",
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@@ -15347,9 +15347,9 @@
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- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C18H13FO3S",
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@@ -15357,9 +15357,9 @@
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C24H23NO3S",
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@@ -15367,9 +15367,9 @@
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- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C17H11FN2S",
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@@ -15377,9 +15377,9 @@
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- "smiles": "C1=CC=[C-]S1",
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@@ -15387,9 +15387,9 @@
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- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C16H13N3O2S",
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@@ -15397,9 +15397,9 @@
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C20H18N2O2S",
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@@ -15407,9 +15407,9 @@
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C18H16N2S2",
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@@ -15417,9 +15417,9 @@
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C16H12N4S",
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@@ -15427,9 +15427,9 @@
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- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C24H16S",
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@@ -15437,9 +15437,9 @@
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"key": "1:6:46",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C34H26SSi",
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@@ -15447,9 +15447,9 @@
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"key": "1:6:47",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C14H10OS",
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@@ -15457,9 +15457,9 @@
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- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C15H13N3S",
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@@ -15467,9 +15467,9 @@
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"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",
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@@ -15477,9 +15477,9 @@
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C15H13N3S",
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@@ -15487,9 +15487,9 @@
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C17H10F4OS",
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"key": "1:6:52",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C23H17FO2S",
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@@ -15507,9 +15507,9 @@
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"key": "1:6:53",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C19H17NO2S2",
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@@ -15517,9 +15517,9 @@
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C20H17N3OS",
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@@ -15527,9 +15527,9 @@
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- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C18H10F3NS",
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@@ -15537,9 +15537,9 @@
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+ "chemicalFormula": "C17H12N2S",
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- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C17H10F3NO2S",
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@@ -15557,9 +15557,9 @@
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"key": "1:6:58",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C19H12N2O2S",
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@@ -15567,9 +15567,9 @@
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"key": "1:6:59",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C19H18O2S2",
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@@ -15577,9 +15577,9 @@
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"key": "1:6:60",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C15H7F4NS",
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@@ -15587,9 +15587,9 @@
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"key": "1:6:61",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C18H16N2O2S",
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@@ -15597,9 +15597,9 @@
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"key": "1:6:62",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C24H27N3O4S",
+ "smiles": "CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2ccc(-c3cccs3)cc2)cn1",
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@@ -15607,9 +15607,9 @@
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"key": "1:6:63",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C24H16FNS",
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@@ -15617,9 +15617,9 @@
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"key": "1:6:64",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C26H26OS",
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@@ -15627,9 +15627,9 @@
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- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C20H14N2OS",
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"key": "1:6:66",
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- "smiles": "C1=CC=[C-]S1",
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@@ -15647,9 +15647,9 @@
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- "smiles": "C1=CC=[C-]S1",
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@@ -15657,9 +15657,9 @@
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"key": "1:6:68",
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@@ -15667,9 +15667,9 @@
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"key": "1:6:69",
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"key": "1:6:70",
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- "smiles": "C1=CC=[C-]S1",
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- "smiles": "C1=CC=[C-]S1",
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@@ -15747,9 +15747,9 @@
},
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"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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -15787,9 +15787,9 @@
},
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"key": "1:6:81",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C16H12O2S",
+ "smiles": "Oc1ccc(O)c(-c2ccc(-c3cccs3)cc2)c1",
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@@ -15797,9 +15797,9 @@
},
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"key": "1:6:82",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C24H23FN2S",
+ "smiles": "Cc1nc2cc(-c3ccc(-c4cccs4)cc3)c(F)cc2n1C1CCCCC1",
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@@ -15807,9 +15807,9 @@
},
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"key": "1:6:83",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C28H21NS",
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@@ -15817,9 +15817,9 @@
},
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"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",
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@@ -15827,9 +15827,9 @@
},
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"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",
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@@ -15837,9 +15837,9 @@
},
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"key": "1:6:86",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C20H18O3S",
+ "smiles": "CCOC(=O)COc1ccccc1-c1ccc(-c2cccs2)cc1",
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@@ -15847,9 +15847,9 @@
},
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"key": "1:6:87",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C19H16S",
+ "smiles": "C=CCc1ccc(-c2ccc(-c3cccs3)cc2)cc1",
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@@ -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",
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@@ -15867,9 +15867,9 @@
},
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"key": "1:6:89",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C25H30S",
+ "smiles": "CCCCCCCCCc1ccc(-c2ccc(-c3cccs3)cc2)cc1",
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@@ -15877,9 +15877,9 @@
},
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"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",
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@@ -15887,9 +15887,9 @@
},
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"key": "1:6:91",
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- "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",
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@@ -15897,9 +15897,9 @@
},
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"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",
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@@ -15907,9 +15907,9 @@
},
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"key": "1:6:93",
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- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C23H17FOS",
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@@ -15917,9 +15917,9 @@
},
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"key": "1:6:94",
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- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C23H26N2O4S2",
+ "smiles": "CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(-c2ccc(-c3cccs3)cc2)cc1",
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@@ -15927,9 +15927,9 @@
},
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"key": "1:6:95",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C24H17F3OS",
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@@ -15937,9 +15937,9 @@
},
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"key": "1:6:96",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C24H14O2S",
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@@ -15947,9 +15947,9 @@
},
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"key": "1:6:97",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C22H24N2O3S",
+ "smiles": "CCCNc1cc(OCCC)c(-c2ccc(-c3cccs3)cc2)cc1[N+](=O)[O-]",
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@@ -15957,9 +15957,9 @@
},
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"key": "1:6:98",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C17H13NOS",
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@@ -15967,9 +15967,9 @@
},
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"key": "1:6:99",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C19H16O3S",
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@@ -15977,9 +15977,9 @@
},
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"key": "1:6:100",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C35H22OS",
+ "smiles": "c1csc(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5Oc5ccccc53)c3ccccc3-4)cc2)c1",
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@@ -15987,9 +15987,9 @@
},
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- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C12H8OS",
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@@ -15997,9 +15997,9 @@
},
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- "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",
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@@ -16007,9 +16007,9 @@
},
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- "smiles": "C1=CC=[C-]S1CC1=CC(N2CCN(CC2)C)=NC=[C+]1",
- "molecularWeight": 273.4,
+ "chemicalFormula": "C28H34OS2",
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@@ -16017,9 +16017,9 @@
},
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- "chemicalFormula": "C19H21NO3S",
- "smiles": "C1=CC=[C-]S1CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C",
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+ "chemicalFormula": "C22H18FNO2S",
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@@ -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",
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@@ -16037,9 +16037,9 @@
},
"1:7:5": {
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@@ -16047,9 +16047,9 @@
},
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@@ -16057,9 +16057,9 @@
},
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- "smiles": "C1=CC=[C-]S1COC1=[C+]C=C(C2=CSC(C)=N2)C=C1",
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@@ -16067,9 +16067,9 @@
},
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- "smiles": "C1=CC=[C-]S1CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C",
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@@ -16077,9 +16077,9 @@
},
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@@ -16087,9 +16087,9 @@
},
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@@ -16097,9 +16097,9 @@
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"key": "1:7:11",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C21H13NOS3",
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@@ -16107,9 +16107,9 @@
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"key": "1:7:12",
- "chemicalFormula": "C4H3S",
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+ "chemicalFormula": "C32H24O3S",
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@@ -16117,9 +16117,9 @@
},
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"key": "1:7:13",
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+ "chemicalFormula": "C20H12N2O2S",
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@@ -16127,9 +16127,9 @@
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"key": "1:7:14",
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+ "chemicalFormula": "C21H16O4S",
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"key": "1:7:15",
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+ "chemicalFormula": "C24H19NO3S",
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@@ -16147,9 +16147,9 @@
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+ "chemicalFormula": "C21H18OS",
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@@ -16157,9 +16157,9 @@
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"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",
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@@ -16167,9 +16167,9 @@
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"key": "1:7:18",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C27H25NO4S",
+ "smiles": "CC(C)(C)OC(=O)CN1C(=O)CCc2cc(-c3cc4cc(-c5cccs5)ccc4o3)ccc21",
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@@ -16177,9 +16177,9 @@
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"key": "1:7:19",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C20H18N2O3S3",
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@@ -16187,9 +16187,9 @@
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"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",
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@@ -16197,9 +16197,9 @@
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"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",
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@@ -16207,9 +16207,9 @@
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"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",
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@@ -16217,9 +16217,9 @@
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"key": "1:7:23",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C23H17NO3S",
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@@ -16227,9 +16227,9 @@
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"key": "1:7:24",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C25H16FNO2S",
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@@ -16237,9 +16237,9 @@
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"key": "1:7:25",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C23H17NO2S2",
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@@ -16247,9 +16247,9 @@
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"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",
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@@ -16257,9 +16257,9 @@
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"key": "1:7:27",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C36H22OS",
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@@ -16267,9 +16267,9 @@
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"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",
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@@ -16277,9 +16277,9 @@
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"key": "1:7:29",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C17H12OS2",
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@@ -16287,9 +16287,9 @@
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"key": "1:7:30",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C27H22O3S",
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@@ -16297,9 +16297,9 @@
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"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",
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@@ -16307,9 +16307,9 @@
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"key": "1:7:32",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C21H14N2OS",
+ "smiles": "Nc1ccc2cccc(-c3cc4cc(-c5cccs5)ccc4o3)c2n1",
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@@ -16317,9 +16317,9 @@
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"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",
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@@ -16327,9 +16327,9 @@
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"key": "1:7:34",
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C32H20OS",
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@@ -16337,9 +16337,9 @@
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- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C24H16O3S2",
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@@ -16347,9 +16347,9 @@
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"key": "1:7:36",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C23H20F3NO4S2",
+ "smiles": "CCN(CC)S(=O)(=O)c1ccc(OC(F)(F)F)cc1-c1cc2cc(-c3cccs3)ccc2o1",
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@@ -16357,9 +16357,9 @@
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"key": "1:7:37",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C20H13FO4S",
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@@ -16367,9 +16367,9 @@
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"key": "1:7:38",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C26H23NO4S",
