title
stringlengths 5
196
| isomeric_smiles
stringlengths 44
100
| labels
int64 0
1
|
|---|---|---|
9-Fluoro-16alpha-hydroxyandrost-4-ene-3,11,17-trione | CC(C)C[C@@H](C(=O)NC(C(=O)NC)C(C)(C)C)NC(=O)C(CCN1C(=O)CCC1=O)S | 0 |
Nandrolone cypionate | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=C(C=C3)N)C(=O)O)C | 0 |
Streptamine 4-phosphate | C(C[C@@H](C(=O)O)NC(=O)CNC(=O)CN)CNC(=O)CP(=O)(O)O | 0 |
N6,N6-Dimethyladenosine | C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C | 0 |
2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose | CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4[C@H](O3)O)OC)OC | 0 |
Lycopene | C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)[C@H](C[C@H]2O)O)C(=C)C(=O)O3 | 0 |
Tolypodiol | C[C@H]1[C@H]2CC3=C([C@@]1(CCN2CCC4=CC=CC=C4)C)C=C(C=C3)O | 0 |
Methyl lactoside | C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O | 0 |
Formylmethionyl-leucyl-phenylalanine methyl ester | C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)Br | 0 |
Triiodothyronine sulfate | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C | 0 |
Isolariciresinol, (+)- | CC(C)CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C | 0 |
3beta,12alpha-Dihydroxy-5beta-cholan-24-oic Acid | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)[N+](=O)[O-])O | 0 |
Hodgkinsine | CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC(=C(C=C54)OC)O)OCO3 | 0 |
Triptonoterpenol | COC1=C(C=CC(=C1)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O | 0 |
Ergolide | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC=CC=C2[N+](=O)[O-])CO)O)O | 0 |
Leptophylloside | C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)N)NC(=O)N2 | 0 |
Scutellarin | CCCCCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H](C1=CC=C(C=C1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl | 0 |
Doxifluridine | C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN)O | 0 |
delta9-Tetrahydrocannabinolic acid | CN1[C@@H]2CC[C@H]1CC(C2)OC3C4=CC=CC=C4CCC5=CC=CC=C35 | 0 |
Cellobiono-1,5-lactone | C1C[C@]([C@H]2[C@@H]1[C@@H]2C(=O)O)(C(=O)O)N | 0 |
Tyrosine-4-azobenzenearsonate | C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)O | 0 |
Deutzioside | CC(C)[C@@H](C(=O)NC(C(C[C@H]1CN2[C@@H](O1)CC2=O)O)C(=O)O)N | 0 |
Phenylalanyl-prolyl-alanine | CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC | 0 |
Allopregnane-3alpha,20alpha-diol | C1=CC(=CN=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)O)O)O | 0 |
Cholesta-1,4-dien-3-one | CN1[C@H](CCC[C@H]1C[C@@H](C2=CC=CC=C2)O)C[C@H](C3=CC=CC=C3)O | 0 |
Veraguensin | CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O | 0 |
Sesaminone | 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 | 0 |
3alpha,7beta-Dihydroxy-12-oxo-5beta-cholan-24-oic Acid | C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)N | 0 |
O-(2-Acetamido-2-deoxy-alpha-D-galactopyranosyl)-L-serine | 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 | 0 |
7alpha-Hydroxy-5beta-cholan-24-oic Acid | C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC(=O)O4)C)O | 0 |
Chloramphenicol | C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O | 0 |
Algestone acetophenide | CC(=O)N[C@@H](CSCC1=C(C=C2C(=O)C=C(C(=O)C2=C1O)CO)OC)C(=O)O | 0 |
6-(Dibromomethylene)testosterone | CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](C)NC(=O)CN | 0 |
Glaucine | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4)O)CO)C | 0 |
