title
stringlengths 5
196
| isomeric_smiles
stringlengths 44
100
| labels
int64 0
1
|
|---|---|---|
Secologanin | C[C@]12CCCC([C@@H]1CC[C@@H]3[C@@]24CCC(=C)[C@@H](C3)C4)(C)C | 0 |
8-Oxodeoxycoformycin | CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=O)C2 | 0 |
17-[[3-(1-Pyrrolidinyl)propyl]imino]androst-5-en-3beta-ol acetate | CN1C[C@@H]2C[C@H]1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F.CS(=O)(=O)O | 0 |
Methenolone acetate | CN1C[C@@H]2C[C@H]1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F | 0 |
Pyropheophorbide a | C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SC3CN4C=NC=[N+]4C3)C(=O)[O-])[C@@H](C)O | 0 |
L-Serine, L-lysyl-L-tyrosyl- | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COS(=O)(=O)O)O)C)O | 0 |
5,6-Dihydrothymidine | CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC | 0 |
5'-Fluoro-5'-deoxyadenosine | CN1[C@H]2CC3=CC4=C(C=C3[C@@H]1CC5=CC(=C(C=C25)OC)OC)OCO4 | 0 |
Frullanolide | C1CN2[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)CO | 0 |
2'-O-methyladenosine 5'-monophosphate | C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC=CC=C4)O | 0 |
Fukiic acid | CN1[C@H](CCC[C@H]1CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3 | 0 |
(-)-Terrecyclic acid A | CC(=O)O[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)OC(=O)C)C | 0 |
Nicotinic acid riboside | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@H]([C@@H](O3)CO)O)O)N | 0 |
Linatine | CC1=C(C(=C(C(=C1O)OC)OC)O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C | 0 |
2,6-diamino-2,3,6-trideoxy-alpha-D-glucose(2+) | CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C | 0 |
Epigallocatechin | CN1CCC2=CC(=C(C=C2[C@H](C1)C3=CC=CC4=C3OC=C4)O)Cl | 0 |
Cilazapril | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O | 0 |
N-7-(2-(Nitrophenyldithio)ethyl)mitomycin C | C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(C)O | 0 |
Indolophenanthridine | CC12C[C@@]34[C@@H]5CCCN3CC=C[C@@]4([C@@H]1C[C@H]5OC2=O)O | 0 |
Fructose-1-phosphate | CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)O | 0 |
Schisandrin C | C[C@@H]1C[C@@H]([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)N | 0 |
(-)-Steganacin | CC1=C2CC[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)C[C@@H]1O)O)C | 0 |
11-O-Demethylpradimicinone II | COC(=O)C(=C)[C@@H]1[C@H](C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]1O)C=C)OC(=O)C(=C)CO | 0 |
Lurasidone | [C@@H]1([C@@H]([C@@H](OC([C@@H]1O)O)C(=O)O)O)O | 0 |
5'-Benzoylphosphoadenosine | CC1=C(C(=O)C(=C(O1)OC)C[C@H]2C(=C)CC[C@H]3[C@]2(CC[C@@H]([C@]3(C)CCC(C)(C)O)O)C)C(=O)OC | 0 |
6-Azathymidine | C1[C@H]([C@H](C=C2[C@H]1N3C[C@H]2C4=CC5=C(C=C4C3)OCO5)O)O | 0 |
Diprogulic Acid | C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C | 0 |
Gallium Citrate Ga-67 | CC(C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)N | 0 |
gamma-Glutamyl-lysine | C1=CC=C(C=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O | 0 |
2',3'-Dideoxythymidine triphosphate | CC(=CCC1=C2C(=C(C=C1OC)OC)C(=O)C[C@H](O2)C3=CC=CC=C3)C | 0 |
Calanolide A | C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C | 0 |
Tevenel | CC(C)CC(=O)O[C@H]1[C@H](OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)CC(C)C | 0 |
Fosinoprilat | C[C@]12CCC(=O)C(C1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)(F)F | 0 |