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@@ -16377,9 +16377,9 @@
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"key": "1:7:39",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C19H11FN2OS",
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@@ -16387,9 +16387,9 @@
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"key": "1:7:40",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C22H14OS",
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@@ -16397,9 +16397,9 @@
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"key": "1:7:41",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C18H13N3O3S",
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@@ -16407,9 +16407,9 @@
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"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",
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@@ -16417,9 +16417,9 @@
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"key": "1:7:43",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C20H16N2OS2",
+ "smiles": "CNC(=S)Nc1ccccc1-c1cc2cc(-c3cccs3)ccc2o1",
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@@ -16427,9 +16427,9 @@
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"key": "1:7:44",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C18H12N4OS",
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@@ -16437,9 +16437,9 @@
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"key": "1:7:45",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C26H16OS",
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@@ -16447,9 +16447,9 @@
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"key": "1:7:46",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C36H26OSSi",
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@@ -16457,9 +16457,9 @@
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"key": "1:7:47",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C16H10O2S",
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@@ -16467,9 +16467,9 @@
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"key": "1:7:48",
- "chemicalFormula": "C4H3S",
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@@ -16477,9 +16477,9 @@
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"key": "1:7:49",
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@@ -16487,9 +16487,9 @@
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- "chemicalFormula": "C4H3S",
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+ "chemicalFormula": "C17H13N3OS",
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- "chemicalFormula": "C4H3S",
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- "chemicalFormula": "C4H3S",
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@@ -16517,9 +16517,9 @@
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"key": "1:7:53",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C21H17NO3S2",
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@@ -16527,9 +16527,9 @@
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- "chemicalFormula": "C4H3S",
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+ "chemicalFormula": "C22H17N3O2S",
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@@ -16547,9 +16547,9 @@
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- "chemicalFormula": "C4H3S",
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@@ -16557,9 +16557,9 @@
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@@ -16567,9 +16567,9 @@
},
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"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",
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@@ -16577,9 +16577,9 @@
},
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"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",
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@@ -16587,9 +16587,9 @@
},
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"key": "1:7:60",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C17H7F4NOS",
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@@ -16597,9 +16597,9 @@
},
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"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",
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@@ -16607,9 +16607,9 @@
},
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"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",
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@@ -16617,9 +16617,9 @@
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"key": "1:7:63",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C26H16FNOS",
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@@ -16627,9 +16627,9 @@
},
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"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",
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@@ -16637,9 +16637,9 @@
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"key": "1:7:65",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C22H14N2O2S",
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@@ -16647,9 +16647,9 @@
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"key": "1:7:66",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C21H13FO3S",
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@@ -16657,9 +16657,9 @@
},
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"key": "1:7:67",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C23H23NO3S2",
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@@ -16667,9 +16667,9 @@
},
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"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",
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@@ -16677,9 +16677,9 @@
},
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"key": "1:7:69",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C16H8N2OS2",
+ "smiles": "N#Cc1csc(-c2cc3cc(-c4cccs4)ccc3o2)n1",
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@@ -16687,9 +16687,9 @@
},
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"key": "1:7:70",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C25H25NO3S",
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@@ -16697,9 +16697,9 @@
},
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"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",
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@@ -16707,9 +16707,9 @@
},
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"key": "1:7:72",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C23H15NO3S2",
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@@ -16717,9 +16717,9 @@
},
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"key": "1:7:73",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C24H26OS2",
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@@ -16727,9 +16727,9 @@
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"key": "1:7:74",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C30H29NO5S",
+ "smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(-c3cc4cc(-c5cccs5)ccc4o3)ccc1O2",
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@@ -16737,9 +16737,9 @@
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"key": "1:7:75",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C21H19NO4S2",
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@@ -16747,9 +16747,9 @@
},
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"key": "1:7:76",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C23H22OS2",
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@@ -16757,9 +16757,9 @@
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"key": "1:7:77",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C31H24N2O4S",
+ "smiles": "Cc1noc(-c2ccc(-c3cc4cc(-c5cccs5)ccc4o3)cc2)c1NC(=O)OC(C)c1ccccc1",
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@@ -16767,9 +16767,9 @@
},
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"key": "1:7:78",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C15H11N3OS",
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@@ -16777,9 +16777,9 @@
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"key": "1:7:79",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C36H42OS",
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@@ -16787,9 +16787,9 @@
},
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"key": "1:7:80",
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- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C23H22N2O3S2",
+ "smiles": "CC(C)(C)OC(=O)N1CCc2nc(-c3cc4cc(-c5cccs5)ccc4o3)sc2C1",
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@@ -16797,9 +16797,9 @@
},
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"key": "1:7:81",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C18H12O3S",
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@@ -16807,9 +16807,9 @@
},
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"key": "1:7:82",
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C26H23FN2OS",
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@@ -16817,9 +16817,9 @@
},
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"key": "1:7:83",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C30H21NOS",
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@@ -16827,9 +16827,9 @@
},
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"key": "1:7:84",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C24H23NO3S",
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@@ -16837,9 +16837,9 @@
},
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"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",
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@@ -16847,9 +16847,9 @@
},
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"key": "1:7:86",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C22H18O4S",
+ "smiles": "CCOC(=O)COc1ccccc1-c1cc2cc(-c3cccs3)ccc2o1",
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@@ -16857,9 +16857,9 @@
},
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"key": "1:7:87",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C21H16OS",
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@@ -16867,9 +16867,9 @@
},
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"key": "1:7:88",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
- "molecularWeight": 83.1,
+ "chemicalFormula": "C23H19NO2S",
+ "smiles": "O=Cc1c(-c2cc3cc(-c4cccs4)ccc3o2)cccc1N1CCCC1",
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@@ -16877,9 +16877,9 @@
},
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"key": "1:7:89",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C27H30OS",
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@@ -16887,9 +16887,9 @@
},
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"key": "1:7:90",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C22H18O4S",
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@@ -16897,9 +16897,9 @@
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"key": "1:7:91",
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C32H32OS",
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@@ -16907,9 +16907,9 @@
},
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"key": "1:7:92",
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C24H22O4S",
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@@ -16917,9 +16917,9 @@
},
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"key": "1:7:93",
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C25H17FO2S",
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@@ -16927,9 +16927,9 @@
},
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"key": "1:7:94",
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- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C25H26N2O5S2",
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@@ -16937,9 +16937,9 @@
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"key": "1:7:95",
- "chemicalFormula": "C4H3S",
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+ "chemicalFormula": "C26H17F3O2S",
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@@ -16947,9 +16947,9 @@
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"key": "1:7:96",
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+ "chemicalFormula": "C26H14O3S",
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@@ -16957,9 +16957,9 @@
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"key": "1:7:97",
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+ "chemicalFormula": "C24H24N2O4S",
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@@ -16967,9 +16967,9 @@
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@@ -16977,9 +16977,9 @@
},
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"key": "1:7:99",
- "chemicalFormula": "C4H3S",
- "smiles": "C1=CC=[C-]S1",
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+ "chemicalFormula": "C21H16O4S",
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@@ -16987,9 +16987,9 @@
},
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"key": "1:7:100",
- "chemicalFormula": "C4H3S",
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+ "chemicalFormula": "C37H22O2S",
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@@ -16997,9 +16997,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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},
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@@ -17017,9 +17017,9 @@
},
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@@ -17027,9 +17027,9 @@
},
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@@ -17037,9 +17037,9 @@
},
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@@ -17047,9 +17047,9 @@
},
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@@ -17057,9 +17057,9 @@
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@@ -17067,9 +17067,9 @@
},
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@@ -17077,9 +17077,9 @@
},
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@@ -17087,9 +17087,9 @@
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@@ -17097,9 +17097,9 @@
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@@ -17107,9 +17107,9 @@
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@@ -17117,9 +17117,9 @@
},
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+ "chemicalFormula": "C28H22O2S2",
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@@ -17127,9 +17127,9 @@
},
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+ "chemicalFormula": "C16H10N2OS2",
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},
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+ "chemicalFormula": "C17H14O3S2",
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@@ -17147,9 +17147,9 @@
},
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+ "chemicalFormula": "C20H17NO2S2",
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@@ -17157,9 +17157,9 @@
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@@ -17167,9 +17167,9 @@
},
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},
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+ "chemicalFormula": "C23H23NO3S2",
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@@ -17187,9 +17187,9 @@
},
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@@ -17197,9 +17197,9 @@
},
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@@ -17207,9 +17207,9 @@
},
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+ "chemicalFormula": "C30H29FN4O2S2",
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@@ -17217,9 +17217,9 @@
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+ "chemicalFormula": "C22H18N2O3S2",
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@@ -17227,9 +17227,9 @@
},
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+ "chemicalFormula": "C19H15NO2S2",
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@@ -17237,9 +17237,9 @@
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@@ -17247,9 +17247,9 @@
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@@ -17257,9 +17257,9 @@
},
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@@ -17267,9 +17267,9 @@
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@@ -17277,9 +17277,9 @@
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@@ -17287,9 +17287,9 @@
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@@ -17787,9 +17787,9 @@
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@@ -18027,9 +18027,9 @@
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@@ -18037,9 +18037,9 @@
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@@ -18047,9 +18047,9 @@
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@@ -18067,9 +18067,9 @@
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@@ -18097,9 +18097,9 @@
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@@ -18107,9 +18107,9 @@
},
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@@ -18117,9 +18117,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C21H13NS5",
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@@ -18127,9 +18127,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C32H24O2S3",
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@@ -18137,9 +18137,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C20H12N2OS3",
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@@ -18147,9 +18147,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C21H16O3S3",
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@@ -18157,9 +18157,9 @@
},
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- "chemicalFormula": "C14H9S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C24H19NO2S3",
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@@ -18167,9 +18167,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C21H18S3",
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@@ -18177,9 +18177,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C26H15NO5S4",
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@@ -18187,9 +18187,9 @@
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- "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",
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@@ -18197,9 +18197,9 @@
},
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"key": "2:1:19",
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- "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",
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@@ -18207,9 +18207,9 @@
},
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- "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",
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@@ -18217,9 +18217,9 @@
},
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- "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",
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@@ -18227,9 +18227,9 @@
},
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"key": "2:1:22",
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- "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",
