CID int64 19 167M | SID int64 842k 144M | IUPAC_Name stringlengths 6 1.03k ⌀ | PAIN_flag stringclasses 2
values |
|---|---|---|---|
4,116 | 144,206,179 | 2,2-dichloro-1,1-difluoro-1-methoxyethane | No |
44,820,559 | 89,449,180 | N'-(5-bromo-2-pyridinyl)-N'-[(3,4-dichlorophenyl)methyl]propane-1,3-diamine | No |
44,820,549 | 89,449,181 | N'-[(3,4-dichlorophenyl)methyl]-N'-pyridin-2-ylpropane-1,3-diamine | No |
44,820,566 | 89,449,182 | N'-(5-bromo-2-pyridinyl)-N'-[(4-chlorophenyl)methyl]propane-1,3-diamine | No |
10,785,663 | 89,449,185 | N'-(5-bromo-2-pyridinyl)-N'-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine | No |
44,820,555 | 89,449,187 | N'-(5-bromo-2-pyridinyl)-N'-[(4-methoxyphenyl)methyl]propane-1,3-diamine | No |
44,820,570 | 89,449,200 | 1-[4-[(5-bromo-2-pyridinyl)-[(4-chlorophenyl)methyl]amino]butyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea | No |
44,820,545 | 89,449,203 | 1-[3-[4-bromo-N-[(4-chlorophenyl)methyl]anilino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea | No |
44,820,568 | 89,449,205 | 1-[3-[(5-bromo-2-pyridinyl)-[(4-chlorophenyl)methyl]amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]urea | No |
44,820,552 | 89,449,206 | 1-[3-[(5-bromopyrimidin-2-yl)-[(4-chlorophenyl)methyl]amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea | No |
44,820,557 | 89,449,208 | 1-[3-[(4-chlorophenyl)methyl-(5-phenyl-2-pyridinyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea | No |
11,957,540 | 124,891,649 | 1-(2,3-dichlorophenyl)ethanamine;hydrochloride | No |
24,962,993 | 81,066,852 | methyl (1R,5S)-6-(4-chloro-3-methylphenyl)-8-methyl-4-oxo-3,6,8-triazabicyclo[3.2.1]octane-5-carboxylate | No |
810,335 | 85,146,256 | N-(5-amino-1,3-benzothiazol-2-yl)acetamide | No |
768,525 | 85,146,257 | 1,3-benzothiazole-2,5-diamine | No |
815,509 | 85,146,258 | N-(5-nitro-1,3-benzothiazol-2-yl)acetamide | No |
25,074,415 | 85,146,259 | 2-acetamido-1,3-benzothiazole-5-carboxamide | No |
24,962,991 | 85,146,260 | methyl 6-(3-ethoxycarbonylphenyl)-8-methyl-4-oxo-3,6,8-triazabicyclo[3.2.1]octane-5-carboxylate | No |
42,609,748 | 85,147,120 | (3R)-3-hydroxy-1-[(2R,10E)-4-oxo-3-oxabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-2-yl]hexane-1,5-dione | No |
42,609,752 | 85,147,123 | (3S)-3-hydroxy-1-[(2S,10E)-4-oxo-3-oxabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-2-yl]hexane-1,5-dione | No |
42,609,754 | 85,147,125 | (3S)-3-hydroxy-1-[(2R,10E)-4-oxo-3-oxabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-2-yl]hexane-1,5-dione | No |
42,609,755 | 85,147,126 | (3S)-3-hydroxy-1-[(2R)-4-oxo-3-oxabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]hexane-1,5-dione | No |
42,609,756 | 85,147,127 | (3S)-3-hydroxy-1-[(1S,6Z)-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione | No |
42,609,771 | 85,147,128 | (3R)-3-hydroxy-1-[(1R,4R,6Z)-4-methyl-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione | No |
24,963,006 | 85,147,129 | (3R)-3-hydroxy-1-[(1S,6Z)-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione | No |
24,963,007 | 85,147,130 | (3R)-3-hydroxy-1-[(1R,6Z)-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione | No |
42,609,741 | 85,147,131 | (3R)-3-hydroxy-1-[(2S)-4-oxo-3-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]hexane-1,5-dione | No |
42,609,747 | 85,147,133 | (3S)-1-[(1R,4R)-4-ethyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]-3-hydroxyhexane-1,5-dione | No |
42,609,743 | 85,147,135 | (3S)-3-hydroxy-1-[(2R)-4-oxo-3-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]hexane-1,5-dione | No |
42,609,772 | 85,147,136 | (3S)-3-hydroxy-1-[(1S,4R,6Z)-4-methyl-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione | No |
42,609,781 | 85,147,137 | (3R)-3-hydroxy-1-[(2R)-4-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]hexane-1,5-dione | No |
42,609,782 | 85,147,138 | (3S)-3-hydroxy-1-[(2S)-4-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]hexane-1,5-dione | No |
