title
stringlengths 4
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| isomeric_smiles
stringlengths 5
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|---|---|
Biotin sulfone | C1[C@H]2[C@@H]([C@@H](S1(=O)=O)CCCCC(=O)O)NC(=O)N2 |
D-Aspartic acid | C([C@H](C(=O)O)N)C(=O)O |
Erythromycin C | CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O |
Chloramphenicol 3-acetate | CC(=O)OC[C@H]([C@@H](C1=CC=C(C=C1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl |
Acetaminophen glucuronide | CC(=O)NC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O |
Chloramphenicol stearate | CCCCCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H](C1=CC=C(C=C1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl |
(9S)-9-Amino-9-deoxoerythromycin | CC[C@@H]1[C@@]([C@@H]([C@H]([C@H]([C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)N)C)O)(C)O |
Erythromycin A enol ether | CC[C@@H]1[C@@]([C@@H]([C@H](C2=C(C[C@@](O2)([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)C)C)C)O)(C)O |
Acetaminophen mercapturate | CC(=O)NC1=CC(=C(C=C1)O)SC[C@@H](C(=O)O)NC(=O)C |
Doxorubicinol | C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)([C@H](CO)O)O)N)O |
Acetaminophen cysteine | CC(=O)NC1=CC=C(C=C1)SC[C@@H](C(=O)O)N |
3-(Glutathion-S-yl)acetaminophen | CC(=O)NC1=CC(=C(C=C1)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N |
14-Hydroxyclarithromycin | C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]2(C)OC)C)C)O)(C)O)C(C)O)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O)N(C)C |
Clarithromycin | CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O |
Hydrocortamate | CCN(CC)CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O |
2-acetamido-2-deoxy-alpha-D-galactopyranose | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O |
Asperuloside | CC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
Isopinocamphone | C[C@H]1[C@@H]2C[C@@H](C2(C)C)CC1=O |
alpha-Lactose | 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 |
(R)-(-)-2-Butanol | CC[C@@H](C)O |
4-nitrophenyl 2-acetamido-2-deoxy-beta-D-galactopyranoside | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OC2=CC=C(C=C2)[N+](=O)[O-])CO)O)O |
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid | C(=O)[C@@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)O |
(2s)-2-(2,4-Dichlorophenoxy)propanoic acid | C[C@@H](C(=O)O)OC1=C(C=C(C=C1)Cl)Cl |
D-Methionine | CSCC[C@H](C(=O)O)N |
1,6-di-O-phosphono-D-fructose | C([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)OP(=O)(O)O |
5-Bromo-4-chloroindol-3-yl-beta-D-glucopyranoside | C1=CC(=C(C2=C1NC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl)Br |
6-Bromo-2-naphthyl beta-D-glucopyranoside | C1=CC2=C(C=CC(=C2)Br)C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
6-Bromo-2-naphthyl beta-D-galactopyranoside | C1=CC2=C(C=CC(=C2)Br)C=C1O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O |
(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal | C([C@@H]([C@H]([C@H]([C@@H](C=O)O)O)O)O)O |
Dehydrojuvabione | C[C@H](CC(=O)C=C(C)C)[C@@H]1CCC(=CC1)C(=O)OC |
L-Alanyl-L-tryptophan | C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)N |
(2s)-2-(4-Chloro-2-methylphenoxy)propanoic acid | CC1=C(C=CC(=C1)Cl)O[C@@H](C)C(=O)O |
4-Hydroxy-l-tryptophan | C1=CC2=C(C(=C1)O)C(=CN2)C[C@@H](C(=O)O)N |
2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-, (1R,6S)-rel- | CC1=C[C@@H]([C@@H](CC1)C(C)C)O |
trans-Piperitol | CC1=C[C@@H]([C@H](CC1)C(C)C)O |
L-Alanyl-L-methionine | C[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)N |
Epidepride | CCN1CCC[C@H]1CNC(=O)C2=C(C(=CC(=C2)I)OC)OC |
Alpha-Tocopherol Acetate | CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)C)C |
(R)-aminoglutethimide | CC[C@@]1(CCC(=O)NC1=O)C2=CC=C(C=C2)N |
Bisnorbiotin | C1[C@H]2[C@@H]([C@@H](S1)CCC(=O)O)NC(=O)N2 |
Cuparene | CC1=CC=C(C=C1)[C@@]2(CCCC2(C)C)C |
Tyrosylleucine | CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)N |
Phenyl beta-D-glucopyranosiduronic acid | C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O |
3-(Allylsulphinyl)-L-alanine | C=CCS(=O)C[C@@H](C(=O)O)N |
7-(alpha-D-Glucopyranosyloxy)-4-methyl-2H-1-benzopyran-2-one | CC1=CC(=O)OC2=C1C=CC(=C2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