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@@ -18237,9 +18237,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C23H17NO2S3",
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@@ -18247,9 +18247,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C25H16FNOS3",
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@@ -18257,9 +18257,9 @@
},
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"key": "2:1:25",
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C23H17NOS4",
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@@ -18267,9 +18267,9 @@
},
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- "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",
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@@ -18277,9 +18277,9 @@
},
"2:1:27": {
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- "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",
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@@ -18287,9 +18287,9 @@
},
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- "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",
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@@ -18297,9 +18297,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C17H12S4",
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@@ -18307,9 +18307,9 @@
},
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- "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",
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@@ -18317,9 +18317,9 @@
},
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- "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",
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@@ -18327,9 +18327,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C21H14N2S3",
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@@ -18337,9 +18337,9 @@
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- "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",
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@@ -18347,9 +18347,9 @@
},
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"key": "2:1:34",
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- "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",
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@@ -18357,9 +18357,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C24H16O2S4",
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@@ -18367,9 +18367,9 @@
},
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- "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",
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@@ -18377,9 +18377,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C20H13FO3S3",
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@@ -18387,9 +18387,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
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@@ -18397,9 +18397,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C19H11FN2S3",
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@@ -18407,9 +18407,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
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@@ -18417,9 +18417,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C18H13N3O2S3",
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@@ -18427,9 +18427,9 @@
},
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- "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",
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@@ -18437,9 +18437,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
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+ "chemicalFormula": "C20H16N2S4",
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@@ -18447,9 +18447,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
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@@ -18467,9 +18467,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
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@@ -18607,9 +18607,9 @@
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@@ -18647,9 +18647,9 @@
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@@ -18677,9 +18677,9 @@
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@@ -18687,9 +18687,9 @@
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+ "smiles": "O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)cc1",
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@@ -18697,9 +18697,9 @@
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@@ -18707,9 +18707,9 @@
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@@ -18717,9 +18717,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
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@@ -18817,9 +18817,9 @@
},
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"key": "2:1:81",
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C18H12O2S3",
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"T80_mean": 26.99416387,
@@ -18827,9 +18827,9 @@
},
"2:1:82": {
"key": "2:1:82",
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- "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",
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@@ -18837,9 +18837,9 @@
},
"2:1:83": {
"key": "2:1:83",
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C30H21NS3",
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@@ -18847,9 +18847,9 @@
},
"2:1:84": {
"key": "2:1:84",
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C24H23NO2S3",
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@@ -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",
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@@ -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",
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"T80_mean": 40.75882876,
@@ -18877,9 +18877,9 @@
},
"2:1:87": {
"key": "2:1:87",
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C21H16S3",
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@@ -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",
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"T80_mean": 23.18176768,
@@ -18897,9 +18897,9 @@
},
"2:1:89": {
"key": "2:1:89",
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C27H30S3",
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@@ -18907,9 +18907,9 @@
},
"2:1:90": {
"key": "2:1:90",
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C22H18O3S3",
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@@ -18917,9 +18917,9 @@
},
"2:1:91": {
"key": "2:1:91",
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- "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",
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@@ -18927,9 +18927,9 @@
},
"2:1:92": {
"key": "2:1:92",
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- "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",
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@@ -18937,9 +18937,9 @@
},
"2:1:93": {
"key": "2:1:93",
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C25H17FOS3",
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@@ -18947,9 +18947,9 @@
},
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"key": "2:1:94",
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- "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",
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@@ -18957,9 +18957,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C26H17F3OS3",
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@@ -18967,9 +18967,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C26H14O2S3",
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@@ -18977,9 +18977,9 @@
},
"2:1:97": {
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- "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-]",
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@@ -18987,9 +18987,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C19H13NOS3",
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@@ -18997,9 +18997,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=C[C-]=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C21H16O3S3",
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@@ -19007,9 +19007,9 @@
},
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- "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",
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@@ -19017,9 +19017,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C12H8S2Se",
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"T80_mean": 19.87046344082,
@@ -19027,9 +19027,9 @@
},
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+ "chemicalFormula": "C22H20N2O3S2Se",
+ "smiles": "CC(C)COc1cc(N)c([N+](=O)[O-])cc1-c1ccc(-c2ccc(-c3cccs3)s2)[se]1",
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@@ -19037,9 +19037,9 @@
},
"2:2:2": {
"key": "2:2:2",
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1CC1=CC(N2CCN(CC2)C)=NC=[C+]1",
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@@ -19047,9 +19047,9 @@
},
"2:2:3": {
"key": "2:2:3",
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C",
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+ "chemicalFormula": "C22H18FNOS2Se",
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@@ -19057,9 +19057,9 @@
},
"2:2:4": {
"key": "2:2:4",
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1CCOC(C1=[C+]C2=CC=CC=C2N1)=O",
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@@ -19067,9 +19067,9 @@
},
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+ "chemicalFormula": "C17H15N3O2S3Se",
+ "smiles": "CN(C)S(=O)(=O)n1cnc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)c1",
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@@ -19077,9 +19077,9 @@
},
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"key": "2:2:6",
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+ "smiles": "O=[N+]([O-])c1ccc(Oc2ccccc2-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)cc1",
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@@ -19087,9 +19087,9 @@
},
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@@ -19097,9 +19097,9 @@
},
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@@ -19107,9 +19107,9 @@
},
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+ "smiles": "Cc1ccc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)cc1Cc1ccc(-c2ccc(F)cc2)s1",
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@@ -19117,9 +19117,9 @@
},
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"key": "2:2:10",
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+ "smiles": "O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-c1ccc(-c2ccc(-c3cccs3)s2)[se]1",
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@@ -19127,9 +19127,9 @@
},
"2:2:11": {
"key": "2:2:11",
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1",
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+ "chemicalFormula": "C21H13NS4Se",
+ "smiles": "S=c1[nH]c(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)[se]3)cc2)cs1",
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@@ -19137,9 +19137,9 @@
},
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"key": "2:2:12",
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- "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",
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@@ -19147,9 +19147,9 @@
},
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"key": "2:2:13",
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- "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",
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@@ -19157,9 +19157,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1",
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+ "chemicalFormula": "C21H16O3S2Se",
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@@ -19167,9 +19167,9 @@
},
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"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,
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@@ -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",
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@@ -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",
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@@ -19197,9 +19197,9 @@
},
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"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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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"SO_stdev": 0,
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@@ -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",
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@@ -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",
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"SO_stdev": 0,
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@@ -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",
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"SO_stdev": 0,
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -19347,9 +19347,9 @@
},
"2:2:33": {
"key": "2:2:33",
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- "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",
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@@ -19357,9 +19357,9 @@
},
"2:2:34": {
"key": "2:2:34",
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- "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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -19447,9 +19447,9 @@
},
"2:2:43": {
"key": "2:2:43",
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- "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",
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@@ -19457,9 +19457,9 @@
},
"2:2:44": {
"key": "2:2:44",
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- "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",
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@@ -19467,9 +19467,9 @@
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"2:2:45": {
"key": "2:2:45",
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- "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",
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@@ -19477,9 +19477,9 @@
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"key": "2:2:46",
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- "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",
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@@ -19487,9 +19487,9 @@
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"key": "2:2:47",
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- "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",
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@@ -19497,9 +19497,9 @@
},
"2:2:48": {
"key": "2:2:48",
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- "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",
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@@ -19507,9 +19507,9 @@
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"2:2:49": {
"key": "2:2:49",
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- "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",
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@@ -19517,9 +19517,9 @@
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"key": "2:2:50",
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1",
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@@ -19527,9 +19527,9 @@
},
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+ "chemicalFormula": "C19H10F4OS2Se",
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@@ -19537,9 +19537,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C25H17FO2S2Se",
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@@ -19547,9 +19547,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C21H17NO2S3Se",
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@@ -19557,9 +19557,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C22H17N3OS2Se",
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@@ -19567,9 +19567,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1",
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+ "chemicalFormula": "C20H10F3NS2Se",
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@@ -19577,9 +19577,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1",
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+ "chemicalFormula": "C19H12N2S2Se",
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@@ -19587,9 +19587,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1",
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+ "chemicalFormula": "C19H10F3NO2S2Se",
+ "smiles": "O=[N+]([O-])c1cc(-c2ccc(-c3ccc(-c4cccs4)s3)[se]2)cc(C(F)(F)F)c1",
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},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C21H12N2O2S2Se",
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@@ -19607,9 +19607,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C21H18O2S3Se",
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1",
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+ "chemicalFormula": "C17H7F4NS2Se",
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@@ -19627,9 +19627,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C20H16N2O2S2Se",
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1",
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+ "chemicalFormula": "C26H27N3O4S2Se",
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@@ -19647,9 +19647,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C26H16FNS2Se",
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@@ -19657,9 +19657,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1",
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+ "chemicalFormula": "C28H26OS2Se",
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@@ -19667,9 +19667,9 @@
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+ "chemicalFormula": "C22H14N2OS2Se",
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@@ -19677,9 +19677,9 @@
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+ "chemicalFormula": "C21H13FO2S2Se",
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@@ -19687,9 +19687,9 @@
},
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+ "chemicalFormula": "C23H23NO2S3Se",
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1",
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@@ -19707,9 +19707,9 @@
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- "molecularWeight": 241.4,
+ "chemicalFormula": "C16H8N2S3Se",
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@@ -19717,9 +19717,9 @@
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+ "chemicalFormula": "C25H25NO2S2Se",
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1",
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+ "chemicalFormula": "C25H21NO2S2Se",
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@@ -19737,9 +19737,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1",
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+ "chemicalFormula": "C23H15NO2S3Se",