42,621,523 | 85,272,373 | (3S)-1-[(1S,4S,6Z)-4-ethyl-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]-3-hydroxyhexane-1,5-dione | No |
42,621,525 | 85,272,399 | (3R)-1-[(1S,4R,6Z)-4-ethyl-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]-3-hydroxyhexane-1,5-dione | No |
42,621,526 | 85,272,400 | (3R)-1-[(1S,4R)-4-ethyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]-3-hydroxyhexane-1,5-dione | No |
42,621,527 | 85,272,401 | (3S)-1-[(1R,4S,6Z)-4-ethyl-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]-3-hydroxyhexane-1,5-dione | No |
42,609,742 | 85,272,525 | (3S)-3-hydroxy-1-[(2S)-4-oxo-3-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]hexane-1,5-dione | No |
42,609,744 | 85,272,526 | (3S)-1-[(1S,4R,6Z)-4-ethyl-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]-3-hydroxyhexane-1,5-dione | No |
42,609,746 | 85,272,527 | (3S)-1-[(1S,4R)-4-ethyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]-3-hydroxyhexane-1,5-dione | No |
42,609,758 | 85,272,528 | (3R)-3-hydroxy-1-[(1S)-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione | No |
42,609,759 | 85,272,529 | (3R)-3-hydroxy-1-[(1R)-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione | No |
42,609,760 | 85,272,530 | (3S)-3-hydroxy-1-[(1S)-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione | No |
42,609,761 | 85,272,531 | (3S)-3-hydroxy-1-[(1R)-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione | No |
42,609,762 | 85,272,532 | (3R)-3-hydroxy-1-[(1S,4S,6Z)-4-methyl-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione | No |
42,609,763 | 85,272,533 | (3R)-3-hydroxy-1-[(1R,4S,6Z)-4-methyl-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione | No |
42,609,764 | 85,272,534 | (3S)-3-hydroxy-1-[(1S,4S,6Z)-4-methyl-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione | No |
42,609,765 | 85,272,535 | (3S)-3-hydroxy-1-[(1R,4S,6Z)-4-methyl-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione | No |
42,609,767 | 85,272,536 | (3R)-3-hydroxy-1-[(1R,4S)-4-methyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione | No |
42,609,768 | 85,272,537 | (3S)-3-hydroxy-1-[(1S,4S)-4-methyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione | No |
42,609,770 | 85,272,538 | (3R)-3-hydroxy-1-[(1S,4R,6Z)-4-methyl-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione | No |
42,609,773 | 85,272,539 | (3S)-3-hydroxy-1-[(1R,4R,6Z)-4-methyl-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione | No |
42,609,774 | 85,272,540 | (3R)-3-hydroxy-1-[(1S,4R)-4-methyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione | No |
42,609,775 | 85,272,541 | (3R)-3-hydroxy-1-[(1R,4R)-4-methyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione | No |
42,609,776 | 85,272,542 | (3S)-3-hydroxy-1-[(1S,4R)-4-methyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione | No |
42,609,778 | 85,272,543 | (3R)-1-[(1R,4R,6Z)-4-ethyl-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]-3-hydroxyhexane-1,5-dione | No |
42,609,779 | 85,272,544 | (3R)-1-[(1R,4R)-4-ethyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]-3-hydroxyhexane-1,5-dione | No |
16,196,965 | 24,841,411 | methyl (5Z)-4-[2-[[5-(1,3-dihydroxypropan-2-yl)-3-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-methylcyclopentyl]methoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate | No |
23,843,932 | 24,841,412 | N-[(9E,21E,33E)-15,27-diacetamido-7,19,31-trihydroxy-10,22,34-trimethyl-2,8,14,20,26,32-hexaoxo-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-trien-3-yl]acetamide | No |
6,451,074 | 24,841,413 | (6aR,9R,9aR)-9-acetyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione | No |
15,674,942 | 24,841,416 | (2R)-7-hydroxy-8-(2-hydroxyethyl)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one | No |
15,649,435 | 24,841,417 | 3-benzyl-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione | No |
11,958,880 | 24,841,418 | 3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid | No |