coenzyme A | CC(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)[C@H](C(=O)NCCC(=O)NCCS)O |
Loganin | C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
Lamprolobine | C1CCN2CCC[C@@H]([C@H]2C1)CN3C(=O)CCCC3=O |
Ethylhydrocupreine | CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OCC)O |
Convicine | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(NC(=O)NC2=O)N)O)O)O)O |
N-(N-L-Leucylglycyl)-L-leucine | CC(C)C[C@@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)N |
N-Formyl-L-aspartic acid | C([C@@H](C(=O)O)NC=O)C(=O)O |
N-Acetyl-L-alanine | C[C@@H](C(=O)O)NC(=O)C |
N-Glycyl-L-isoleucine | CC[C@H](C)[C@@H](C(=O)O)NC(=O)CN |
Valproic acid glucuronide | CCCC(CCC)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O |
Trp-tyr | C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)N |
O-Methylserine | COC[C@@H](C(=O)O)N |
Dihydromethysticin | COC1=CC(=O)O[C@H](C1)CCC2=CC3=C(C=C2)OCO3 |
Leucyl-leucyl-tyrosine | CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N |
Trp-Trp | C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O)N |
beta-D-Glucopyranoside, 5-methyl-2-(1-methylethyl)phenyl | CC1=CC(=C(C=C1)C(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
Gentiopicrin | C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
1-O-alpha-D-Glucopyranosyl-D-mannitol | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O |
L-Methionine sulfoximine | CS(=N)(=O)CC[C@@H](C(=O)O)N |
Nicotine | CN1CCC[C@H]1C2=CN=CC=C2 |
p-Nitrophenyl 6-deoxy-beta-L-galactopyranoside | C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC2=CC=C(C=C2)[N+](=O)[O-])O)O)O |
Loganic acid | C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
Altersolanol A | C[C@]1([C@@H]([C@H](C2=C([C@H]1O)C(=O)C3=C(C2=O)C(=CC(=C3)OC)O)O)O)O |
(+)-Dihydrocarveol | C[C@H]1CC[C@@H](C[C@@H]1O)C(=C)C |
D-4-Hydroxyphenylglycine | C1=CC(=CC=C1[C@H](C(=O)O)N)O |
Abn-cbd | CCCCCC1=C(C(=CC(=C1)O)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C |
(3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one | C([C@H]([C@H]([C@H](C(=O)CO)O)O)O)O |
Cherylline | CN1C[C@H](C2=CC(=C(C=C2C1)O)OC)C3=CC=C(C=C3)O |
L-Talose | C([C@@H]([C@H]([C@H]([C@H](C=O)O)O)O)O)O |
p-Nitrophenyl 2-acetamido-2-deoxy-alpha-D-galactopyranoside | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC2=CC=C(C=C2)[N+](=O)[O-])CO)O)O |
L-Ribose | C([C@@H]([C@@H]([C@@H](C=O)O)O)O)O |
Cinchonan-9-ol, (9S)- | C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O |
D-Iditol | C([C@H]([C@@H]([C@H]([C@@H](CO)O)O)O)O)O |
N-Carbamoyl-L-cysteine | C([C@@H](C(=O)O)NC(=O)N)S |
D-Allothreonine | C[C@H]([C@H](C(=O)O)N)O |
N-Methyl-L-histidine | CN[C@@H](CC1=CN=CN1)C(=O)O |
2-Acetamido-2-deoxy-D-galactonolactone | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1=O)CO)O)O |
Moexipril | CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC(=C(C=C3C[C@H]2C(=O)O)OC)OC |
Tandospirone | C1C[C@H]2C[C@@H]1[C@H]3[C@@H]2C(=O)N(C3=O)CCCCN4CCN(CC4)C5=NC=CC=N5 |
Tiagabine Hydrochloride | CC1=C(SC=C1)C(=CCCN2CCC[C@H](C2)C(=O)O)C3=C(C=CS3)C.Cl |
2-Naphthyl alpha-D-glucopyranoside | C1=CC=C2C=C(C=CC2=C1)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
Sambunigrin | C1=CC=C(C=C1)[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
Terreic acid | CC1=C(C(=O)[C@H]2[C@@H](C1=O)O2)O |
Prednisone acetate | CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)O |
Smilagenin | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 |
Sennoside B | C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@H]5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O |
17alpha-Hydroxypregnenolone | CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O |
Hecogenin | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 |
beta-Thujone | C[C@H]1[C@H]2C[C@]2(CC1=O)C(C)C |
beta-EUDESMOL | C[C@]12CCCC(=C)[C@@H]1C[C@@H](CC2)C(C)(C)O |
Aucubin | C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
Ecgonine | CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)O)C(=O)O |
Lupinine | C1CCN2CCC[C@H]([C@H]2C1)CO |
3-[(2S)-pyrrolidin-2-yl]pyridine | C1C[C@H](NC1)C2=CN=CC=C2 |
epi-Coprostanol | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C |
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