CID int64 19 167M | SID int64 842k 144M | IUPAC_Name stringlengths 6 1.03k ⌀ | PAIN_flag stringclasses 2
values |
|---|---|---|---|
50,897,788 | 109,967,258 | 1-[6-chloro-4-(1H-pyrrol-2-yl)quinazolin-2-yl]-N-methylmethanamine | No |
65,628 | 144,206,324 | 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid | No |
3,085,168 | 144,206,326 | N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]-5-hydroxypent-2-en-2-yl]formamide | No |
54,158 | 144,206,328 | 2-[[2-(3-bromo-2,4,6-trimethylanilino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid | No |
92,140 | 144,206,329 | [(2R,3S,4S)-2,3,4-tri(butanoyloxy)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)pentyl] butanoate | No |
54,708,862 | 144,206,333 | magnesium;bis(2-carboxyphenolate);tetrahydrate | No |
44,072 | 144,206,456 | sodium 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate | No |
71,992 | 144,206,457 | (2S)-2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid | No |
71,884 | 144,206,458 | (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-methylbutan-2-yloxycarbonylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid | No |
148,121 | 144,206,459 | (2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid | No |
56,840,936 | 144,206,460 | (1S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone | No |
11,243,969 | 144,206,461 | (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile | No |
5,281,042 | 144,206,462 | bis[3-[(1R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-oct-4-enedioate | No |
54,686,904 | 144,206,463 | (4S,4aS,5aR,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide | No |
23,663,404 | 144,206,467 | sodium 4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate | No |
115,305 | 144,206,470 | 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;hydrochloride | No |
60,196,336 | 144,206,473 | sodium (2S)-2-amino-3-[2-[[(6R,7S)-2-carboxy-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]sulfanylpropanoate | No |
6,918,222 | 144,206,474 | (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride | No |
60,196,337 | 144,206,475 | (6R,7R)-7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;sulfuric acid | No |
441,348 | 144,206,478 | 2-(diethylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride | No |
214,348 | 144,206,479 | 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid | No |
3,307 | 144,206,484 | 7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene | No |
14,257,662 | 144,206,485 | (2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13,16-dibenzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide | No |
214,356 | 144,206,487 | [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate | No |
636,398 | 144,206,491 | [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-propanoyloxyacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate | No |
47,462 | 144,206,494 | disodium;2-(2-carboxylatoanilino)-4-chlorobenzoate | No |
171,808 | 144,206,497 | (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid | No |
26,383 | 144,206,498 | methyl 6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylate | No |
217,048 | 144,206,499 | 5-(diethylamino)-2-[[4-(dimethylsulfamoyl)phenyl]diazenyl]-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride | PAIN |
3,083,870 | 144,206,500 | 3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride | PAIN |
20,055,528 | 144,206,501 | [(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[3-hydroxy-5-[[3-hydroxy-1-oxo-1-[2-[4-[4-[3-[[(1S)-1-phenylethyl]amino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]butan-2-yl]amino]-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate;sulfuric acid | No |
40,703 | 144,206,502 | 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium bromide | No |
51,051,629 | 144,206,503 | 3-aminopropanoyl-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]azanide;zinc | No |
80,278 | 144,206,504 | dipotassium;2,3-dihydroxypropyl phosphate | No |
4,887 | 144,206,505 | N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide | No |
443,984 | 144,206,509 | disodium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfonatoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate | No |
5,282,199 | 144,206,513 | (5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-one | No |
60,936 | 144,206,514 | disodium;[(4-chlorophenyl)sulfanyl-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate | No |
54,693,468 | 144,206,518 | zinc bis(2-carboxyphenolate) | No |
3,033,690 | 144,206,519 | calcium bis((2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylate) | No |
5,380 | 144,206,520 | butyl 2-oxo-2-[3-(2H-tetrazol-5-yl)anilino]acetate | No |
37,497 | 144,206,521 | N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide | No |
4,619,591 | 124,896,725 | 2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate | PAIN |
55,283 | 144,204,405 | 2-butan-2-yl-4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one | PAIN |
337,359 | 144,205,232 | (4S)-6-fluorospiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione | No |
60,490 | 144,205,233 | 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea | No |
123,631 | 144,205,236 | N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine | No |
5,281,078 | 144,205,239 | 2-morpholin-4-ylethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate | No |
65,940 | 144,205,308 | 2-[5-[2-(benzenesulfonamido)ethyl]thiophen-2-yl]oxyacetic acid | No |
5,284,442 | 144,205,309 | (E)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid | No |
19,592 | 144,205,311 | 2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoic acid | No |
44,246,357 | 85,267,297 | 1-[2-(4-methoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one | No |
44,246,358 | 85,267,298 | 1-[2-(2-methylphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one | No |
44,246,360 | 85,267,300 | 1-[2-(2,4-dichlorophenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one | No |
