title
stringlengths 5
196
| isomeric_smiles
stringlengths 44
100
| labels
int64 0
1
|
|---|---|---|
D-galactonolactone | C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)OP(=O)(O)O | 0 |
Punctaporonin D | [C@@H]1([C@@H]([C@H](OC([C@@H]1O)OP(=O)(O)O)C(=O)O)O)O | 0 |
17-Vinylestradiol 3-methyl ether | C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O | 0 |
Dracorubin | CC[C@H](CC[C@@H](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)C(C)C | 0 |
[2-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]ethyl]phosphonic acid | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OC(=O)C5=CC=CC=C5)C | 0 |
3,5-Dinitro-L-tyrosine | C([C@@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O | 0 |
Mometasone | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C | 0 |
Epigallocatechin Gallate | C1=CC(=C(C=C1[C@@H]2[C@@H](C(=O)C3=C(O2)C=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O | 0 |
5-Bromo-4-chloro-3-indolyl beta-galactoside | C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)[C@@H](C)O | 0 |
Cifostodine | CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O | 0 |
(1R,2R)-2-amino-1-(4-nitrophenyl)propane-1,3-diol | C1=C(C=C(C2=C1C(=O)C3=CC(=C(C(=C3C2=O)O)[C@H](CCO)CO)O)O)O | 0 |
(+)-Medicarpin | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4[N+](=O)[O-])O | 0 |
Tryptoquivaline F | C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)O | 0 |
Estra-1(10),4-diene-2,3,17-trione | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)Cl)C | 0 |
N-Acetyl-D-galactosamine 4-sulfate | C1=CC(=CC=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O | 0 |
Nandrolone Decanoate | CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)N | 0 |
Betaenone B | COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)COC3=O)C5=CC6=C(C=C5)OCO6)OC | 0 |
Acromelic acid B | C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C)S | 0 |
2-O-beta-D-Glucopyranosyl-beta-D-glucopyranose | [3H]CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O | 0 |
Volemitol | C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)C(=O)C(=O)O | 0 |
Coronopilin | C[C@@H]1CC(=O)[C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O | 0 |
Androst-5-ene-3beta,17beta,19-triol | COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O | 0 |
Aspidoalbine | C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)O)O)O)OP(=O)(O)O | 0 |
Aspidofractine | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O | 0 |
Ajmalicine | CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C | 0 |
(8r,9s,10r,13s,14s,17r)-10,13-Dimethyl-7,8,9,10,11,12,13,14,15,16-decahydro-3'h-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3,5'(4'h,6h)-dione | 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 | 0 |
17-Hydroxyandrostan-19-ol-3-one | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C | 0 |
Glyceollin | [C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O.[K+].[K+] | 0 |
(8S,9S,10R,13S,14S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one | CC(=C[C@@H]1[C@H](C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C | 0 |
17beta-Hydroxy-3-methoxyestra-1,3,5(10)-trien-16-one | C[C@H](CC1=C2C3=C(C(=C(C4=C3C5=C6C2=C(C(=O)C=C6OCOC5=CC4=O)C(=C1OC)O)O)OC)C[C@@H](C)O)O | 0 |
Cinnamodial | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@@H](C(=O)[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C | 0 |
Acetaminophen mercapturate | C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)[N+](=O)[O-])O)O)O | 0 |
Hyoscyamine | CC1=CC(=CC2=C1[C@H]3CC[C@]4([C@H]([C@@H]3C=C2)CCC4=O)C)O | 0 |
9alpha-Fluoro-6alpha-methylprednisolone 21-acetate | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC=CC3=CC=CC=C32)CO)O)O | 0 |
21-Acetoxypregnenolone | C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CO)C(=O)O)N | 0 |
2-Cyclopentene-1-carbonitrile, 1-(beta-D-glucopyranosyloxy)-4,5-dihydroxy-,(1alpha,4alpha,5beta)- | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C[C@@H]4C5=CC(=O)CC[C@]35CO4 | 0 |
beta-D-Glucosamine | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@]34CO | 0 |
beta-D-Sedoheptulopyranose | CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)O)C | 0 |
Cefotiam | CC(=O)[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)N(C)C)C | 0 |
(6R,7R)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C[C@@H]1CC[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 | 0 |
Tilivalline | C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)CC4)C)F)O)C)C(=O)C | 0 |
(2S)-2-amino-5-[[(2S)-2-aminobutanoyl]-(carboxymethyl)amino]-5-oxopentanoic acid | CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H](C(=O)C4)F)C)C | 0 |
D-Mannitol 1-phosphate | C[C@@]1(CC[C@@H]([C@@H]2[C@@H]1CC[C@@]([C@@H]2[N+]#[C-])(C)O)[C@]3(CC[C@H](C(O3)(C)C)Cl)C)[N+]#[C-] | 0 |
beta-Diploalbicene | CC1=NC2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N | 0 |
13-(beta-D-glucosyloxy)docosanoic acid | C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 | 0 |
Echinone | C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(CC#N)O | 0 |
Tiomesterone | CO[C@H]1C[C@H]2[C@]3(CCN2[C@@H](C4=CC5=C(C=C43)OCO5)O)C=C1 | 0 |
Deoxy-5-methylcytidylic acid | C1=CC(=CC=C1C(C2=CC=C([C@H]([C@H]2O)O)Cl)C(Cl)(Cl)Cl)Cl | 0 |