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@@ -19747,9 +19747,9 @@
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+ "chemicalFormula": "C24H26S3Se",
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@@ -19757,9 +19757,9 @@
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+ "chemicalFormula": "C30H29NO4S2Se",
+ "smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(-c3ccc(-c4ccc(-c5cccs5)s4)[se]3)ccc1O2",
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@@ -19767,9 +19767,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C21H19NO3S3Se",
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@@ -19777,9 +19777,9 @@
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+ "chemicalFormula": "C23H22S3Se",
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@@ -19787,9 +19787,9 @@
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+ "smiles": "Cc1noc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)[se]3)cc2)c1NC(=O)OC(C)c1ccccc1",
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@@ -19797,9 +19797,9 @@
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@@ -19807,9 +19807,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1",
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@@ -19817,9 +19817,9 @@
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+ "smiles": "CC(C)(C)OC(=O)N1CCc2nc(-c3ccc(-c4ccc(-c5cccs5)s4)[se]3)sc2C1",
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@@ -19827,9 +19827,9 @@
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+ "chemicalFormula": "C18H12O2S2Se",
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@@ -19837,9 +19837,9 @@
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+ "chemicalFormula": "C26H23FN2S2Se",
+ "smiles": "Cc1nc2cc(-c3ccc(-c4ccc(-c5cccs5)s4)[se]3)c(F)cc2n1C1CCCCC1",
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@@ -19847,9 +19847,9 @@
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@@ -19857,9 +19857,9 @@
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+ "chemicalFormula": "C24H23NO2S2Se",
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@@ -19867,9 +19867,9 @@
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+ "chemicalFormula": "C24H21NO3S2Se",
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@@ -19877,9 +19877,9 @@
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+ "chemicalFormula": "C22H18O3S2Se",
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@@ -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,
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@@ -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,
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"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",
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@@ -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,
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -19957,9 +19957,9 @@
},
"2:2:94": {
"key": "2:2:94",
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- "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",
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@@ -19967,9 +19967,9 @@
},
"2:2:95": {
"key": "2:2:95",
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- "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",
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@@ -19977,9 +19977,9 @@
},
"2:2:96": {
"key": "2:2:96",
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- "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",
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@@ -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-]",
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@@ -19997,9 +19997,9 @@
},
"2:2:98": {
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1=[C+]C=[C-]C=C1",
- "molecularWeight": 241.4,
+ "chemicalFormula": "C19H13NOS2Se",
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@@ -20007,9 +20007,9 @@
},
"2:2:99": {
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- "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",
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@@ -20017,9 +20017,9 @@
},
"2:2:100": {
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- "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",
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@@ -20027,9 +20027,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1",
- "molecularWeight": 247.4,
+ "chemicalFormula": "C14H8S4",
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"T80_mean": 13.75897124674,
@@ -20037,9 +20037,9 @@
},
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+ "smiles": "CC(C)COc1cc(N)c([N+](=O)[O-])cc1-c1cc2sc(-c3ccc(-c4cccs4)s3)cc2s1",
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@@ -20047,9 +20047,9 @@
},
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@@ -20057,9 +20057,9 @@
},
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@@ -20067,9 +20067,9 @@
},
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@@ -20077,9 +20077,9 @@
},
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+ "smiles": "CN(C)S(=O)(=O)n1cnc(-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)c1",
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@@ -20087,9 +20087,9 @@
},
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+ "smiles": "O=[N+]([O-])c1ccc(Oc2ccccc2-c2cc3sc(-c4ccc(-c5cccs5)s4)cc3s2)cc1",
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@@ -20097,9 +20097,9 @@
},
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+ "smiles": "Cc1cc(N2CCN(C)CC2)ncc1-c1cc2sc(-c3ccc(-c4cccs4)s3)cc2s1",
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@@ -20107,9 +20107,9 @@
},
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@@ -20117,9 +20117,9 @@
},
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@@ -20127,9 +20127,9 @@
},
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+ "smiles": "O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-c1cc2sc(-c3ccc(-c4cccs4)s3)cc2s1",
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@@ -20137,9 +20137,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1",
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@@ -20147,9 +20147,9 @@
},
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+ "chemicalFormula": "C34H24O2S4",
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@@ -20157,9 +20157,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1",
- "molecularWeight": 247.4,
+ "chemicalFormula": "C22H12N2OS4",
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@@ -20167,9 +20167,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1",
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+ "chemicalFormula": "C23H16O3S4",
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@@ -20177,9 +20177,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1",
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@@ -20187,9 +20187,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1",
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+ "chemicalFormula": "C23H18S4",
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},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1",
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+ "chemicalFormula": "C28H15NO5S5",
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@@ -20207,9 +20207,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1[C+]1=CC=[C-]S1",
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+ "chemicalFormula": "C29H25NO3S4",
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@@ -20217,9 +20217,9 @@
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"key": "2:3:19",
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- "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",
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@@ -20227,9 +20227,9 @@
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@@ -20827,9 +20827,9 @@
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@@ -20837,9 +20837,9 @@
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@@ -20847,9 +20847,9 @@
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@@ -20867,9 +20867,9 @@
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@@ -20957,9 +20957,9 @@
},
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"key": "2:3:93",
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@@ -20967,9 +20967,9 @@
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"key": "2:3:94",
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@@ -20977,9 +20977,9 @@
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@@ -20987,9 +20987,9 @@
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@@ -20997,9 +20997,9 @@
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@@ -21017,9 +21017,9 @@
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@@ -21027,9 +21027,9 @@
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@@ -21037,9 +21037,9 @@
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@@ -21047,9 +21047,9 @@
},
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@@ -21057,9 +21057,9 @@
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@@ -21067,9 +21067,9 @@
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@@ -21077,9 +21077,9 @@
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@@ -21087,9 +21087,9 @@
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@@ -21097,9 +21097,9 @@
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@@ -21107,9 +21107,9 @@
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@@ -21117,9 +21117,9 @@
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@@ -21127,9 +21127,9 @@
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@@ -21137,9 +21137,9 @@
},
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@@ -21147,9 +21147,9 @@
},
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@@ -21157,9 +21157,9 @@
},
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@@ -21167,9 +21167,9 @@
},
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"key": "2:4:13",
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2",
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@@ -21177,9 +21177,9 @@
},
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"key": "2:4:14",
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2",
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@@ -21187,9 +21187,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2",
- "molecularWeight": 281.4,
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@@ -21197,9 +21197,9 @@
},
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"key": "2:4:16",
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@@ -21207,9 +21207,9 @@
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@@ -21217,9 +21217,9 @@
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@@ -21227,9 +21227,9 @@
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"key": "2:4:19",
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@@ -21237,9 +21237,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2",
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@@ -21247,9 +21247,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2",
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+ "smiles": "COc1cc2c(Nc3ccc(-c4ccc(-c5ccc(-c6ccc(-c7cccs7)s6)s5)s4)cc3F)ncnc2cc1OCC1CCN(C)CC1",
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@@ -21257,9 +21257,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2",
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@@ -21267,9 +21267,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2",
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@@ -21277,9 +21277,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2",
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@@ -21287,9 +21287,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2",
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@@ -21297,9 +21297,9 @@
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"key": "2:4:26",
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2",
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@@ -21307,9 +21307,9 @@
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"key": "2:4:27",
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@@ -21317,9 +21317,9 @@
},
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"key": "2:4:28",
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C12=C[C+]=CC=C1O[C-]=C2",
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@@ -21327,9 +21327,9 @@
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@@ -21337,9 +21337,9 @@
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@@ -21347,9 +21347,9 @@
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"key": "2:4:31",
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@@ -21357,9 +21357,9 @@
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@@ -21367,9 +21367,9 @@
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@@ -21377,9 +21377,9 @@
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@@ -21387,9 +21387,9 @@
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@@ -21417,9 +21417,9 @@
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@@ -21637,9 +21637,9 @@
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@@ -21647,9 +21647,9 @@
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@@ -21657,9 +21657,9 @@
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@@ -21667,9 +21667,9 @@
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@@ -21677,9 +21677,9 @@
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@@ -21687,9 +21687,9 @@
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@@ -21697,9 +21697,9 @@
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@@ -21707,9 +21707,9 @@
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@@ -21717,9 +21717,9 @@
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@@ -21727,9 +21727,9 @@
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@@ -21737,9 +21737,9 @@
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@@ -21747,9 +21747,9 @@
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@@ -21757,9 +21757,9 @@
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@@ -21767,9 +21767,9 @@
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@@ -21777,9 +21777,9 @@
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@@ -21787,9 +21787,9 @@
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@@ -21807,9 +21807,9 @@
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@@ -21827,9 +21827,9 @@
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@@ -21837,9 +21837,9 @@
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@@ -21847,9 +21847,9 @@
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@@ -21877,9 +21877,9 @@
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@@ -21887,9 +21887,9 @@
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@@ -21897,9 +21897,9 @@
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@@ -21907,9 +21907,9 @@
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@@ -21917,9 +21917,9 @@
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@@ -21927,9 +21927,9 @@
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@@ -21977,9 +21977,9 @@
},
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"key": "2:4:94",
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- "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",
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@@ -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",
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"SO_stdev": 0,
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@@ -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",
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"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-]",
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@@ -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",
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"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",
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"SO_stdev": 0,
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@@ -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",
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@@ -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",
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"T80_mean": 35.73652911918,
@@ -22057,9 +22057,9 @@
},
"2:5:1": {
"key": "2:5:1",
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- "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",
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@@ -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",
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+ "chemicalFormula": "C30H36S3",
+ "smiles": "CCCCCCCCCCCCc1ccsc1-c1cccc(-c2ccc(-c3cccs3)s2)c1",
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@@ -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",
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+ "chemicalFormula": "C24H20FNOS2",
+ "smiles": "CCCNC(=O)c1cc(F)ccc1-c1cccc(-c2ccc(-c3cccs3)s2)c1",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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+ "chemicalFormula": "C22H16N2O4S2",
+ "smiles": "COC(=O)c1cc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)c(N)c([N+](=O)[O-])c1",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -22337,9 +22337,9 @@
},
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C19H14S3",
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@@ -22347,9 +22347,9 @@
},
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"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",
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@@ -22357,9 +22357,9 @@
},
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"key": "2:5:31",
- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C36H26N2S2",
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@@ -22367,9 +22367,9 @@
},
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"key": "2:5:32",
- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C23H16N2S2",
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@@ -22377,9 +22377,9 @@
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"key": "2:5:33",
- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C28H27NO4S2",
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@@ -22387,9 +22387,9 @@
},
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"key": "2:5:34",
- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C34H22S2",
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@@ -22397,9 +22397,9 @@
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"key": "2:5:35",
- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C26H18O2S3",
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@@ -22407,9 +22407,9 @@
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C25H22F3NO3S3",
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@@ -22417,9 +22417,9 @@
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C22H15FO3S2",