44,246,363 | 85,267,303 | 1-[2-(2-chlorophenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one | No |
44,246,369 | 85,267,309 | 8-(2-phenylethynyl)-6H-pyrido[4,3-d]pyrimidin-5-one | No |
44,246,370 | 85,267,310 | 5-chloro-8-(2-phenylethynyl)pyrido[4,3-d]pyrimidine | No |
44,246,371 | 85,267,311 | 1-[2-(2,3-dimethoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one | No |
44,246,373 | 85,267,313 | 1-[2-(2,4-dimethoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one | No |
44,246,374 | 85,267,314 | 1-[2-(2,6-dichlorophenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one | No |
44,246,376 | 85,267,316 | 6-propyl-2-sulfanylidene-1-(2-thiophen-2-ylethyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one | No |
44,246,378 | 85,267,318 | 1-[2-(2,6-dimethoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one | No |
44,246,380 | 85,267,320 | 6-propyl-1-(2-pyridin-2-ylethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one | No |
44,246,381 | 85,267,321 | 1-(3-phenylpropyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one | No |
44,246,383 | 85,267,323 | 1,6-dipropyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one | No |
44,246,385 | 85,267,325 | 1-(3,3-dimethylbutyl)-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one | No |
44,246,387 | 85,267,327 | 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one | No |
44,246,391 | 85,267,331 | 1-[2-(2,3-dimethylphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one | No |
44,246,394 | 85,267,334 | 1-[2-(2,3-dichlorophenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one | No |
17,271,141 | 85,267,335 | 6-benzyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one | No |
44,246,397 | 85,267,338 | 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidenepteridin-4-one | No |
44,246,398 | 85,267,339 | 1-[2-(2,5-dimethylphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one | No |
44,246,400 | 85,267,341 | 5-chloro-8-[2-(3,4-dimethoxyphenyl)ethynyl]pyrido[4,3-d]pyrimidine | No |
44,246,401 | 85,267,342 | 8-[2-(3,4-dimethoxyphenyl)ethynyl]-6H-pyrido[4,3-d]pyrimidin-5-one | No |
44,246,403 | 85,267,344 | 1-[(3,4-dimethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one | No |
44,246,404 | 85,267,345 | 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-propyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione | No |
44,246,405 | 85,267,346 | 1-[2-(3,5-dichlorophenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one | No |
44,246,406 | 85,267,347 | 1-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one | No |
17,445,073 | 85,267,350 | 2-[(2-thiophen-2-ylquinazolin-4-yl)amino]ethanol | No |
44,246,409 | 85,267,352 | 4-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylquinazoline | No |
44,246,411 | 85,267,354 | 4-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylquinazoline | No |
44,246,412 | 85,267,355 | 4-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)-2-thiophen-2-ylquinazoline | No |
44,246,413 | 85,267,356 | 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]methanone | No |
44,246,414 | 85,267,357 | 2-thiophen-2-yl-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)quinazoline | No |
44,246,415 | 85,267,358 | 4-(4-benzylsulfonylpiperazin-1-yl)-2-thiophen-2-ylquinazoline | No |
44,246,421 | 85,267,370 | tert-butyl 4-(2-thiophen-2-ylquinazolin-4-yl)piperazine-1-carboxylate | No |
44,246,423 | 85,267,372 | tert-butyl N-methyl-N-[2-[methyl-(2-thiophen-2-ylquinazolin-4-yl)amino]ethyl]carbamate | No |
44,246,426 | 85,267,375 | methyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazoline-2-carboxylate | No |
44,246,427 | 85,267,376 | 4-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylquinazoline | No |
44,246,429 | 85,267,378 | N,4-dimethyl-N-[2-[methyl-(2-thiophen-2-ylquinazolin-4-yl)amino]ethyl]benzenesulfonamide | No |
44,246,430 | 85,267,379 | 4-(4-quinolin-3-ylsulfonylpiperazin-1-yl)-2-thiophen-2-ylquinazoline | No |
44,246,431 | 85,267,380 | 4-[4-(5-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylquinazoline | No |
44,246,433 | 85,267,382 | 2-[4-(2-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]sulfonyl-1,3-thiazole | No |
44,246,437 | 85,267,387 | 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-pyrimidin-5-ylquinazoline | No |
44,246,439 | 85,267,389 | N,N'-dimethyl-N'-(2-thiophen-2-ylquinazolin-4-yl)ethane-1,2-diamine | No |
44,246,440 | 85,267,390 | N,4-dimethyl-N-[3-[methyl-(2-thiophen-2-ylquinazolin-4-yl)amino]propyl]benzenesulfonamide | No |
44,246,441 | 85,267,391 | 4-(4-methylsulfonylpiperazin-1-yl)-2-thiophen-2-ylquinazoline | No |
44,246,444 | 85,267,394 | 4-(4-propan-2-ylsulfonylpiperazin-1-yl)-2-thiophen-2-ylquinazoline | No |
44,246,445 | 85,267,395 | 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-4-ylquinazoline | No |
44,246,447 | 85,267,397 | 2-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazolin-2-yl]-1,3-oxazole | No |
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Dataset Purpose
The dataset CID_SID_IUPAC_PAIN had been used in the study "Leveraging of the IUPAC Names and Machine Learning for Assisting Drug Discovery and Development, demonstrated on the Case of Human Tyrosyl-DNA Phosphodiesterase 1 (TDP1) Inhibitors" https://doi.org/10.48550/arXiv.2503.05591
Info
This dataset is from samples used in the PubChem AID 686978 bioassay focuced on "qHTS for Inhibitors of Human Tyrosyl-DNA Phosphodiesterase 1 (TDP1): qHTS in Cells in Absence of CPT", https://pubchem.ncbi.nlm.nih.gov/bioassay/686978
Used:
from rdkit import Chem from rdkit.Chem.FilterCatalog import FilterCatalog, FilterCatalogParams
Source code: https://github.com/articlesmli/IUPAC_ML_model_TDP1/blob/main/IUPAC_ML_model/PAIN_IUPAC_checker.ipynb
Dataset Details
Rows: 297,696
- Column 1: CID (PubChem identifiers)
- Column 2: SID (PubChem identifiers)
- Column 3: IUPAC
- Column 4: PAIN flags
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