title
stringlengths 4
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| isomeric_smiles
stringlengths 5
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|---|---|
cytidine monophosphate N-acetylneuraminic acid | CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O |
5'-N-Ethylcarboxamidoadenosine | CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O |
Benzoylecgonine | CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O |
(S,S)-2-{1-Carboxy-2-[3-(3,5-dichloro-benzyl)-3H-imidazol-4-YL]-ethylamino}-4-methyl-pentanoic acid | CC(C)C[C@@H](C(=O)O)N[C@@H](CC1=CN=CN1CC2=CC(=CC(=C2)Cl)Cl)C(=O)O |
1,1-Dimethyl-prolinium | C[N+]1(CCC[C@H]1C(=O)O)C |
(+)-Octopamine | C1=CC(=CC=C1[C@@H](CN)O)O |
Ubiquinol-7 | CC1=C(C(=C(C(=C1O)OC)OC)O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C |
1,5-dihydrocoenzyme F420 | C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=C(CC3=C1NC(=O)NC3=O)C=CC(=C2)O)O)O)O |
9-alpha-Ribofuranosyladenine | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@H]([C@@H](O3)CO)O)O)N |
beta-D-allose | C([C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O)O)O)O)O |
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O |
5'-Fluoro-5'-deoxyadenosine | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CF)O)O)N |
Violaxanthin | C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@@]1(C[C@H](CC2(C)C)O)C)/C)/C)/C=C/C=C(/C=C/[C@@]34O[C@@]3(C[C@H](CC4(C)C)O)C)\C |
prostaglandin D2 | CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)O)O |
3'-beta-Sialyl-beta-lactose | CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O |
(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid | CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)NC(=O)[C@H](C)N |
Diethylstilbestrol | CC/C(=C(/CC)\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O |
7-cyano-2,3,4,5-tetrahydro-1-(1H-imidazol-4-ylmethyl)-3-(phenylmethyl)-4-(2-thienylsulfonyl)-1H-1,4-benzodiazepine | C1[C@H](N(CC2=C(N1CC3=CN=CN3)C=CC(=C2)C#N)S(=O)(=O)C4=CC=CS4)CC5=CC=CC=C5 |
N-Acetyl-L-methionine | CC(=O)N[C@@H](CCSC)C(=O)O |
(Z,Z)-4-Hydroxy-N,N,N-trimethyl-10-oxo-7-[(1-oxo-9-octadecenyl)oxy]-3,5,9-trioxa-4-phosphaheptacos-18-EN-1-aminium-4-oxide | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC |
(S)-Wiskostatin | CN(C)C[C@@H](CN1C2=C(C=C(C=C2)Br)C3=C1C=CC(=C3)Br)O |
7,8-Didemethyl-8-hydroxy-5-deazariboflavin | C1=CC(=O)C=C2C1=CC3=C(N2C[C@@H]([C@@H]([C@@H](CO)O)O)O)NC(=O)NC3=O |
beta-D-altropyranose | C([C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O)O |
(2R,4S)-2-Methyl-2,3,3,4-tetrahydroxytetrahydrofuran | C[C@@]1(C([C@H](CO1)O)(O)O)O |
(1S,2R)-tranylcypromine(1+) | C1[C@@H]([C@H]1[NH3+])C2=CC=CC=C2 |
alpha-D-kanosamine(1+) | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)[NH3+])O)O |
1,3-Diamino-4,5,6-trihydroxy-cyclohexane | C1[C@H]([C@@H](C([C@@H]([C@H]1[NH3+])O)O)O)[NH3+] |
2,6-diamino-2,3,6-trideoxy-alpha-D-glucose(2+) | C1[C@H]([C@H](O[C@@H]([C@H]1O)C[NH3+])O)[NH3+] |
2,6-diamino-2,3,6-trideoxy-alpha-D-glucose | C1[C@H]([C@H](O[C@@H]([C@H]1O)CN)O)N |
[(2R)-3-[[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate | C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O1)C(C)C)CC3=CC=C(C=C3)O)C)CC(C)C)O)CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](COS(=O)(=O)O)O |
Epothilone A | C[C@H]1CCC[C@@H]2[C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C |
Eptifibatide | C1C[C@H]2C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CC3=CNC4=CC=CC=C43)CC(=O)O)CCCCN=C(N)N)C(=O)N |
Glutathione amide | C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)N)[C@@H](C(=O)O)N |
alpha-Tyvelopyranose | C[C@@H]1[C@H](C[C@@H]([C@H](O1)O)O)O |
5-Aminoimidazole ribonucleoside | C1=C(N(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N |
(2S,3S)-trans-2,3-Dihydro-3-hydroxyanthranilic acid | C1=C[C@@H]([C@H](C(=C1)C(=O)O)N)O |
(2R,3R,4S)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid | C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O |
2-deoxy-4-O-(4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl)-2-(sulfoamino)-alpha-D-glucopyranose | C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O)CO)C(=O)O |
3-Thiaoctanoyl-coenzyme A | CCCCCSCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O |
N-Carbamyl-D-methionine | CSCC[C@H](C(=O)O)NC(=O)N |
N-carbamoyl-D-valine | CC(C)[C@H](C(=O)O)NC(=O)N |
methyl 2-acetamido-2-deoxy-alpha-D-galactopyranoside | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC)CO)O)O |
(S)-2-methylbutanoic acid | CC[C@H](C)C(=O)O |
1-Hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC |
beta-(1->4)-Galactotriose | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O |
Galactobiose | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O |
3,6-anhydro-alpha-L-galactopyranose | C1[C@H]2[C@H]([C@@H](O1)[C@@H]([C@@H](O2)O)O)O |
(2R)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid | C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl |
Haloxyfop-P | C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl |
Purvalanol B | CC(C)[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=C(C=C3)C(=O)O)Cl |
Non-2-en-4-one | CCCCCC(=O)/C=C/C |
Tetrastearoylcardiolipin | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC |
1-Octadecanoyl-2-eicosanoyl-sn-glycero-3-phosphoethanolamine | CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN |
1-Hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) | CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](CO)O |
UDP-N-acetyl-alpha-D-mannosamine | CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O |
3-Hydroxypropenoate | C(=C/O)\C(=O)O |
trans-Zeatin | C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO |
Cyclo(his-pro) | C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CC3=CN=CN3 |
Cyclo-(L-arginine-L-proline) inhibitor | C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CCCN=C(N)N |
(3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine | C1C[C@H](CN(C1)C2CCN(CC2)C(=O)C3=C4C=CC=CC4=CC5=CC=CC=C53)C(=O)N6CCOCC6 |
Hexanoyl-coenzyme a | CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O |
Lactobionic acid delta-lactone | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC(=O)[C@@H]([C@H]2O)O)CO)O)O)O)O |
(S)-dihydrolipoic acid | C(CCC(=O)O)C[C@@H](CCS)S |
D-Glycero-D-mannopyranose-7-phosphate | C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O)OP(=O)(O)O |
Alitretinoin | CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C\C(=O)O)\C)/C |
Glutamine hydroxamate | C(CC(=O)NO)[C@@H](C(=O)O)N |
Dithymidine phosphate | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3CO)N4C=C(C(=O)NC4=O)C)O |
Androstanol | C[C@@]12CCC[C@H]1[C@@H]3CC[C@H]4C[C@@H](CC[C@@]4([C@H]3CC2)C)O |
L-Cycloserine | C1[C@@H](C(=O)NO1)N |
Demoxytocin | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N |