16,196,967 | 24,841,419 | (2R,3S)-3-hydroxy-5-[(2S)-2-hydroxypropyl]-2-methyl-2,3-dihydropyran-6-one | No |
348,130 | 24,841,421 | 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one | No |
16,196,968 | 24,841,422 | 2-(2,3-dihydroxy-5-methylphenoxy)-5-methylbenzene-1,3-diol | PAIN |
4,485,701 | 24,841,424 | 3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane | No |
160,115 | 24,841,426 | 5,6,8-trihydroxy-2-methyl-9-(5,6,8-trihydroxy-2-methyl-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl)-2,3-dihydrobenzo[g]chromen-4-one | No |
5,379,262 | 24,841,427 | 3,5-dihydroxy-6,7,8-trimethoxy-2-phenylchromen-4-one | No |
638,759 | 24,841,429 | 3-hydroxy-1-(4-hydroxyphenyl)propan-1-one | No |
16,196,969 | 24,841,430 | 4-hydroxy-3,3,5-trimethyl-4-[(E)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one | No |
301,798 | 24,841,431 | 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-2,3-dihydrochromen-4-one | No |
16,196,970 | 24,841,432 | methyl (2R,4aR,4bS,10aS,10bS,12aR)-6,10b-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-4a,9,10,11-tetrahydronaphtho[1,2-h]isochromene-2-carboxylate | No |
5,351,523 | 24,841,433 | 2-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol | No |
5,748,551 | 24,841,434 | 7-hydroxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-one | No |
16,196,971 | 24,841,435 | [2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(2-methylpropanoyloxy)propyl] 2-methylpropanoate | No |
16,196,972 | 24,841,436 | (5S,8S)-8-benzoyl-2-[(Z,1S,2S)-1,2-dihydroxyhex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione | No |
641,785 | 24,841,437 | (E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one | No |
5,280,448 | 24,841,438 | 7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one | No |
73,525 | 24,841,439 | (3S,3'R)-4-methyl-3'-phenylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione | No |
16,196,973 | 24,841,440 | 2-(2-acetyl-3,5-dihydroxyphenyl)acetic acid | No |
16,196,974 | 24,841,441 | 2-(3,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one | PAIN |
14,583,237 | 24,841,443 | 5-chloro-9-(3-hydroxy-2-methylbutanoyl)-6a-methyl-3-[(E)-3-methylpent-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione | PAIN |
10,958,572 | 24,841,444 | 5-methoxy-8,8-dimethyl-2-phenylpyrano[2,3-h]chromen-4-one | No |
5,282,074 | 24,841,445 | 3-(2,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one | No |
11,217,464 | 24,841,446 | 4-(3-hydroxypropyl)benzene-1,2-diol | PAIN |
6,438,437 | 24,841,448 | (1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione | No |
14,286,542 | 24,841,449 | (3E,9E)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione | No |
136,417 | 24,841,450 | 2-(3,4-dimethoxyphenyl)-5-hydroxy-3,6,7,8-tetramethoxychromen-4-one | No |
6,426,860 | 24,841,451 | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one | PAIN |
3,951 | 24,841,453 | 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one | No |
5,467,708 | 24,841,456 | 4-[[2-[(E)-3-hydroxybut-1-enyl]-5-oxooxolan-3-yl]amino]benzaldehyde | No |
14,730,864 | 24,841,457 | 2-phenylmethoxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol | No |
375,148 | 24,841,459 | 3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol | No |
11,081,347 | 24,841,460 | (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one | No |
11,447,214 | 24,841,462 | 2-hexyl-3-methylidenebutanedioic acid | No |
9,842,429 | 24,841,463 | 6-hydroxy-2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one | No |
9,799,192 | 24,841,464 | (4R,6S,8S,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione | No |
130,919 | 24,841,465 | 2,10,15,23-tetrazapentacyclo[12.9.0.02,11.04,9.017,22]tricosa-1(23),4,6,8,10,17,19,21-octaene-3,16-dione | No |
483,513 | 24,841,467 | 4-(2,3-dihydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one | No |
12,313,332 | 24,841,470 | 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one | No |
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