title
stringlengths 5
196
| isomeric_smiles
stringlengths 44
100
| labels
int64 0
1
|
|---|---|---|
Fluocinolone | C[C@]12CC[C@H]3[C@H]([C@@H]1[C@H]([C@H]([C@@H]2O)O)O)CCC4=C3C=CC(=C4)O | 0 |
Bicozamycin | C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)F | 0 |
Resorcinomycin B | CN1CC[C@@]23CC[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O | 0 |
O-Demethylpuromycin | C1CN(CCN([C@H](CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)[N+](=O)[O-])CC(=O)O)CC(=O)O | 0 |
(+)-Mecambroline | C1CN(CCN([C@H](CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)NC(=O)CSCCO)CC(=O)O)CC(=O)O | 0 |
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid | C[C@@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45 | 0 |
D-fructofuranose 1,6-bisphosphate | CC[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=CC=C3 | 0 |
7-(alpha-D-Glucopyranosyloxy)-4-methyl-2H-1-benzopyran-2-one | C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)O)O)O | 0 |
Loganin | C(CC(=O)N)[C@@H](C(=O)O)NC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O | 0 |
(S)-famoxadone | CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](C(=O)O4)C)[C@@H]5[C@H]1OC(=O)[C@H]5C | 0 |
[(1S,2R,5R,7R,8R,11R,12R)-12-Methyl-6-methylidene-17-oxa-14-azahexacyclo[10.6.3.15,8.01,11.02,8.014,18]docosan-7-yl] acetate | C[C@@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C | 0 |
Samaderin A | C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC | 0 |
Oxyacanthine | C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H]([C@@H]4OC)O)C)O | 0 |
(4aR,5aS,8aR,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one | C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)C(=O)C=C2)C(=C)C(=O)O3 | 0 |
(S)-Laudanosine | C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CC2=CC=CC=C2 | 0 |
S-Methyl-5'-methylthioadenosine | CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC.CS(=O)(=O)O | 0 |
D-glycero-D-altro-Octulose 1,8-bisphosphate | COC1=CC=C(C=C1)[C@@H]2[C@@H]3[C@@H]([C@H](CN3)O)O[C@H]4[C@@H]([C@H]([C@H](O4)CO2)O)O | 0 |
Taxodione | CC(C)[C@@H]1C2=C[C@@H]3[C@@H]4[C@@](C2=CC(=O)O1)(CCC[C@@]4(C(=O)O3)C)C | 0 |
Irinotecan Hydrochloride | CC(C)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O | 0 |
Darifenacin Hydrobromide | CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)O)C | 0 |
Cefadroxil monohydrate | C[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCSC)N | 0 |
Cefmetazole | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=C5C=CC=C5)CC[C@]34C)C | 0 |
Piperacillin | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C | 0 |
Benzoylecgonine | C[C@@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)CC1=O)C | 0 |
5beta-Cholanic acid | CC(C)C1=C2[C@H]3C[C@H](C(=CC(=O)[C@@]3(CC[C@]2(CC1)C)C)CO)O | 0 |
21-Deoxycortisol | CC1=C[C@H]2[C@@H]([C@H]([C@]34[C@]2(NC5=CC=CC=C53)N(CC4)C)C6=C(C7=CC=CC=C7N6)CCNC)C(C1)(C)C | 0 |
Ezetimibe | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2N(CCO)CCO)CC=C4[C@@]3(CC[C@@H](C4)O)C | 0 |
3beta-Fluoro-5alpha-androstan-17beta-ol | CC1=CC(=CC(=C1)C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)C | 0 |
3alpha-Hydroxy-5beta-pregn-16-ene-11,20-dione 3-acetate | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[Si](C)(C)C)CCC4=CC(=O)CC[C@]34C | 0 |
(+)-Maackiain | C1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O | 0 |
N-[(2R,3R,4R,5S,6R)-2-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide | CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O | 0 |
5beta-Pregnane | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O | 0 |
Papyramine | CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC=C3[123I])C | 0 |
7-Aminocephalosporanic acid | CC1=C2[C@H]([C@](C=C2C(=O)[C@](C13CC3)(C)O)(C)CO)O | 0 |
(S)-Bicalutamide | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)O)O)C)O | 0 |
Terconazole | CC1(C[C@H]2C=C([C@]34C[C@@]3([C@H]2C1)C(=O)OC4O)C=O)C | 0 |
Perindopril Erbumine | CCCCCCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)CO)O)C | 0 |
Epiandrosterone | CC(C)(CC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O)O | 0 |
Hypoglycine B | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)[N+](=O)[O-])O | 0 |
6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranose | CC1=CCCC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2C(CCC=C2C)(C)C)\C)\C)/C)/C)(C)C | 0 |
5-Methyluridine | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCCCCCC | 0 |
beta-Gentiobiose | COC1=CC(=CC(=C1OC)OC)C(C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCC3=CC=CC=C3)CCCC4=CN=CC=C4)(F)F | 0 |
D-Glucose 6-phosphate | C[C@@H]1C[C@H]([C@H]2CCCN[C@@H]2C1)C[C@@H]3CCCCN3 | 0 |
Staurosporine | CN(C)CCN1C2=CC=CC=C2S[C@H]([C@H](C1=O)O)C3=CC=C(C=C3)OC | 0 |
BENZO(a)PYRENE-11,12-DIOL, 11,12-DIHYDRO-, cis- | C1C[C@@H]2[C@H]3C[C@H](CN2C1)C4=CC=CC(=O)N4C3 | 0 |
(1R)-trans-(alphaR)-cyphenothrin | C1[C@H]2CN(C[C@H]1C3=CC=CC(=O)N3C2)C(=O)N4C[C@@H]5C[C@@H](C4)C6=CC=CC(=O)N6C5 | 0 |
Latamoxef | [C@@H]1([C@@H]([C@@H](OC([C@H]1O)O)C(=O)O)O)O | 0 |
Frenolicin B | 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)C)O)OC | 0 |