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@@ -22427,9 +22427,9 @@
},
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C28H25NO3S2",
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@@ -22437,9 +22437,9 @@
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C21H13FN2S2",
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@@ -22447,9 +22447,9 @@
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C24H16S2",
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@@ -22457,9 +22457,9 @@
},
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C20H15N3O2S2",
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@@ -22467,9 +22467,9 @@
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- "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",
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@@ -22477,9 +22477,9 @@
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C22H18N2S3",
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@@ -22487,9 +22487,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C20H14N4S2",
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@@ -22497,9 +22497,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C28H18S2",
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@@ -22507,9 +22507,9 @@
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C38H28S2Si",
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@@ -22517,9 +22517,9 @@
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C18H12OS2",
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@@ -22527,9 +22527,9 @@
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C19H15N3S2",
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@@ -22537,9 +22537,9 @@
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C25H24N2O2S3",
+ "smiles": "CN1CCN(S(=O)(=O)c2ccc(-c3cccc(-c4ccc(-c5cccs5)s4)c3)cc2)CC1",
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@@ -22547,9 +22547,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C19H15N3S2",
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@@ -22557,9 +22557,9 @@
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C21H12F4OS2",
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@@ -22567,9 +22567,9 @@
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C27H19FO2S2",
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@@ -22577,9 +22577,9 @@
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C23H19NO2S3",
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@@ -22587,9 +22587,9 @@
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"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",
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@@ -22597,9 +22597,9 @@
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"key": "2:5:55",
- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C22H12F3NS2",
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@@ -22607,9 +22607,9 @@
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"key": "2:5:56",
- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C21H14N2S2",
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@@ -22617,9 +22617,9 @@
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"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",
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@@ -22627,9 +22627,9 @@
},
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"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",
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@@ -22637,9 +22637,9 @@
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"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",
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@@ -22647,9 +22647,9 @@
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C19H9F4NS2",
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@@ -22657,9 +22657,9 @@
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C22H18N2O2S2",
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@@ -22667,9 +22667,9 @@
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"key": "2:5:62",
- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C28H29N3O4S2",
+ "smiles": "CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2cccc(-c3ccc(-c4cccs4)s3)c2)cn1",
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@@ -22677,9 +22677,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C28H18FNS2",
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@@ -22687,9 +22687,9 @@
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C30H28OS2",
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@@ -22697,9 +22697,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C24H16N2OS2",
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@@ -22707,9 +22707,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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@@ -22717,9 +22717,9 @@
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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@@ -22727,9 +22727,9 @@
},
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"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",
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@@ -22737,9 +22737,9 @@
},
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"key": "2:5:69",
- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C18H10N2S3",
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@@ -22747,9 +22747,9 @@
},
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"key": "2:5:70",
- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C27H27NO2S2",
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@@ -22757,9 +22757,9 @@
},
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"key": "2:5:71",
- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C27H23NO2S2",
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@@ -22767,9 +22767,9 @@
},
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"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",
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@@ -22777,9 +22777,9 @@
},
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"key": "2:5:73",
- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C26H28S3",
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@@ -22787,9 +22787,9 @@
},
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"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",
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@@ -22797,9 +22797,9 @@
},
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"key": "2:5:75",
- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C23H21NO3S3",
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@@ -22807,9 +22807,9 @@
},
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C25H24S3",
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@@ -22817,9 +22817,9 @@
},
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- "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",
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@@ -22827,9 +22827,9 @@
},
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"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",
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@@ -22837,9 +22837,9 @@
},
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"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",
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@@ -22847,9 +22847,9 @@
},
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"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",
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@@ -22857,9 +22857,9 @@
},
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C20H14O2S2",
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@@ -22867,9 +22867,9 @@
},
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"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",
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@@ -22877,9 +22877,9 @@
},
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C32H23NS2",
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@@ -22887,9 +22887,9 @@
},
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C26H25NO2S2",
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@@ -22897,9 +22897,9 @@
},
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- "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",
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@@ -22907,9 +22907,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C24H20O3S2",
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@@ -22917,9 +22917,9 @@
},
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"key": "2:5:87",
- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C23H18S2",
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@@ -22927,9 +22927,9 @@
},
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C25H21NOS2",
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@@ -22937,9 +22937,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C29H32S2",
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@@ -22947,9 +22947,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C24H20O3S2",
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@@ -22957,9 +22957,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C34H34S2",
+ "smiles": "CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2cccc(-c3ccc(-c4cccs4)s3)c2)cc1",
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@@ -22967,9 +22967,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C26H24O3S2",
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@@ -22977,9 +22977,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C27H19FOS2",
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@@ -22987,9 +22987,9 @@
},
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- "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",
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@@ -22997,9 +22997,9 @@
},
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+ "chemicalFormula": "C28H19F3OS2",
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@@ -23007,9 +23007,9 @@
},
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+ "chemicalFormula": "C28H16O2S2",
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@@ -23017,9 +23017,9 @@
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+ "chemicalFormula": "C26H26N2O3S2",
+ "smiles": "CCCNc1cc(OCCC)c(-c2cccc(-c3ccc(-c4cccs4)s3)c2)cc1[N+](=O)[O-]",
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@@ -23027,9 +23027,9 @@
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+ "chemicalFormula": "C21H15NOS2",
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@@ -23037,9 +23037,9 @@
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+ "chemicalFormula": "C23H18O3S2",
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@@ -23047,9 +23047,9 @@
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@@ -23057,9 +23057,9 @@
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@@ -23067,9 +23067,9 @@
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@@ -23077,9 +23077,9 @@
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@@ -23087,9 +23087,9 @@
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@@ -23097,9 +23097,9 @@
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+ "smiles": "CN(C)S(=O)(=O)n1cnc(-c2ccc(-c3ccc(-c4cccs4)s3)cc2)c1",
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@@ -23117,9 +23117,9 @@
},
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"key": "2:6:6",
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1",
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+ "chemicalFormula": "C26H17NO3S2",
+ "smiles": "O=[N+]([O-])c1ccc(Oc2ccccc2-c2ccc(-c3ccc(-c4cccs4)s3)cc2)cc1",
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@@ -23127,9 +23127,9 @@
},
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"key": "2:6:7",
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+ "chemicalFormula": "C25H25N3S2",
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@@ -23137,9 +23137,9 @@
},
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"key": "2:6:8",
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@@ -23147,9 +23147,9 @@
},
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"key": "2:6:9",
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@@ -23157,9 +23157,9 @@
},
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@@ -23167,9 +23167,9 @@
},
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"key": "2:6:11",
- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C23H15NS4",
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@@ -23177,9 +23177,9 @@
},
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"key": "2:6:12",
- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C34H26O2S2",
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@@ -23187,9 +23187,9 @@
},
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"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",
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@@ -23197,9 +23197,9 @@
},
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"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",
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@@ -23207,9 +23207,9 @@
},
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"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",
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@@ -23217,9 +23217,9 @@
},
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"key": "2:6:16",
- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C23H20S2",
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@@ -23227,9 +23227,9 @@
},
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"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",
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@@ -23237,9 +23237,9 @@
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"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",
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@@ -23247,9 +23247,9 @@
},
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"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",
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@@ -23257,9 +23257,9 @@
},
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"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",
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@@ -23267,9 +23267,9 @@
},
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"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",
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@@ -23277,9 +23277,9 @@
},
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"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",
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@@ -23287,9 +23287,9 @@
},
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"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",
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@@ -23297,9 +23297,9 @@
},
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"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",
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@@ -23307,9 +23307,9 @@
},
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"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",
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@@ -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",
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@@ -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",
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@@ -23337,9 +23337,9 @@
},
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"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",
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@@ -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",
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@@ -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",
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@@ -23367,9 +23367,9 @@
},
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"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",
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@@ -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",
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@@ -23387,9 +23387,9 @@
},
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"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",
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@@ -23397,9 +23397,9 @@
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"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",
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@@ -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",
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@@ -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",
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@@ -23427,9 +23427,9 @@
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"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",
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@@ -23437,9 +23437,9 @@
},
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"key": "2:6:38",
- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C28H25NO3S2",
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@@ -23447,9 +23447,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C21H13FN2S2",
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@@ -23457,9 +23457,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C24H16S2",
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@@ -23467,9 +23467,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C20H15N3O2S2",
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@@ -23477,9 +23477,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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@@ -23487,9 +23487,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C22H18N2S3",
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@@ -23497,9 +23497,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C20H14N4S2",
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@@ -23507,9 +23507,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C28H18S2",
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@@ -23517,9 +23517,9 @@
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C38H28S2Si",
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@@ -23527,9 +23527,9 @@
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C18H12OS2",
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@@ -23537,9 +23537,9 @@
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C19H15N3S2",
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@@ -23547,9 +23547,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C25H24N2O2S3",
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@@ -23557,9 +23557,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C19H15N3S2",
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@@ -23567,9 +23567,9 @@