Trovafloxacin mesylate | C[C@@H](CCC1=CC=CC=C1)NC[C@H](C2=CC(=C(C=C2)O)C(=O)N)O | 0 |
Simvastatin acid | C[C@@H]1C(C(=O)[C@]2(O1)C[C@@H]3[C@]([C@@H]2OC(=O)C)(C[C@@]45N3C(=O)[C@@](S4)(N(C5=O)C)CO)O)(C)C | 0 |
Cycloartenol | C[C@H]1[C@H]2C[N+]3=C(C[C@@H]2C(=CO1)C(=O)OC)C4=C(C=C3)C5=CC=CC=C5N4 | 0 |
24-Methylenecholesterol | C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4C5=CN=CC=C5)C)O | 0 |
(1S,9R,10S)-7,15-Diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one | C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O | 0 |
Paromamine | CC(C)C[C@@H](C(=O)NCC(=O)N)NC(=O)[C@@H]1CCCN1 | 0 |
Inulobiose | CCOC1=NC(=NC2=C1N=CN2[C@H]3C[C@@H]([C@H](O3)CO)O)N | 0 |
Deacetoxyvindoline | CC[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC(=O)C | 0 |
(+)-Chimonanthine | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)O)CO)O)CO)O)O | 0 |
Dihydrosamidin | CC(=C[C@@H]1C[C@]([C@@H](N1)C(=O)C2=CNC3=CC=CC=C32)(C)C=C)C | 0 |
Artemisinin | C1=CC2=C(C(=C1)O)C(=O)O[C@@H]2[C@H](C3=CC=C(C=C3)O)O | 0 |
Amorphigenin | CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC=C3[C@H]2CCC4=CC(=O)CC[C@@]43C)C)O | 0 |
Ergosterol | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)SC(=O)CCCCCCCCCCCCCCC | 0 |
Urdamycinone B | 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]([C@@H]4O)O)C)O)C | 0 |
Deoxyribose triphosphate | COC1=C(C=C2C=CNC2=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O | 0 |
Daucol | CC(C)C[C@H]1C(=O)N2C(N1)C(C3=CC=CC=C32)(C[C@H]4C5=NC6=CC=CC=C6C(=O)N5C7=CC=CC=C7C(=O)N4)O | 0 |
Adrenosterone | COC1=C(C=C(C=C1)C2CCN(CC2)CC[C@H]3CCOC4=CC=CC=C34)OC | 0 |
Teleocidin B-2 | C(CC(=O)N[C@@H](CSCCl)C(=O)NCC(=O)O)[C@@H](C(=O)O)N | 0 |
Dichamanetin | 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 |
Aristeromycin | C[C@@]12CC[C@H](C([C@H]1CC[C@]3([C@H]2CC[C@@]4([C@@H]3CC5=CNC6=CC=CC4=C56)C)C)(C)C)O | 0 |
2,12-Dimethoxypicrasa-2,12-diene-1,11,16-trione | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34CCl | 0 |
Dexverapamil | [C@@H]1([C@@H]([C@H](O[C@H]([C@H]1O)O)C(=O)O)O)O | 0 |
Faropenem | CN1C[C@H]2C[C@H](C1)C3=C(CCC(=O)N3C2)C4=CC=C5[C@H]6C[C@@H](CN(C6)C)CN5C4=O | 0 |
Dexloxiglumide | COC1=C(C=C(C=C1O)C(=O)O[C@H]2CCN3C[C@H]4C[C@H]([C@@H]3C2)CN5[C@@H]4CCCC5=O)O | 0 |
Helenalin | COC1=C(C=C2C(=C1O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC2=O)O | 0 |
Turisteron | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4C(=C3)CC[C@@H](C4(C)C)N(C)C)C)C)N | 0 |
Isolithocholic acid | CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O | 0 |
Calamendiol | CN1CCC2=CC(=C(C=C2[C@@]13[C@H](C4=C(C3=O)C=CC5=C4OCO5)O)O)OC | 0 |
2,3-DI-Phytanyl-glycerol | CC1=C2[C@@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C(=CC2=O)CO | 0 |
3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid | C[C@]12CCCC(=C)[C@@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3 | 0 |
Autumnolide | CCOC1=C(C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O | 0 |
Potassium sodium tartrate | C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)N | 0 |
5-Fluorouridine | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC | 0 |
4-(Prop-2-en-1-yl)decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=CC(=C2C(=O)CCC3=CC=C(C=C3)O)O)O)O)O)O | 0 |
