smiles
stringlengths 2
342
| NR-AR
float64 0
1
⌀ | NR-AR-LBD
float64 0
1
⌀ | NR-AhR
float64 0
1
⌀ | NR-Aromatase
float64 0
1
⌀ | NR-ER
float64 0
1
⌀ | NR-ER-LBD
float64 0
1
⌀ | NR-PPAR-gamma
float64 0
1
⌀ | SR-ARE
float64 0
1
⌀ | SR-ATAD5
float64 0
1
⌀ | SR-HSE
float64 0
1
⌀ | SR-MMP
float64 0
1
⌀ | SR-p53
float64 0
1
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
O=S1(=O)CC(Cl)(Cl)C(Cl)(Cl)C1 | 0 | null | null | null | null | 1 | 1 | null | 1 | 1 | null | null |
COC(=O)c1ccc(OC)cc1 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 |
COC(OC)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1snc(Cl)c1Cl | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
Nc1ccc(Cl)cc1[N+](=O)[O-] | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CN(C)CCN(Cc1cccs1)c1ccccn1.CN(C)CCN(Cc1cccs1)c1ccccn1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC(=O)OCCC(C)CCC=C(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
C=CCc1ccc(OC(=O)Cc2ccccc2)c(OC)c1 | 0 | 0 | null | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc(OC(=O)CC(C)C)cc1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C)C1N=C(C)C(C)S1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC(=O)C(CC)Sc1ccoc1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
Cc1nc2ccc(Cl)cc2[nH]1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N[C@@H](CCC(=O)O)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC(=O)OC/C=C(\C)CCC=C(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)OC(=O)c1ccccc1C(=O)O | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cc(/C=C/C(N)=O)cc(OC)c1OC | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCOc1nc(=O)c(F)c[nH]1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
N#CC1(c2ccc(F)cc2)CCC(=O)CC1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
Cc1ccc(C(C)OC(=O)C2(C)CCC(C(=O)O)C2(C)C)cc1.OCCNCCO | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O | null | null | null | null | null | null | null | null | null | 0 | null | null |
O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2 | null | null | null | null | null | null | null | null | null | 0 | null | null |
Nc1ncnc2c1ncn2Cc1c(F)cccc1Cl | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NC(=O)NC1N=C(O[AlH3](O)O)NC1=O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
COCCc1ccc(OCC2CO2)cc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
C#Cc1ccc(-c2ccccc2F)cc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1 | 0 | 0 | null | 1 | null | 0 | 1 | null | 0 | 0 | 1 | null |
CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | 0 | 0 | 1 | null | 1 | 0 | 1 | null | 1 | 0 | 0 | 0 |
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | 1 | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 | null | 1 | null |
CP(=O)([O-])OCCC[Si](O)(O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
N#Cc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(c1ccc(O)cc1)c1ccc(O)cc1O | 1 | 0 | 1 | null | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 |
OCCC1CCCCN1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(C)(O)C(=O)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCOC(=O)C(C)OC(=O)CCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(C=C(C)CCC=C(C)C)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(=O)OC(C)(C)C1CC=C(C)CC1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C[Si](OC(=C)C)(OC(=C)C)OC(=C)C | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S(=O)(O)NC1CCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C/C=C(C(=C/C)/c1ccc(OC(C)=O)cc1)\c1ccc(OC(C)=O)cc1 | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
Nc1ccc(C(=O)N2CC3CC(CN(Cc4ccccc4)C3)C2)cc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(C)(C)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1 | 0 | 0 | null | 0 | null | 0 | 0 | 1 | 0 | 0 | null | 0 |
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C[C@H]3C[C@@H]12 | null | null | null | null | null | null | null | null | null | 0 | null | null |
Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC#C[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
CCOC(=O)C(=O)CCCCCCl | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
Nc1ccc(Cl)cc1C(=O)c1ccccc1F | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
CC(C)(C)c1ccc(OCC2CO2)cc1 | 0 | 0 | 0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CN1CCCC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
C1CCCCCCCCCCC1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cccc(C)c1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc(N)c(C)c1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Oc1cccc(Cl)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1c(S(=O)(=O)[O-])cc(Br)c2c1C(=O)c1ccccc1C2=O | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
CC(C)CCON=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)C(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
O=Cc1ccccc1[N+](=O)[O-] | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 1 |
O=Cc1ccc([N+](=O)[O-])cc1 | 0 | 0 | null | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)[O-])n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)=C[C@@H]1[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 | 0 | 0 | null | null | 0 | 0 | null | 0 | null | 1 | null | null |
CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | null |
COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1OP(=O)(O)O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 1 | null | 0 | 1 |
C[C@H]1NCc2cc(-c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc21 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NC)CC(=O)[O-])CC(=O)[O-].[Gd+3] | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.[Ag+] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)=O)C1c1ccccc1[N+](=O)[O-] | 0 | 0 | null | null | 0 | 0 | null | 0 | 0 | 0 | 1 | 0 |
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | null | 0 | 1 |
Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O | 1 | null | 1 | null | null | 0 | 0 | null | 1 | 0 | null | 0 |
COc1ccc(C(=O)N2CCCC2=O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)NCC(O)c1ccc(O)c(CO)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O | 0 | 0 | 1 | null | null | 0 | null | 1 | 0 | 0 | null | 0 |
C=CCc1ccccc1OCC(O)CNC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(C)(C)c1nnc(NS(=O)(=O)c2ccccc2)s1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O | 1 | 0 | 1 | null | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 |
CCn1c2ccccc2c2cc(N)ccc21 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 1 |
CCOc1ccc(NC(C)=O)cc1N | 0 | 0 | 1 | null | null | 0 | 0 | 0 | 0 | null | null | 0 |
Nc1c(Br)cc(Br)c2c1C(=O)c1ccccc1C2=O | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 |
Nc1nnc(-c2ccc([N+](=O)[O-])o2)o1 | 0 | 0 | 0 | null | null | 0 | 0 | 1 | 0 | 0 | null | 0 |
CCCCCCCCCCCCCCBr | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F | 0 | null | 0 | null | null | null | null | null | 0 | 1 | 1 | 1 |
Cn1cc(S(C)=O)c(=O)c2ccc(F)cc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
c1ccc2c(CCC3CCNCC3)c[nH]c2c1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
CC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1 | 0 | 0 | null | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null |
C/C(=N\O)c1ccc(OCC(=O)N2CCCCC2)cc1 | 0 | 0 | 1 | null | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCCOC(=O)Cc1ccc(OCC(=O)N(CC)CC)c(OC)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(=O)O[C@H]1[C@@H](N2CCCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@@H](N5CCCCC5)C[C@]4(C)[C@H]3CC[C@@]21C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COc1ccc2c(C(=O)c3ccc(Cl)cc3)c(C)n(CC(=O)O)c2c1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 | 0 | 0 | 0 | null | null | 0 | null | null | 0 | 0 | 0 | 1 |
O=[Mo](=O)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOP(=S)(S)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Subsets and Splits