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C21H12F4OS2",
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@@ -23577,9 +23577,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C27H19FO2S2",
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@@ -23587,9 +23587,9 @@
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C23H19NO2S3",
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@@ -23597,9 +23597,9 @@
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C24H19N3OS2",
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@@ -23607,9 +23607,9 @@
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C22H12F3NS2",
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@@ -23617,9 +23617,9 @@
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C21H14N2S2",
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@@ -23627,9 +23627,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C21H12F3NO2S2",
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@@ -23637,9 +23637,9 @@
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@@ -23647,9 +23647,9 @@
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+ "chemicalFormula": "C23H20O2S3",
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@@ -23657,9 +23657,9 @@
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+ "chemicalFormula": "C19H9F4NS2",
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@@ -23677,9 +23677,9 @@
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@@ -23687,9 +23687,9 @@
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@@ -23697,9 +23697,9 @@
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@@ -23707,9 +23707,9 @@
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@@ -23717,9 +23717,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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@@ -23727,9 +23727,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C25H25NO2S3",
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@@ -23737,9 +23737,9 @@
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- "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",
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@@ -23747,9 +23747,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C18H10N2S3",
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@@ -23757,9 +23757,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C27H27NO2S2",
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@@ -23767,9 +23767,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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@@ -23777,9 +23777,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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@@ -23787,9 +23787,9 @@
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@@ -23807,9 +23807,9 @@
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@@ -23847,9 +23847,9 @@
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@@ -23877,9 +23877,9 @@
},
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"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",
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@@ -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",
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@@ -23897,9 +23897,9 @@
},
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"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",
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@@ -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",
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@@ -23917,9 +23917,9 @@
},
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"key": "2:6:86",
- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C24H20O3S2",
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@@ -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",
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@@ -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",
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@@ -23947,9 +23947,9 @@
},
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"key": "2:6:89",
- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C29H32S2",
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@@ -23957,9 +23957,9 @@
},
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"key": "2:6:90",
- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C24H20O3S2",
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@@ -23967,9 +23967,9 @@
},
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"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",
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@@ -23977,9 +23977,9 @@
},
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"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",
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@@ -23987,9 +23987,9 @@
},
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"key": "2:6:93",
- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C27H19FOS2",
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@@ -23997,9 +23997,9 @@
},
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"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",
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@@ -24007,9 +24007,9 @@
},
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C28H19F3OS2",
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@@ -24017,9 +24017,9 @@
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
- "molecularWeight": 165.3,
+ "chemicalFormula": "C28H16O2S2",
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@@ -24027,9 +24027,9 @@
},
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- "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-]",
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@@ -24037,9 +24037,9 @@
},
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C21H15NOS2",
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@@ -24047,9 +24047,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C23H18O3S2",
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@@ -24057,9 +24057,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C39H24OS2",
+ "smiles": "c1csc(-c2ccc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)cc3)s2)c1",
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@@ -24067,9 +24067,9 @@
},
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C16H10OS2",
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@@ -24077,9 +24077,9 @@
},
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@@ -24087,9 +24087,9 @@
},
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1CC1=CC(N2CCN(CC2)C)=NC=[C+]1",
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@@ -24097,9 +24097,9 @@
},
"2:7:3": {
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@@ -24107,9 +24107,9 @@
},
"2:7:4": {
"key": "2:7:4",
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1CCOC(C1=[C+]C2=CC=CC=C2N1)=O",
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@@ -24117,9 +24117,9 @@
},
"2:7:5": {
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1([C+]=C2C=CC=CC2=C3C4=C5C=CC=CC5=CC=C4)=C3C=CC=C1",
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@@ -24127,9 +24127,9 @@
},
"2:7:6": {
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1C1(OCC2=CC=CC=C2)=C[C+]=CC(OCC3=CC=CC=C3)=C1",
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+ "smiles": "O=[N+]([O-])c1ccc(Oc2ccccc2-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)cc1",
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@@ -24137,9 +24137,9 @@
},
"2:7:7": {
"key": "2:7:7",
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@@ -24147,9 +24147,9 @@
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@@ -24157,9 +24157,9 @@
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"key": "2:7:9",
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@@ -24167,9 +24167,9 @@
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@@ -24177,9 +24177,9 @@
},
"2:7:11": {
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C25H15NOS4",
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@@ -24187,9 +24187,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C36H26O3S2",
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@@ -24197,9 +24197,9 @@
},
"2:7:13": {
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C24H14N2O2S2",
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@@ -24207,9 +24207,9 @@
},
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C25H18O4S2",
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@@ -24217,9 +24217,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C28H21NO3S2",
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@@ -24227,9 +24227,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C25H20OS2",
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@@ -24237,9 +24237,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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@@ -24247,9 +24247,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C31H27NO4S2",
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@@ -24257,9 +24257,9 @@
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C24H20N2O3S4",
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@@ -24267,9 +24267,9 @@
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C29H24N2O4S2",
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@@ -24277,9 +24277,9 @@
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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@@ -24287,9 +24287,9 @@
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C30H22N2O4S2",
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@@ -24297,9 +24297,9 @@
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C27H19NO3S2",
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C29H18FNO2S2",
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@@ -24317,9 +24317,9 @@
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C27H19NO2S3",
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@@ -24327,9 +24327,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C30H17N3O4S2",
+ "smiles": "O=[N+]([O-])c1cccc(-c2nc(-c3ccc(-c4cc5cc(-c6ccc(-c7cccs7)s6)ccc5o4)cc3)no2)c1",
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C40H24OS2",
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C31H19NO3S2",
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- "chemicalFormula": "C8H5S2",
- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C21H14OS3",
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C31H24O3S2",
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C38H26N2OS2",
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@@ -24387,9 +24387,9 @@
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+ "chemicalFormula": "C25H16N2OS2",
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+ "chemicalFormula": "C23H13FN2OS2",
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@@ -24467,9 +24467,9 @@
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@@ -24477,9 +24477,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C22H15N3O3S2",
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+ "chemicalFormula": "C26H20N2O3S2",
+ "smiles": "O=[N+]([O-])c1ccc(N2CCCC2)c(-c2cc3cc(-c4ccc(-c5cccs5)s4)ccc3o2)c1",
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@@ -24507,9 +24507,9 @@
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+ "chemicalFormula": "C22H14N4OS2",
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@@ -24627,9 +24627,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C23H14N2OS2",
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- "chemicalFormula": "C8H5S2",
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+ "chemicalFormula": "C23H12F3NO3S2",
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@@ -24647,9 +24647,9 @@
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+ "chemicalFormula": "C25H14N2O3S2",
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@@ -24657,9 +24657,9 @@
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@@ -24667,9 +24667,9 @@
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@@ -24677,9 +24677,9 @@
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- "chemicalFormula": "C8H5S2",
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+ "chemicalFormula": "C24H18N2O3S2",
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@@ -24687,9 +24687,9 @@
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@@ -24697,9 +24697,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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@@ -24707,9 +24707,9 @@
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@@ -24717,9 +24717,9 @@
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+ "chemicalFormula": "C26H16N2O2S2",
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@@ -24727,9 +24727,9 @@
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@@ -24737,9 +24737,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C27H25NO3S3",
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@@ -24747,9 +24747,9 @@
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@@ -24757,9 +24757,9 @@
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+ "chemicalFormula": "C20H10N2OS3",
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@@ -24767,9 +24767,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C29H27NO3S2",
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@@ -24777,9 +24777,9 @@
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+ "chemicalFormula": "C29H23NO3S2",
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+ "chemicalFormula": "C27H17NO3S3",
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@@ -24797,9 +24797,9 @@
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+ "chemicalFormula": "C28H28OS3",
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@@ -24807,9 +24807,9 @@
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@@ -24817,9 +24817,9 @@
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- "smiles": "C1(C2=CC=CS2)=CC=[C-]S1",
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+ "chemicalFormula": "C25H21NO4S3",
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@@ -24827,9 +24827,9 @@
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+ "chemicalFormula": "C19H13N3OS2",
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@@ -24857,9 +24857,9 @@
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@@ -24877,9 +24877,9 @@
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+ "chemicalFormula": "C22H14O3S2",
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@@ -24887,9 +24887,9 @@
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@@ -24897,9 +24897,9 @@
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@@ -24917,9 +24917,9 @@
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@@ -24927,9 +24927,9 @@
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@@ -24937,9 +24937,9 @@
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- "chemicalFormula": "C18H18NO2",
- "smiles": "C1=[C+]C=C[C-]=C1CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C",
- "molecularWeight": 292.4,
+ "chemicalFormula": "C36H42N2O6S3",
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@@ -26177,9 +26177,9 @@
},
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"key": "3:1:9",
- "chemicalFormula": "C24H26NO4",
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+ "chemicalFormula": "C46H49FO2S4",
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@@ -26187,9 +26187,9 @@
},
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"key": "3:1:10",
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@@ -26197,9 +26197,9 @@
},
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"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",
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@@ -26207,9 +26207,9 @@
},
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"key": "3:1:12",
- "chemicalFormula": "C6H4",
- "smiles": "C1=[C+]C=C[C-]=C1",
- "molecularWeight": 76.1,
+ "chemicalFormula": "C48H52O4S3",
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@@ -26217,9 +26217,9 @@
},
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"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",
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@@ -26227,9 +26227,9 @@
},
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"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",
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@@ -26237,9 +26237,9 @@
},
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"key": "3:1:15",
- "chemicalFormula": "C6H4",
- "smiles": "C1=[C+]C=C[C-]=C1",
- "molecularWeight": 76.1,
+ "chemicalFormula": "C40H47NO4S3",
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@@ -26247,9 +26247,9 @@
},
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"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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -26307,9 +26307,9 @@
},
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"key": "3:1:22",
- "chemicalFormula": "C6H4",
- "smiles": "C1=[C+]C=C[C-]=C1",
- "molecularWeight": 76.1,
+ "chemicalFormula": "C42H48N2O5S3",
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@@ -26317,9 +26317,9 @@
},
"3:1:23": {
"key": "3:1:23",
- "chemicalFormula": "C6H4",
- "smiles": "C1=[C+]C=C[C-]=C1",
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+ "chemicalFormula": "C39H45NO4S3",
+ "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4c(C(=O)OCC)[nH]c5ccccc45)s3)sc2c(OC(CC)CCCC)c2ccsc12",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -26437,9 +26437,9 @@
},
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"key": "3:1:35",
- "chemicalFormula": "C6H4",
- "smiles": "C1=[C+]C=C[C-]=C1",
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+ "chemicalFormula": "C40H44O4S4",
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@@ -26447,9 +26447,9 @@
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- "smiles": "C1=[C+]C=C[C-]=C1",
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+ "chemicalFormula": "C39H48F3NO5S4",
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@@ -26457,9 +26457,9 @@
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@@ -26467,9 +26467,9 @@
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- "chemicalFormula": "C6H4",
- "smiles": "C1=[C+]C=C[C-]=C1",
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+ "chemicalFormula": "C42H51NO5S3",
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@@ -26477,9 +26477,9 @@
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- "smiles": "C1=[C+]C=C[C-]=C1",
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@@ -26487,9 +26487,9 @@
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+ "chemicalFormula": "C38H42O2S3",
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@@ -26497,9 +26497,9 @@
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@@ -26507,9 +26507,9 @@
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@@ -26517,9 +26517,9 @@