16alpha-Hydroxyandrostenedione | CCCCCCCCCCCCCCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O | 0 |
Karacoline | C[C@H](CCCC(C)CO)[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 |
(S)-Indenestrol A | CC1=CC(=NO1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O | 0 |
Apotrichodiol | C1=CC(=CC=C1C(=O)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)N=[N+]=[N-] | 0 |
(2|A,6|A,9|A)-2-hydroxy-6,18-epoxypimara-7,15-dien-18-one | C(=O)[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)OS(=O)(=O)O)O | 0 |
(3R,4S)-3,4-dihydrophenanthrene-3,4-diol | CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O | 0 |
Dipalmitoyl phosphatidylcholine | C[C@]12CCC(=O)CC1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4C(=O)CO)C | 0 |
Oglufanide | CCCC[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C | 0 |
Quilostigmine | CNC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O | 0 |
Hatomarubigin A | CN1[C@@H](CCC[C@@H]1CC(=O)C2=CC=CC=C2)C[C@@H](C3=CC=CC=C3)O | 0 |
Gibberellin A8-catabolite | C1[C@@]2([C@H](C3=C(O1)C4=C(C=C3)OCO4)OC5=CC6=C(C=C52)OCO6)O | 0 |
Gibberellin A34-catabolite | C1CCN[C@H](C1)C2=CN(CCC2)C(=O)C3C(C(C3C4=CC=CC=C4)C(=O)N5CCCC(=C5)[C@H]6CCCCN6)C7=CC=CC=C7 | 0 |
5-Hydroxy-2'-deoxyuridine | C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)C/C(=C/C(=O)OCCCCCCCCC(=O)O)/C)[C@H](C)O | 0 |
1-Methylguanosine | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O | 0 |
17beta-Hydroxy-17-methylandrosta-4,9(11)-dien-3-one | CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCCC(=O)O)SC1)C(=O)O | 0 |
Picrasin G | C1C[C@@H]2C[C@H]1[C@H]([C@]2(C(=O)C3=CC=CC=C3)N)C4=CC=CC=C4 | 0 |
Nitrobenzene-d5 | CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=C(C(=O)C(=C4)Cl)Cl)SC2)C(=O)O | 0 |
Chlormadinone acetate | CCC(=O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 | 0 |
Byssochlamic acid | C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N | 0 |
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate | CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CNC(=O)N(CCCl)N=O)O)O)O | 0 |
Hetacillin | CSCC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)N | 0 |
9-Fluoro-11beta,16alpha-dihydroxypregn-4-ene-3,20-dione | C(CCN)C[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O)N | 0 |
Cichoriin | C1C[C@@H]([C@H](C[C@H]1C2=CC=CC=C2)O)C3=CC=C(C=C3)C(=O)NCCCC(=O)O | 0 |
3,6-Dimethoxy-19-norpregna-1,3,5,7,9-pentaen-20-one | C([C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O | 0 |
Vindoline | C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O | 0 |
Acutilol A | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=O)C(=C[C@]34C)O | 0 |
Hemocuron (TN) | C1=CC(=C(C(=C1C[C@@H](C(=O)O)N)SC[C@@H](C(=O)O)N)O)O | 0 |
Stanozolol | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC)CO)O)O)O)O)O | 0 |
Coformycin | C[C@@]12CCC[C@H]1[C@@H]3CC[C@H]4C[C@@H](CC[C@@]4([C@H]3CC2)C)O | 0 |
({[(1R,2R)-2-(uracil-1-yl)cyclopentyl]oxy}methyl)phosphonic acid | C[C@H]1C[C@H](C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O)C)C)C)O)C)C | 0 |
Ononin | CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)CN[C@H]5CN6CCN7CCC[C@H]7[C@@H]6O5 | 0 |
Dihydrodehydrodiconiferyl alcohol | C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C(=C)C | 0 |
Rigin | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CF)CCC4=CC(=O)CC[C@]34C | 0 |
Zinc Gluconate | C[C@]12CCCC[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C | 0 |
Haemanthamine | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O)O | 0 |
Trp-tyr | B([C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C)(O)O | 0 |
Epidihydrocholesterin | CC(=O)N[C@@H](CO)[C@H]([C@@H]([C@@H](CO)O)O)O | 0 |
Cyclonerodiol | C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(CC[C@@H]2[C@@]4(C1=CC(=O)CC4)C)C)C(=O)C | 0 |
2-Methylthio-N-6-isopentenyladenosine | C[C@@H]1C[C@@]2([C@@H]3[C@@H](CCC2=CC1=O)[C@@H]4CC[C@@H]([C@]4(CC3=O)C)C(=O)C)C | 0 |
7,3'-Dihydroxy-4'-methoxy-8-methylflavan | CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC | 0 |
Tetrahydropentoxyline | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC | 0 |
Estriol 17-sulfate | CCCCCC[C@H]1[C@@H](OC1=O)C[C@H](CCCCC)OC(=O)[C@H](C(C)C)NC=O | 0 |
N(4)-Hydroxycytidine | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC5=C(C=C43)OCO5)O)OC | 0 |
Isoalantolactone | C[C@H](CCCC(=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 |
beta-Glucogallin | CC(C)(C)[C@@H]([C@H](CC1=CC=C(C=C1)Cl)N2C=NC=N2)O | 0 |
Prednisone acetate | C(CC(=O)N(CC(=O)O)C(=O)[C@H](CSS(=O)(=O)O)N)[C@@H](C(=O)O)N | 0 |
17alpha-Hydroxypregnenolone | CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O)O | 0 |
Aucubin | COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)OC)COC3=O | 0 |
6-Ketodihydrotestosterone | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)CO)C)O)F | 0 |
Alexine | C[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O)C | 0 |
7-Ethylcamptothecin | C([C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O)O)O | 0 |
(3beta,5alpha,11beta,17beta)-9-Fluoro-17-methylandrostane-3,11,17-triol | CCCC(=O)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)C(=O)CO | 0 |