title
stringlengths 5
196
| isomeric_smiles
stringlengths 44
100
| labels
int64 0
1
|
|---|---|---|
Cloxacillin | CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O | 1 |
3,5-Diiodo-L-thyronine | C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I | 1 |
3,6-Dimethoxyestra-1,3,5(10),6,8-pentaene-17beta-carboxylic acid methyl ester | C[C@]12CCC3=C4C=CC(=CC4=C(C=C3[C@@H]1CC[C@@H]2C(=O)OC)OC)OC | 1 |
Cylindrin | CC(C)[C@@H]1CC[C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC)C)C)C)C | 1 |
Cassyfiline | CN1CC[C@@]23[C@@]1(CCC4=C2C(=C(C=C4)OC)O)C(=C(C(=O)C3)OC)OC | 0 |
Imidazoleacetic acid riboside | C[C@]12CC[C@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)(C)C(=O)O | 0 |
Cyclolaudenol | C[C@]1(CC[C@H]2[C@H]1C[C@H]3[C@H](CC2=C)OC(=O)C3=C)O | 0 |
Kobusin | C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=CC=C3)O)O)O)O)O)O | 0 |
Tarennoside | C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N)O | 0 |
Tryptoquivaline H | CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C | 0 |
Vestitol, (-)- | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]4(C3=CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O | 0 |
12alpha-Hydroxy-5beta-pregnane-3,20-dione | CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)CC=C | 0 |
Elephantopin | C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)N2C[C@H](C[C@H]2C(=O)[O-])SC3=CC=CC=C3 | 0 |
Eremophilenolide | 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.Cl | 0 |
Trehalosamine | CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O.Cl | 0 |
Octanoylglucuronide | CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O | 0 |
5-Iodo-2'-deoxycytidine | C[C@]12CCC(=O)C(C1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)(C)C | 0 |
Thalmidine | C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O | 0 |
S-Adenosyl-3-thiopropylamine | COC(=O)[C@@H]([C@H](C1=CC=CC=C1)NC(=O)C2=CC=CC=C2)O | 0 |
Penaresidin | COC1=C(C=C(C=C1)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O)OC | 0 |
Corytuberine | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C | 0 |
S-(2,4-dinitrophenyl)glutathione | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC | 0 |
s-(p-Nitrobenzyl)glutathione | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)O | 0 |
4-Chlorodehydromethyltestosterone | C[C@H]1CC2=C([C@H](O1)C)C(=O)C3=C(C2=O)C=CC=C3OC | 0 |
Epsilon-rhodomycinone | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=CC(=O)CC[C@]34C | 0 |
26-Hydroxycholesterol | CC(C)([C@@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O | 0 |
3',5'-Cyclic dAMP | COC(=O)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 | 0 |
alpha-D-glucosamine 1-phosphate | CSC(=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 |
Spaglumic acid | C1C[C@H]2C=C3[C@@H]4[C@@H]([C@H]2NC1)C5=CC6=C(C=C5CN4CC3O)OCO6 | 0 |
2'-Deoxyadenosine-5'-diphosphate | CO[C@@H]1C[C@@H]2[C@@]3([C@@H](CN2CC4=C(C5=C(C=C43)OCO5)OC)O)[C@@H]6[C@H]1O6 | 0 |
Imipenem | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C | 0 |
4-Nitrophenyl-3-ketovalidamine | C1=CC(=C(C=C1[C@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O | 0 |
6-Bromo-2-naphthyl 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 | 0 |
Sigmoidin B | CC(C)C[C@@H](C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)OC(C)(C)C | 0 |
Efavirenz | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)N)O.CS(=O)(=O)O.O.O | 0 |
Nelfinavir | C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N | 0 |