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@@ -26527,9 +26527,9 @@
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@@ -26537,9 +26537,9 @@
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+ "chemicalFormula": "C42H44O2S3",
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@@ -26547,9 +26547,9 @@
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"key": "3:1:46",
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+ "chemicalFormula": "C52H54O2S3Si",
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@@ -26557,9 +26557,9 @@
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- "smiles": "C1=[C+]C=C[C-]=C1",
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+ "chemicalFormula": "C32H38O3S3",
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@@ -26567,9 +26567,9 @@
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@@ -26577,9 +26577,9 @@
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@@ -26587,9 +26587,9 @@
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+ "chemicalFormula": "C33H41N3O2S3",
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@@ -26597,9 +26597,9 @@
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@@ -26607,9 +26607,9 @@
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@@ -26617,9 +26617,9 @@
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+ "chemicalFormula": "C37H45NO4S4",
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@@ -26627,9 +26627,9 @@
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+ "chemicalFormula": "C38H45N3O3S3",
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@@ -26637,9 +26637,9 @@
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@@ -26647,9 +26647,9 @@
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@@ -26657,9 +26657,9 @@
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@@ -26667,9 +26667,9 @@
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@@ -26677,9 +26677,9 @@
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@@ -26687,9 +26687,9 @@
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@@ -26697,9 +26697,9 @@
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@@ -26707,9 +26707,9 @@
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@@ -26717,9 +26717,9 @@
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@@ -26727,9 +26727,9 @@
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@@ -26737,9 +26737,9 @@
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@@ -26747,9 +26747,9 @@
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@@ -26757,9 +26757,9 @@
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@@ -26767,9 +26767,9 @@
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@@ -26777,9 +26777,9 @@
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@@ -26787,9 +26787,9 @@
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@@ -26797,9 +26797,9 @@
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@@ -26807,9 +26807,9 @@
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@@ -26817,9 +26817,9 @@
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@@ -26827,9 +26827,9 @@
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@@ -26837,9 +26837,9 @@
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@@ -26847,9 +26847,9 @@
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@@ -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",
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@@ -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,
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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+ "molecularWeight": 707.036,
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -27047,9 +27047,9 @@
},
"3:1:96": {
"key": "3:1:96",
- "chemicalFormula": "C6H4",
- "smiles": "C1=[C+]C=C[C-]=C1",
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+ "chemicalFormula": "C42H42O4S3",
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@@ -27057,9 +27057,9 @@
},
"3:1:97": {
"key": "3:1:97",
- "chemicalFormula": "C6H4",
- "smiles": "C1=[C+]C=C[C-]=C1",
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+ "chemicalFormula": "C40H52N2O5S3",
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@@ -27067,9 +27067,9 @@
},
"3:1:98": {
"key": "3:1:98",
- "chemicalFormula": "C6H4",
- "smiles": "C1=[C+]C=C[C-]=C1",
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+ "chemicalFormula": "C35H41NO3S3",
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@@ -27077,9 +27077,9 @@
},
"3:1:99": {
"key": "3:1:99",
- "chemicalFormula": "C6H4",
- "smiles": "C1=[C+]C=C[C-]=C1",
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+ "chemicalFormula": "C37H44O5S3",
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@@ -27087,9 +27087,9 @@
},
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"key": "3:1:100",
- "chemicalFormula": "C6H4",
- "smiles": "C1=[C+]C=C[C-]=C1",
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+ "chemicalFormula": "C53H50O3S3",
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@@ -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",
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@@ -27107,9 +27107,9 @@
},
"3:2:1": {
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- "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",
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@@ -27117,9 +27117,9 @@
},
"3:2:2": {
"key": "3:2:2",
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- "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",
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@@ -27127,9 +27127,9 @@
},
"3:2:3": {
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- "smiles": "C1=[C+]C=[C-]C=C1CC(C)(OC(CN1C(CCC2=C1C=C[C+]=C2)=O)=O)C",
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+ "chemicalFormula": "C38H46FNO3S2Se",
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@@ -27137,9 +27137,9 @@
},
"3:2:4": {
"key": "3:2:4",
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- "smiles": "C1=[C+]C=[C-]C=C1CCOC(C1=[C+]C2=CC=CC=C2N1)=O",
- "molecularWeight": 264.29999999999995,
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@@ -27147,9 +27147,9 @@
},
"3:2:5": {
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+ "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4cn(S(=O)(=O)N(C)C)cn4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12",
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@@ -27157,9 +27157,9 @@
},
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@@ -27167,9 +27167,9 @@
},
"3:2:7": {
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- "smiles": "C1=[C+]C=[C-]C=C1COC1=[C+]C=C(C2=CSC(C)=N2)C=C1",
- "molecularWeight": 280.4,
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@@ -27177,9 +27177,9 @@
},
"3:2:8": {
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- "smiles": "C1=[C+]C=[C-]C=C1CC(C)(OC(N1C=CC2=CC=[C+]C=C21)=O)C",
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@@ -27187,9 +27187,9 @@
},
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@@ -27197,9 +27197,9 @@
},
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@@ -27207,9 +27207,9 @@
},
"3:2:11": {
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- "chemicalFormula": "C6H4",
- "smiles": "C1=[C+]C=[C-]C=C1",
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+ "chemicalFormula": "C37H41NO2S4Se",
+ "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc(-c5csc(=S)[nH]5)cc4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12",
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@@ -27217,9 +27217,9 @@
},
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"key": "3:2:12",
- "chemicalFormula": "C6H4",
- "smiles": "C1=[C+]C=[C-]C=C1",
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+ "chemicalFormula": "C48H52O4S2Se",
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@@ -27227,9 +27227,9 @@
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- "smiles": "C1=[C+]C=[C-]C=C1",
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+ "chemicalFormula": "C36H40N2O3S2Se",
+ "smiles": "CCCCC(CC)Oc1c2cc(-c3ccc(-c4ccc5c(=O)[nH]cnc5c4)[se]3)sc2c(OC(CC)CCCC)c2ccsc12",
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@@ -27237,9 +27237,9 @@
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- "smiles": "C1=[C+]C=[C-]C=C1",
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@@ -27247,9 +27247,9 @@
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- "chemicalFormula": "C6H4",
- "smiles": "C1=[C+]C=[C-]C=C1",
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+ "chemicalFormula": "C40H47NO4S2Se",
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@@ -27257,9 +27257,9 @@
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"key": "3:2:16",
- "chemicalFormula": "C6H4",
- "smiles": "C1=[C+]C=[C-]C=C1",
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+ "chemicalFormula": "C37H46O2S2Se",
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@@ -27267,9 +27267,9 @@
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"key": "3:2:17",
- "chemicalFormula": "C6H4",
- "smiles": "C1=[C+]C=[C-]C=C1",
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+ "chemicalFormula": "C42H43NO7S3Se",
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@@ -27277,9 +27277,9 @@
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- "chemicalFormula": "C6H4",
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+ "chemicalFormula": "C43H53NO5S2Se",
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@@ -27287,9 +27287,9 @@
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"key": "3:2:19",
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- "smiles": "C1=[C+]C=[C-]C=C1",
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+ "chemicalFormula": "C36H46N2O4S4Se",
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@@ -27297,9 +27297,9 @@
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+ "chemicalFormula": "C41H50N2O5S2Se",
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@@ -27307,9 +27307,9 @@
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@@ -27317,9 +27317,9 @@
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@@ -27327,9 +27327,9 @@
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@@ -27337,9 +27337,9 @@
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- "smiles": "C1=[C+]C=[C-]C=C1",
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+ "chemicalFormula": "C41H44FNO3S2Se",
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@@ -27347,9 +27347,9 @@
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+ "chemicalFormula": "C39H45NO3S3Se",
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@@ -27357,9 +27357,9 @@
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@@ -27367,9 +27367,9 @@
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@@ -27377,9 +27377,9 @@
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+ "chemicalFormula": "C43H45NO4S2Se",
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@@ -27387,9 +27387,9 @@
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+ "chemicalFormula": "C33H40O2S3Se",
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@@ -27397,9 +27397,9 @@
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@@ -27417,9 +27417,9 @@
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@@ -27427,9 +27427,9 @@
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@@ -27437,9 +27437,9 @@
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@@ -27447,9 +27447,9 @@
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@@ -27457,9 +27457,9 @@
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@@ -27467,9 +27467,9 @@
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@@ -27477,9 +27477,9 @@
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+ "chemicalFormula": "C42H51NO5S2Se",
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@@ -27487,9 +27487,9 @@
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@@ -27507,9 +27507,9 @@
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@@ -27517,9 +27517,9 @@
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@@ -27527,9 +27527,9 @@
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@@ -27547,9 +27547,9 @@
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@@ -27557,9 +27557,9 @@
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@@ -27567,9 +27567,9 @@
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@@ -27607,9 +27607,9 @@
},
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"key": "3:2:51",
- "chemicalFormula": "C6H4",
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+ "chemicalFormula": "C35H38F4O3S2Se",
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@@ -27617,9 +27617,9 @@
},
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"key": "3:2:52",
- "chemicalFormula": "C6H4",
- "smiles": "C1=[C+]C=[C-]C=C1",
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+ "chemicalFormula": "C41H45FO4S2Se",
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@@ -27627,9 +27627,9 @@
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+ "chemicalFormula": "C37H45NO4S3Se",
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@@ -27637,9 +27637,9 @@
},
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"key": "3:2:54",
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+ "chemicalFormula": "C38H45N3O3S2Se",
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@@ -27647,9 +27647,9 @@
},
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"key": "3:2:55",
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- "smiles": "C1=[C+]C=[C-]C=C1",
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+ "chemicalFormula": "C36H38F3NO2S2Se",
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@@ -27657,9 +27657,9 @@
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- "smiles": "C1=[C+]C=[C-]C=C1",
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+ "chemicalFormula": "C35H40N2O2S2Se",
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@@ -27667,9 +27667,9 @@
},
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+ "chemicalFormula": "C35H38F3NO4S2Se",
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@@ -27677,9 +27677,9 @@
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+ "chemicalFormula": "C37H40N2O4S2Se",
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@@ -27687,9 +27687,9 @@
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+ "chemicalFormula": "C37H46O4S3Se",
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@@ -27697,9 +27697,9 @@
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+ "chemicalFormula": "C33H35F4NO2S2Se",
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@@ -27707,9 +27707,9 @@
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+ "chemicalFormula": "C36H44N2O4S2Se",
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@@ -27717,9 +27717,9 @@
},
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+ "chemicalFormula": "C42H55N3O6S2Se",
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@@ -27727,9 +27727,9 @@
},
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+ "chemicalFormula": "C42H44FNO2S2Se",
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@@ -27737,9 +27737,9 @@
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@@ -27747,9 +27747,9 @@
},
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+ "chemicalFormula": "C38H42N2O3S2Se",
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@@ -27757,9 +27757,9 @@
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@@ -27767,9 +27767,9 @@
},
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@@ -27777,9 +27777,9 @@
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@@ -27787,9 +27787,9 @@
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+ "chemicalFormula": "C32H36N2O2S3Se",
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@@ -27797,9 +27797,9 @@
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@@ -27807,9 +27807,9 @@
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+ "chemicalFormula": "C41H49NO4S2Se",
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@@ -27817,9 +27817,9 @@
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+ "chemicalFormula": "C39H43NO4S3Se",
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@@ -27827,9 +27827,9 @@
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+ "chemicalFormula": "C40H54O2S3Se",
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@@ -27837,9 +27837,9 @@
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+ "chemicalFormula": "C46H57NO6S2Se",
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@@ -27847,9 +27847,9 @@
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+ "chemicalFormula": "C37H47NO5S3Se",
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@@ -27857,9 +27857,9 @@
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+ "chemicalFormula": "C39H50O2S3Se",
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@@ -27867,9 +27867,9 @@
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@@ -27877,9 +27877,9 @@
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@@ -27887,9 +27887,9 @@
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@@ -27897,9 +27897,9 @@
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@@ -27907,9 +27907,9 @@
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@@ -27917,9 +27917,9 @@
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@@ -27927,9 +27927,9 @@
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@@ -27937,9 +27937,9 @@
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@@ -27957,9 +27957,9 @@
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+ "chemicalFormula": "C38H46O5S2Se",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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,
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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"T80_mean": 7.74890633255,
@@ -28117,9 +28117,9 @@
},
"3:3:1": {
"key": "3:3:1",
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- "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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -28157,9 +28157,9 @@
},
"3:3:5": {
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- "molecularWeight": 385.5,
+ "chemicalFormula": "C35H43N3O4S5",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -28207,9 +28207,9 @@
},
"3:3:10": {
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- "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",
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@@ -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",
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@@ -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",
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@@ -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",
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@@ -28247,9 +28247,9 @@
},
"3:3:14": {
"key": "3:3:14",
- "chemicalFormula": "C4H2S",
- "smiles": "[C+]1=CC=[C-]S1",