Glycolithocholic acid | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O | 0 |
21-Hydroxypregnenolone | CC(C)(C=C)[C@@]12[C@@](C[C@@H]3N1C(=O)[C@@H]4CCCN4C3=O)(C5=CC=CC=C5N2)O | 0 |
5alpha-Androstan-2-en-17beta-ol | C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O.O | 0 |
Peonidin-3-glucoside | C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O | 0 |
peonidin 3-O-beta-D-glucoside betaine | CC[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 |
16,17-Didehydro-11-oxoprogesterone | C1[C@H]([C@@H](C(=O)O1)CC2=CC(=CC=C2)O)CC3=CC(=CC=C3)O | 0 |
3beta,6alpha,17beta-Trihydroxy-5alpha-androstane | C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O | 0 |
(-)-Sativan | CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O | 0 |
Triciribine | CCCCC[C@H](CC(=O)CCCCC[C@H](CC(=O)CCCCC[C@H](CC(=O)CCCCC[C@H](C[C@H](C)O)O)O)O)O | 0 |
Triptonide | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N | 0 |
Lycocernuine | C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C | 0 |
2-[4-[(3R,5R,10R,12S,13R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentylamino]acetic acid | CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCC[C@@H](C(=O)O)N | 0 |
Betamethasone | C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CF)O | 0 |
Bicuculline | C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H](C2)O)CC=C4[C@@]3(CC[C@@H](C4)O)C | 0 |
Tigliane | C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2OC(=O)CCC(=O)O)OC(=O)CCC(=O)O)CCC4=C3C=CC(=C4)O | 0 |
Maltose 1-phosphate | C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)N | 0 |
Val-trp | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C[C@H]([C@@]4([C@@]3([C@@H](C[C@@H](C4)O)O)C)O)O | 0 |
Tetrahymanol | CC1=NC=C(C(=C1O)CN[C@H](C)C(=O)O)COP(=O)(O)O | 0 |
D-erythro-MAPP | C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C | 0 |
Phyllanthin | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC=O)OC)OC | 0 |
6alpha-Fluoropregn-4-ene-3,20-dione | CC[C@H](CC[C@@H](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)C(C)C | 0 |
Dehydrojuvabione | C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)C(=O)C | 0 |
Phosphothiophosphoric acid-adenylate ester | C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C | 0 |
l-d-(a-Aminoadipoyl)-l-cysteinyl-d-valine | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O | 0 |
Isoboldine | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O | 0 |
2-Naphthyl beta-D-glucopyranoside | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC | 0 |
16-Dehydroprogesterone | COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H](OC3=C(O2)C=CC4=C3OC(=O)C=C4)CO | 0 |
dTDP-4-dehydro-2,6-dideoxy-beta-L-glucose | CC(=O)[C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C | 0 |
N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl]acetamide | C[C@H]1[C@@H]2CC[C@@]3([C@@H]([C@H]2OC1=O)[C@](C=CC3=O)(C)O)C | 0 |
2alpha-(Hydroxymethyl)-17-methyl-5alpha-androstane-3beta,17beta-diol | CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)OC)SC2)C(=O)O | 0 |
Lanosterol | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC=C5OC)N=C4C3=C2)O | 0 |
Oleandolide | C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O | 0 |
N6-Phenyladenosine | C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O | 0 |
Homopterocarpin | C[C@@]12CCC[C@@]([C@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)O)(C)C(=O)O | 0 |
[(1S,4S,8R,9S,10S,11S,13S)-8-Formyl-11-hydroxy-7,7-dimethyl-14-methylidene-2,15-dioxo-3-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-9-yl]methyl acetate | C[C@H]1[C@@H]2CN3CC[C@@]4([C@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O | 0 |
Androstanedione | CCOC1=CC=CC=C1O[C@H]([C@@H]2CNCCO2)C3=CC=CC=C3 | 0 |
Agrimophol | C([C@H]([C@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O)O)O | 0 |
Mibefradil | 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 |
Telbivudine | CCCCCC(=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 |
Estradiol undecylate | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CN(C)C)O)N=C4C3=C2)O | 0 |
Camptosar | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C | 0 |
(1S,2S)-bitertanol | CNC[C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@@H](C[C@@H]([C@H]([C@H]2O)N(C)C(=O)CN)OC)N)N | 0 |
Bitertanol, (R,R)-(+/-)- | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O)O | 0 |
Isoursodeoxycholic acid | C[C@]12[C@@H](C[C@@H](C3=COC(=C31)C(=O)C4=C2C=CC5=C4CCC5=O)O)O | 0 |
Dhurrin | C1=CC=C2C(=C1)C(=CN2)CC(=O)N[C@@H](CC(=O)O)C(=O)O | 0 |
Ochrolifuanine A | CC1([C@@H](N2[C@H](S1)[C@@](C2=O)(NC(=O)C(C3=CSC=C3)C(=O)O)OC)C(=O)O)C | 0 |
Irehine | COC1=C(C=C(C=C1O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O2)O)O)O)O | 0 |
Aminopterin | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O | 0 |
Pteroside A | CC1=NC=C(C(=C1O)CO)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O | 0 |
Methasterone | C[C@@H]1C[C@]2(C(=CC1=O)CC[C@@H]3C2=CC[C@]4([C@H]3CC[C@]4(C)O)C)C | 0 |
alpha-Cellobiose | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)C)C)O)Br)C | 0 |
3-Acetyl-5alpha-androstan-17beta-ol | CC(C)C1=CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C | 0 |