Hydantocidin | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3(CCCCC3)N)C(=O)O)C | 0 |
Megestrol | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)O)N)CO)O)O | 0 |
Cephaloglycin | C(CC(CN)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](C(=O)O)N | 0 |
Cetadiol | C1CCN2C[C@H]3C[C@H]([C@@H]2C1)C(=O)N4[C@@H]3CCCC4 | 0 |
D-Phe-Pro-Arg-CH2Cl | C[C@H]1[C@@H]([C@](C[C@H]([C@]2([C@H]3[C@@]1(CCC2C)CCC3=O)C)OC(=O)CO)(C)C=C)O | 0 |
Reduced-(S)-usnate | C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)[O-] | 0 |
15-Hydroxytestosterone | CC1=CC(=CC(=C1C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@H]4[C@@H]3CC(C4)(C)C)C(=O)O)O)C)O)O | 0 |
Taxa-4(20),11(12)-dien-5alpha-yl acetate | C([C@@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O)O | 0 |
Pregn-5-ene-3,20-dione | COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O | 0 |
Arginylproline | CC(=CCC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)CC=C(C)C)O)C | 0 |
Testosterone Propionate | C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N | 0 |
(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoic Acid | C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CCCN=C(N)N)N | 0 |
dTDP-4-dehydro-6-deoxy-D-galactose | C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@H]([C@H]2O)O)O)CO)O)O)O)O | 0 |
3-[(3aS,4R,5R,8aR)-4-hydroxy-5,7-dimethyl-3-methylidene-2-oxo-4,5,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]propyl acetate | CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)OC)N)O | 0 |
Resiniferonol | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C4=C5C(=CC(=C4C3=O)O)C[C@@](CC5=O)(C)O)O)O)O | 0 |
Secoxyloganin | CC(=O)C1=C([C@@]2([C@@H](CC3=CC4=CC(=CC(=C4C(=C3C2=O)O)O)O)[C@@H](C1=O)OC)O)O | 0 |
Captopril disulphide | CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC | 0 |
Samandenone | CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)OC | 0 |
20,22-Dihydrodigoxigenin | CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)OC(=O)C)OC(=O)C | 0 |
10-Hydroxyloganin | C1=COC(=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O | 0 |
d-Myo-inositol-1,4,5-triphosphate | C[C@@]12CC[C@@H](C([C@@H]1CC3=CC(=C(C=C3O2)Br)O)(C)C)Br | 0 |
3beta,7alpha-Dihydroxy-5beta-cholan-24-oic Acid | CC1=CC2=C(C3=C([C@@H]([C@H]2O)O)C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC(=C5)OC)O)OC)C(=C1C(=O)NC(C)C(=O)O)O | 0 |
Anolobine | C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)CO | 0 |
Hamaudol | [C@@H]1([C@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O | 0 |
Argiotoxin 659 | C[C@@]12CC[C@H](O[C@H]1CC[C@]3([C@H]2CC[C@@H]4[C@@]3(C5=C(C4)C6=CC=CC=C6N5)C)C)C(C)(C)O | 0 |
Bepotastine besilate | C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O)CCC4=C3C=CC(=C4)O | 0 |
Ustiloxin D | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O | 0 |
Talaromycin A | C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O | 0 |
Naphthgeranine A | CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C | 0 |
Nandrolone cyclohexylpropionate | CC1=CC(=CC(=C1C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@]4([C@@H]3CC(C4)(C)C)O)C=O)O)C)O)O | 0 |
3-Methoxyestra-2,5(10)-dien-17beta-ol | CC1([C@H]2CCC(=C[C@H]2C3=C(O1)C(=O)C4=C(C3=O)C=C(C=C4O)O)CO)C | 0 |
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid | CC(C)[C@H]1C(=O)N[C@@H](CC2=CNC3=C(C=CC(=C23)N1C)C(C)(C)C=C)CO | 0 |
Tamsulosin | C1=CC(=O)N(C1=O)CCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N | 0 |