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+ "chemicalFormula": "C39H44O5S4",
+ "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5cc(C(=O)OC)ccc5OC)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12",
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@@ -28257,9 +28257,9 @@
},
"3:3:15": {
"key": "3:3:15",
- "chemicalFormula": "C4H2S",
- "smiles": "[C+]1=CC=[C-]S1",
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+ "chemicalFormula": "C42H47NO4S4",
+ "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc6c(ccn6CC(=O)OCC)c5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12",
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@@ -28267,9 +28267,9 @@
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"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",
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@@ -28277,9 +28277,9 @@
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"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",
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@@ -28287,9 +28287,9 @@
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"3:3:18": {
"key": "3:3:18",
- "chemicalFormula": "C4H2S",
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+ "chemicalFormula": "C45H53NO5S4",
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@@ -28297,9 +28297,9 @@
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"key": "3:3:19",
- "chemicalFormula": "C4H2S",
- "smiles": "[C+]1=CC=[C-]S1",
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+ "chemicalFormula": "C38H46N2O4S6",
+ "smiles": "CCCCC(CC)Oc1c2cc(-c3cc4sc(-c5ccc(S(=O)(=O)N6CCNCC6)s5)cc4s3)sc2c(OC(CC)CCCC)c2ccsc12",
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@@ -28307,9 +28307,9 @@
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- "chemicalFormula": "C4H2S",
- "smiles": "[C+]1=CC=[C-]S1",
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@@ -28367,9 +28367,9 @@
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@@ -28457,9 +28457,9 @@
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@@ -28677,9 +28677,9 @@
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@@ -28687,9 +28687,9 @@
},
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"key": "3:3:58",
- "chemicalFormula": "C4H2S",
- "smiles": "[C+]1=CC=[C-]S1",
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+ "chemicalFormula": "C39H40N2O4S4",
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@@ -28697,9 +28697,9 @@
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"key": "3:3:59",
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+ "chemicalFormula": "C39H46O4S5",
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@@ -28707,9 +28707,9 @@
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"key": "3:3:60",
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+ "chemicalFormula": "C35H35F4NO2S4",
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@@ -28717,9 +28717,9 @@
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"key": "3:3:61",
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+ "chemicalFormula": "C38H44N2O4S4",
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@@ -28727,9 +28727,9 @@
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"key": "3:3:62",
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- "smiles": "[C+]1=CC=[C-]S1",
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+ "chemicalFormula": "C44H55N3O6S4",
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@@ -28737,9 +28737,9 @@
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"key": "3:3:63",
- "chemicalFormula": "C4H2S",
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+ "chemicalFormula": "C44H44FNO2S4",
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@@ -28747,9 +28747,9 @@
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+ "chemicalFormula": "C46H54O3S4",
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@@ -28757,9 +28757,9 @@
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+ "chemicalFormula": "C40H42N2O3S4",
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@@ -28767,9 +28767,9 @@
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+ "chemicalFormula": "C39H41FO4S4",
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@@ -28777,9 +28777,9 @@
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+ "chemicalFormula": "C41H51NO4S5",
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@@ -28787,9 +28787,9 @@
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+ "chemicalFormula": "C43H42F3NO5S4",
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@@ -28797,9 +28797,9 @@
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@@ -28807,9 +28807,9 @@
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@@ -28817,9 +28817,9 @@
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@@ -28827,9 +28827,9 @@
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+ "chemicalFormula": "C41H43NO4S5",
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@@ -28837,9 +28837,9 @@
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@@ -28847,9 +28847,9 @@
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@@ -28857,9 +28857,9 @@
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@@ -28867,9 +28867,9 @@
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@@ -28877,9 +28877,9 @@
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@@ -28887,9 +28887,9 @@
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@@ -28897,9 +28897,9 @@
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@@ -28907,9 +28907,9 @@
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@@ -28917,9 +28917,9 @@
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@@ -28927,9 +28927,9 @@
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@@ -28937,9 +28937,9 @@
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@@ -28947,9 +28947,9 @@
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@@ -28957,9 +28957,9 @@
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@@ -28967,9 +28967,9 @@
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@@ -28977,9 +28977,9 @@
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@@ -28997,9 +28997,9 @@
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@@ -29007,9 +29007,9 @@
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+ "chemicalFormula": "C43H45FO3S4",
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@@ -29047,9 +29047,9 @@
},
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"key": "3:3:94",
- "chemicalFormula": "C4H2S",
- "smiles": "[C+]1=CC=[C-]S1",
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+ "chemicalFormula": "C43H54N2O6S5",
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@@ -29057,9 +29057,9 @@
},
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"key": "3:3:95",
- "chemicalFormula": "C4H2S",
- "smiles": "[C+]1=CC=[C-]S1",
- "molecularWeight": 82.1,
+ "chemicalFormula": "C44H45F3O3S4",
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@@ -29067,9 +29067,9 @@
},
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"key": "3:3:96",
- "chemicalFormula": "C4H2S",
- "smiles": "[C+]1=CC=[C-]S1",
- "molecularWeight": 82.1,
+ "chemicalFormula": "C44H42O4S4",
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@@ -29077,9 +29077,9 @@
},
"3:3:97": {
"key": "3:3:97",
- "chemicalFormula": "C4H2S",
- "smiles": "[C+]1=CC=[C-]S1",
- "molecularWeight": 82.1,
+ "chemicalFormula": "C42H52N2O5S4",
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@@ -29087,9 +29087,9 @@
},
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"key": "3:3:98",
- "chemicalFormula": "C4H2S",
- "smiles": "[C+]1=CC=[C-]S1",
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+ "chemicalFormula": "C37H41NO3S4",
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@@ -29097,9 +29097,9 @@
},
"3:3:99": {
"key": "3:3:99",
- "chemicalFormula": "C4H2S",
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- "molecularWeight": 82.1,
+ "chemicalFormula": "C39H44O5S4",
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@@ -29107,9 +29107,9 @@
},
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"key": "3:3:100",
- "chemicalFormula": "C4H2S",
- "smiles": "[C+]1=CC=[C-]S1",
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+ "chemicalFormula": "C55H50O3S4",
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@@ -29117,9 +29117,9 @@
},
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- "chemicalFormula": "C8H4O",
- "smiles": "C12=C[C+]=CC=C1O[C-]=C2",
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+ "chemicalFormula": "C32H38O2S4",
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@@ -29127,9 +29127,9 @@
},
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"key": "3:4:1",
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- "smiles": "C12=C[C+]=CC=C1O[C-]=C2CCCCCCCCCCCCC1=[C+]SC=C1",
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@@ -29137,9 +29137,9 @@
},
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"key": "3:4:2",
- "chemicalFormula": "C19H20N3O",
- "smiles": "C12=C[C+]=CC=C1O[C-]=C2CC1=CC(N2CCN(CC2)C)=NC=[C+]1",
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@@ -29147,9 +29147,9 @@
},
"3:4:3": {
"key": "3:4:3",
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@@ -29157,9 +29157,9 @@
},
"3:4:4": {
"key": "3:4:4",
- "chemicalFormula": "C19H14NO3",
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@@ -29167,9 +29167,9 @@
},
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@@ -29177,9 +29177,9 @@
},
"3:4:6": {
"key": "3:4:6",
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+ "chemicalFormula": "C44H45NO5S4",
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@@ -29187,9 +29187,9 @@
},
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- "chemicalFormula": "C19H14NO2S",
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+ "chemicalFormula": "C43H53N3O2S4",
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@@ -29197,9 +29197,9 @@
},
"3:4:8": {
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@@ -29207,9 +29207,9 @@
},
"3:4:9": {
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- "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,
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@@ -29217,9 +29217,9 @@
},
"3:4:10": {
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@@ -29227,9 +29227,9 @@
},
"3:4:11": {
"key": "3:4:11",
- "chemicalFormula": "C8H4O",
- "smiles": "C12=C[C+]=CC=C1O[C-]=C2",
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+ "chemicalFormula": "C41H43NO2S6",
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@@ -29237,9 +29237,9 @@
},
"3:4:12": {
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- "chemicalFormula": "C8H4O",
- "smiles": "C12=C[C+]=CC=C1O[C-]=C2",
- "molecularWeight": 116.1,
+ "chemicalFormula": "C52H54O4S4",
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@@ -29247,9 +29247,9 @@
},
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- "chemicalFormula": "C8H4O",
- "smiles": "C12=C[C+]=CC=C1O[C-]=C2",
- "molecularWeight": 116.1,
+ "chemicalFormula": "C40H42N2O3S4",
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@@ -29257,9 +29257,9 @@
},
"3:4:14": {
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- "chemicalFormula": "C8H4O",
- "smiles": "C12=C[C+]=CC=C1O[C-]=C2",
- "molecularWeight": 116.1,
+ "chemicalFormula": "C41H46O5S4",
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@@ -29267,9 +29267,9 @@
},
"3:4:15": {
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- "chemicalFormula": "C8H4O",
- "smiles": "C12=C[C+]=CC=C1O[C-]=C2",
- "molecularWeight": 116.1,
+ "chemicalFormula": "C44H49NO4S4",
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@@ -29277,9 +29277,9 @@
},
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- "chemicalFormula": "C8H4O",
- "smiles": "C12=C[C+]=CC=C1O[C-]=C2",
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+ "chemicalFormula": "C41H48O2S4",
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@@ -29287,9 +29287,9 @@
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- "chemicalFormula": "C8H4O",
- "smiles": "C12=C[C+]=CC=C1O[C-]=C2",
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+ "chemicalFormula": "C46H45NO7S5",
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@@ -29297,9 +29297,9 @@
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- "chemicalFormula": "C8H4O",
- "smiles": "C12=C[C+]=CC=C1O[C-]=C2",
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+ "chemicalFormula": "C47H55NO5S4",
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@@ -29307,9 +29307,9 @@
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- "chemicalFormula": "C8H4O",
- "smiles": "C12=C[C+]=CC=C1O[C-]=C2",
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+ "chemicalFormula": "C40H48N2O4S6",
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@@ -29317,9 +29317,9 @@
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- "chemicalFormula": "C8H4O",
- "smiles": "C12=C[C+]=CC=C1O[C-]=C2",
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+ "chemicalFormula": "C45H52N2O5S4",
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@@ -29327,9 +29327,9 @@
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- "chemicalFormula": "C8H4O",
- "smiles": "C12=C[C+]=CC=C1O[C-]=C2",
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+ "chemicalFormula": "C54H61FN4O4S4",
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@@ -29337,9 +29337,9 @@
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- "chemicalFormula": "C8H4O",
- "smiles": "C12=C[C+]=CC=C1O[C-]=C2",
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+ "chemicalFormula": "C46H50N2O5S4",
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@@ -29347,9 +29347,9 @@
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- "chemicalFormula": "C8H4O",
- "smiles": "C12=C[C+]=CC=C1O[C-]=C2",
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+ "chemicalFormula": "C43H47NO4S4",
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@@ -29357,9 +29357,9 @@
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- "chemicalFormula": "C8H4O",
- "smiles": "C12=C[C+]=CC=C1O[C-]=C2",
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+ "chemicalFormula": "C45H46FNO3S4",
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@@ -29367,9 +29367,9 @@
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- "smiles": "C12=C[C+]=CC=C1O[C-]=C2",
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@@ -29377,9 +29377,9 @@
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- "chemicalFormula": "C8H4O",
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@@ -29387,9 +29387,9 @@
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- "chemicalFormula": "C8H4O",
- "smiles": "C12=C[C+]=CC=C1O[C-]=C2",
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+ "chemicalFormula": "C56H52O2S4",
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@@ -29397,9 +29397,9 @@
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- "chemicalFormula": "C8H4O",
- "smiles": "C12=C[C+]=CC=C1O[C-]=C2",
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+ "chemicalFormula": "C47H47NO4S4",
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@@ -29407,9 +29407,9 @@
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- "chemicalFormula": "C8H4O",
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@@ -29427,9 +29427,9 @@
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- "smiles": "C12=C[C+]=CC=C1O[C-]=C2",
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@@ -29437,9 +29437,9 @@
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@@ -29457,9 +29457,9 @@
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@@ -29467,9 +29467,9 @@
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+ "chemicalFormula": "C44H46O4S5",
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@@ -29477,9 +29477,9 @@
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@@ -29497,9 +29497,9 @@
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@@ -29507,9 +29507,9 @@
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@@ -29517,9 +29517,9 @@
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@@ -29587,9 +29587,9 @@
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@@ -29597,9 +29597,9 @@
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@@ -29607,9 +29607,9 @@
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@@ -29617,9 +29617,9 @@
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@@ -29627,9 +29627,9 @@
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@@ -29637,9 +29637,9 @@
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@@ -29737,9 +29737,9 @@
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@@ -29767,9 +29767,9 @@
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@@ -29787,9 +29787,9 @@
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@@ -29807,9 +29807,9 @@
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@@ -29817,9 +29817,9 @@
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@@ -29827,9 +29827,9 @@
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@@ -29837,9 +29837,9 @@
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@@ -29967,9 +29967,9 @@
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@@ -29977,9 +29977,9 @@
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@@ -32867,9 +32867,9 @@
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@@ -32877,9 +32877,9 @@
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@@ -32957,9 +32957,9 @@
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@@ -32967,9 +32967,9 @@
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@@ -32977,9 +32977,9 @@
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@@ -32987,9 +32987,9 @@
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@@ -32997,9 +32997,9 @@
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@@ -33027,9 +33027,9 @@
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@@ -33037,9 +33037,9 @@
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@@ -33067,9 +33067,9 @@
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@@ -33077,9 +33077,9 @@
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+ "chemicalFormula": "C45H47FO4S2",
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@@ -33087,9 +33087,9 @@
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@@ -33117,9 +33117,9 @@
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@@ -33127,9 +33127,9 @@
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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
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diff --git a/src/assets/images/OPV.png b/src/assets/images/OPV.png
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index 00000000..74a921ac
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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": {
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