Fluperolone acetate | CC1([C@H]([C@@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C | 0 |
Edoxudine | CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O | 0 |
Cilazapril monohydrate | CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C(C(Br)(Br)Br)Br)C | 0 |
Loribid | C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)Cl | 0 |
Phlorizin | C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)CO)O | 0 |
Cycloheximide | CC1=C2[C@@H]3[C@]4(O3)CC[C@H]5[C@]([C@@H]4[C@@H]6[C@]2(O6)OC1=O)(CCCC5(C)C)C | 0 |
Azacitidine | C[C@]12[C@@H]([C@@H](C(=O)C3=COC(=C31)C(=O)C4=C2C=CC5=C4CCC5=O)OC)O | 0 |
Mesterolone | C[C@@H]1C[C@@]2([C@@H]3[C@@H](CCC2=CC1=O)[C@@H]4CC[C@]([C@]4(C[C@H]3O)C)(C)O)C | 0 |
Methylprednisolone hemisuccinate | C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O | 0 |
L-Argininosuccinic acid | C[C@H]1C[C@H]2[C@@H]3CC[C@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)(C)O | 0 |
Formebolone | CC[C@H](CC[C@@H](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)C(C)C | 0 |
Stigmatellin a | CC(C)([C@@H]1[C@H](C2=C(C=C(C(=C2O1)C(=O)CCC3=CC=CC=C3)O)OC)C4=C(C=CC(=C4)C(=O)OC)O)O | 0 |
3-(Acetyloxy)-9-mercaptoandrosta-3,5-diene-11,17-dione | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3C[C@H]([C@@]4(C(=O)CO)O)O)C)O)F | 0 |
Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside | CCC(=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)C4)C)C | 0 |
2,3-Epoxyaflatoxin B1 | C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)(O)O)O)O)O)O | 0 |
Sweroside | CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)F)C)OC(=O)C | 0 |
Picropodophyllin | CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)N | 0 |
Warburganal | CC(C)C(=O)[C@]12C(=O)C(=C([C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C | 0 |
Alkannin | C[C@@H]1C[C@H]2CC(=O)[C@@H]3C[C@H]2[C@H](C1)N(C3)C | 0 |
Alantolactone | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4=CC=CC=C4)CCC5=CC(=O)CC[C@H]35 | 0 |
Tubulosine | CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC | 0 |
Lycorine | C[C@H]1[C@@H](C2=C(C1(C)C)C=C(C(=C2)C(=O)CCC(=O)O)C)C(C)C | 0 |
Calpain Inhibitor III | C[C@@H]1C2=C(C[C@H](O1)CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O | 0 |
Tosyl-L-lysine chloromethyl ketone | CC(=O)O[C@@H]1[C@H](C=C2CCN3[C@H]2[C@@H]1C4=CC5=C(C=C4C3)OCO5)O | 0 |
17,21-Epoxy-9-fluoro-11-hydroxypregn-4-ene-3,20-dione, (11beta)- | C[C@]1([C@H]2CC[C@@H]([C@]1(C)C(=O)O)O2)C(=O)O | 0 |
(+)-neomenthyl beta-D-glucoside | C=C1[C@H]([C@H]([C@](O1)(CO)N2C=NC3=C(N=CN=C32)N)O)O | 0 |
N-(5-phospho-beta-D-ribosyl)anthranilic acid | CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O | 0 |
(S)-N-Methylcanadine | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H](C(O2)(CO)O)O)O)O)O)O)O | 0 |
3beta-(1-Pyrrolidinyl)-5alpha-pregnane-11,20-dione | CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@H]([C@@H]([C@@H](O4)C)C)O | 0 |
Pancratistatin | C1[C@H](N2C(=CC(=C2O)C3=CC4=C5C(=C6C=CC=CC6=N5)C[C@H](N4C3=O)C(=O)O)C7=C1C8=CC=CC=C8N7)C(=O)O | 0 |
18,21-Dihydroxypregn-4-ene-3,20-dione | C[C@@H]1C[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)CC1=O | 0 |
(R,R)-tubulozole | C#CCC(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 |
Diosbulbin A | CC1=CC(=C2[C@H]3[C@H]4[C@](CC[C@@H]5[C@]4(CCCC5(C)C)CO3)(OC2=C1)C)O | 0 |