(3-heptyl-5-hydroxyphenyl) 2-[(2S,3R,4R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-heptyl-4-hydroxybenzoate | CCC1=C2CN3C(=CC(=C(C3=O)CO)[C@@](CC)(C(=O)O)O)C2=NC4=C1C=C(C=C4)O | 0 |
6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-isobenzofuran-1-one | C(CCN[C@@H](CCC(=O)O)C(=O)O)C[C@@H](C(=O)O)N | 0 |
Vitamin e succinate | CCCCCC1=CC(=C(C(=C1C(=O)O)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O | 0 |
(3r)-4-(Trimethylammonio)-3-(undecanoyloxy)butanoate | C[C@@H]1CC2=C([C@H](N1)C)C(=C(C=C2)C3=C4C=CC=C(C4=C(C=C3C)OC)OC)O | 0 |
Florilenalin | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C | 0 |
Isomaltose | C[C@H]1CCCC2=C[C@H]3[C@@H](C[C@]12C)C(=C)C(=O)O3 | 0 |
N-Acetyl-Neuraminic Acid | COC1=C2C3=C(CCN[C@H]3CC4=CC(=C(C=C4O2)OC)OC)C=C1 | 0 |
4''-Methylepigallocatechin gallate | CO[C@@H]1C[C@@]23C(=C[C@@H]1O)CCN2CCC4=CC(=C(C=C34)OC)OC | 0 |
Crinamidine | CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4OC3=C(C=C2)O)OC)OC | 0 |
6,7-Dimethyl-8-ribityllumazine | C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)Cl)C | 0 |
Wyosine | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC | 0 |
Galactose 6-sulfate | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OCC(=O)O | 0 |
methyl (2S)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate | CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](COP(=O)(O)O)O)O)(C(=O)O)O)O | 0 |
1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione | CC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)OC(=O)C)O | 0 |
5alpha-Androstane | CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5O)OC)C)O)OC | 0 |
Cularine | C[N+]1(CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3)C | 0 |
Asn-Gln | C[C@]12CCCC([C@@H]1CC=C3[C@@H]2C(=O)OC3)(C)C | 0 |
2-Hydroxyethyl dihydrothiachrome diphosphate | C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N | 0 |
(2r)-3-{[(S)-(2-Aminoethoxy)(Hydroxy)phosphoryl]oxy}-2-(Tetradecanoyloxy)propyl Octadecanoate | C(=O)[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O | 0 |
Obeticholic Acid | C1N=CC=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O | 0 |
(South)-methanocarba-thymidine | C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=O)N3)NC2=O)O)O)OP(=O)(O)O | 0 |
Glycitin | C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O | 0 |
Hamacanthin B | C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)OP(=O)(O)O)O)O)O)O | 0 |
p-Nitrophenyl alpha-D-xylopyranoside | C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O | 0 |
4-Nitrophenyl beta-D-glucopyranosiduronic acid | CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1=O)CO)O)O | 0 |
(R)-2-Acetamido-3-O-(1-carboxyethyl)-2-deoxy-D-glucose | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)OP(=O)(O)O)O)O | 0 |
Pyrindamycin A | C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O | 0 |
(2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-ol | C[C@@H]1CN(C[C@@H](N1)C)C2=C(C3=C(C(=C2F)F)C(=O)C(=CN3C4CC4)C(=O)O)F | 0 |
Tyrosyl-prolyl-tryptophyl-threonine | C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O | 0 |
alpha-L-Galactopyranose | CN1CCC2=CC(=C(C=C2[C@@H]3[C@@H]1CCC4=CC=CC=C34)O)Cl | 0 |
Aglafoline | CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)C | 0 |
Dihydrogriesenin | C1[C@@H](O[C@H]2[C@@]1(C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C=CC(=C5C4=O)O)O)O)O | 0 |
3,3'-Neotrehalosadiamine | C[C@@H]1C[C@H]2[C@H]3[C@@H]([C@@H]4[C@]25CCCN(C5=C1)CCC4)[C@@H](C(=O)O3)[C@@H](C)O | 0 |