beta-D-glucopyranose | C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OS(=O)(=O)O | 0 |
2-acetamido-2-deoxy-D-gluco-hexopyranosyl-(1->2)-D-manno-hexopyranose | CCN(CCCCCC(C)(C)F)CCC[C@@H](C1=CC=C(C=C1)NS(=O)(=O)C)O | 0 |
(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine | C[C@H]([C@@H](C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)O)NC(=O)C1=C(C(=CC=C1)O)O)O | 0 |
Fecosterol | CCC(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OC(=O)CC)C)C | 0 |
Dexamethasone valerate | CC(C)CC(=O)C1=C(C(=C([C@@](C1=O)(CC=C(C)C)O)O)CC=C(C)C)O | 0 |
beta-Dichroine | C1=CC(=CC=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O | 0 |
Mevastatin | CC1([C@H]2[C@H]([C@@H]3[C@H]2OC4=NC5=C(C=CC(=C5OC)OC)C(=C34)OC)C6=C(O1)C7=CC=CC=C7NC6=O)C | 0 |
Norbuprenorphine | 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 | 0 |
Carolinianine | COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC=O | 0 |
Gyrocarpine | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O | 0 |
D-tagatose 6-phosphate | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)O)CC=C4[C@@]3(CC[C@@H](C4)O)C | 0 |
Bohemamine | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C(=O)O)O)C)C | 0 |
Dehydrocoformycin | CN(CCC(CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)N)C(=N)N | 0 |
Pentostatin | C[C@H]1C[C@@H]2[C@H](C[C@]3([C@H]1CCC3=O)C)C(=C)C(=O)O2 | 0 |
Digalacturonic acid | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)C(=O)O | 0 |
Z-Arg-Arg-AMC | C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)[C@@H](C(=O)O)N)O)O)CO | 0 |
2-[[(5S,6S)-1,5,6,9,14-pentahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid | C[C@H]1[C@@H](CCC2=CC(=O)[C@]3([C@@H]([C@]12C)O3)C(=C)CO)O | 0 |
1,7-Dimethylguanosine | C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@@H](CCC4)CN2C(=O)C1 | 0 |
Brexanolone | CC1=C([C@@H](C(=C(N1)C)C(=O)O[C@H]2CCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC | 0 |
Allopregnanolone | CC1=C([C@@H](C(=C(N1)C)C(=O)O[C@H]2CCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC.Cl | 0 |
Tenulin | C[C@@H]1[C@@H]2CC[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C | 0 |
5alpha-Androstan-17beta-ol propionate | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@](C31)([C@]5(CC[C@H]6C[C@@H]4[C@@H]5[C@H]6O)O)O)O)C | 0 |
9alpha-Fluoro-6alpha-methylprednisolone | C1CC(=O)N[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O | 0 |
11beta-Hydroxyestradiol | C1=CC(=O)C=C2C1=CC3=C(N2C[C@@H]([C@@H]([C@@H](CO)O)O)O)NC(=O)NC3=O | 0 |
2-acetamido-2-deoxy-6-O-phosphono-alpha-D-mannopyranose | C([C@@H]1[C@@H]([C@@H]([C@@](O1)(CO)O)O)O)OP(=O)(O)O | 0 |
Omacetaxine Mepesuccinate | CC1=CC2=C(C(=C1)O)OC3=C(C(=C(C=C3)[C@H](CC(C)C)O)OC)C(=O)OC2 | 0 |
Ibogamine | C[C@H]1[C@@H]([C@@H](O[C@@H]1C2=CC(=C(C=C2OC)OC)OC)C)C3=CC(=C(C=C3OC)OC)OC | 0 |
Levomethadyl acetate | CC1=CC(=O)C2=C(O1)C=C3C=CC=C(C3=C2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O | 0 |
4-(4-Styryl-phenylcarbamoyl)-butyric acid | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)N | 0 |
Doconexent | C([C@@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)OP(=O)(O)O | 0 |
Fructose 1,6-bisphosphate | CC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]2([C@H]1O)C | 0 |
24-Nor-5beta-cholane-3alpha,7alpha,12alpha-triol | CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC)OC | 0 |
Punctaporonin F | CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC | 0 |
Sigmoidin D | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)F)C)C | 0 |
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(3-oxocyclopenten-1-yl)oxy-3,4-dihydrochromene-6-carbonitrile | CC(=O)[C@H]1CC[C@@H]2[C@@]1(C=C[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C | 0 |
Decaline | C[C@@H](CCCCCCCCCCCCC[C@H]1[C@@H](C(=C)C(=O)O1)C(=O)O)O | 0 |
Methyl (1R,12S,20R)-12-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate | CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=C(Br)Br)C4=CC(=O)CC[C@]34C)C | 0 |
Prulaurasin | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@H]4[C@@]3(CC[C@H](C4)O)C)C | 0 |
Epiyohimbol | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)OC)OC | 0 |
Capnoidine | CS(=O)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O | 0 |
Lorazepam glucuronide | CN1CCC2=C3[C@@H]1CC4=CC5=C(C=C4OC3=C(C=C2)O)OCO5 | 0 |
Sertraline Hydrochloride | C[C@@H]1[C@@H]2[C@H](C[C@]3([C@@H](O3)[C@H]4[C@H](O4)C5=C[C@H]2OC5=O)C)OC1=O | 0 |
3-Methoxy-androsta-3,5-diene-7,17-dione | C1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O | 0 |
Clostebol acetate | CO[C@@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2CC4=CC5=C(C=C34)OCO5)O | 0 |
Tibolone | CC[C@@H]1CCCNC(=O)[C@@H](CCC[C@@H](CC[C@H]1O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)N)O)C)CC | 0 |
Estramustine Phosphate Sodium | C[C@H]1CCC(=O)[C@](C[C@@H]([C@@H]2[C@@H]([C@H]1O)OC(=O)C2=C)OC(=O)C(=C)C)(C)OC(=O)C | 0 |
11-O-Demethyl-7-methoxypradimicinone II | C[C@@]1(CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O | 0 |
Alitretinoin | C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)CN | 0 |
D-Ribulose 1,5-bisphosphate | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C | 0 |
Piclidenoson | C[C@@H]([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)C(CCC(C)C)O | 0 |
3-Methyl-19-nor-17alpha-pregna-1,3,5(10)-trien-17-ol | [C@H]1([C@@H](C([C@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O | 0 |
Osaterone acetate | CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)O)OC)OC)OC | 0 |
2-Deoxy-2-Acetamido-Beta-D-Galactose-4-Sulfate | C1=CC(=C(C=C1[C@@H]2[C@H]([C@H](C3=C(C=C(C=C3O2)O)O)O)O)O)O | 0 |
2-(Hexadecanoyloxy)-1-[(phosphonooxy)methyl]ethyl hexadecanoate | C1=CC=C(C(=C1)C=CC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O | 0 |
2-[(Hydroxy{[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-1-[(palmitoyloxy)methyl]ethyl heptadecanoate | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H]([C@H]4O)F)C | 0 |
6-(alpha-D-glucosaminyl)-1D-myo-inositol | C[C@@]1(CC[C@]2(C(=C[C@@H]3[C@@H]4[C@@]2(CCC[C@@]4(C(=O)O3)C)C)C1)O)CCOS(=O)(=O)[O-] | 0 |
2-Deoxy-2-fluoro-beta-D-mannose | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6)OC)O3)OC)O)OC | 0 |
Ulipristal Acetate | CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C=CC(=O)O4)C)C | 0 |
Nitropeptin | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)C4=CC=CC=C4)CC5=CC(=O)CC[C@]35C | 0 |
(5R,5aR,8aR,9S)-9-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F | 0 |
Picrocrocin | C1=C(C=C(C(=C1O)O)O)[C@@H]2[C@H]([C@H](C3=C(C=C(C=C3O2)O)O)O)O | 0 |
beta-COLUBRINE | CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)NN.C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O | 0 |
Erysonine | CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C | 0 |
Perhydroazepino-N-carbonyl-L-Leu-D-Trp-D-Trp | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)OC)OC)OC | 0 |