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=C([O-])C(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | 0 | 0 | 1 |
Clc1cc(Cl)c(Cl)nc1Cl | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NNC(=S)NN | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
NC(=O)Nc1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
[O-][n+]1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCC/C=C\CCC=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCc1occc(=O)c1O | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
CC1=C(O)C(=O)C(C)O1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc(CCO)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC(C)C(O)CC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 | 1 | 0 | null | null | 1 | 1 | null | 1 | 1 | 0 | 1 | null |
O=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C(/C=C/c1cccc(F)c1)NC1CC1 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(Nc1ccc(Br)cc1)c1cc(Br)c(Br)s1 | 0 | 0 | 1 | null | null | 0 | 0 | null | 0 | null | 1 | null |
O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 |
Cc1cccc(C)c1NC(=O)CN1CCCC1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NS(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc(C=CC(=O)c2ccc(OC)cc2OC)cc1 | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
O=C(NCN1CCOCC1)c1cnccn1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C(C)[C@]4(C)[C@H]3CC[C@]12C | 1 | 1 | 0 | null | 1 | 1 | 0 | null | 0 | null | null | null |
C=C/C(C)=C/C/C=C(\C)CCC=C(C)C | 0 | 0 | 0 | 0 | 0 | 0 | null | 1 | 0 | 1 | 0 | 0 |
CCC(=O)OCCOc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)CCC1=C(C)CCCC1(C)C | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cc(C=O)ccc1OC(=O)C(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1N=C(C(N)=O)CCC1=O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
Cc1sccc1Br | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=C(CCCl)NCCc1ccccc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
[O-][n+]1cccc(/C(Cl)=N/OC[C@H](O)CN2CCCCC2)c1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C | null | null | null | null | null | null | null | null | null | 1 | null | null |
C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1 | 0 | null | null | null | null | 0 | null | null | 0 | null | 1 | 1 |
CCCCCCCCCCCCCCOS(=O)(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
S=c1[nH]c2ccccc2[nH]1 | 1 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)N[C@@H]1C(O[C@H]2O[C@H](C(=O)O)C(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1C(C(=O)O)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
S=C1NC=NC2N=CNC12 | 0 | 0 | 1 | null | null | 0 | null | 1 | 0 | 0 | 1 | 1 |
CCCCCCOC(=O)CCCCC(=O)OCCCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCCCCCCCCC(=O)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OC/C=C/CO | 0 | 0 | 0 | 0 | null | null | 0 | 1 | 0 | 0 | 0 | 0 |
Cc1c(Cl)cccc1Nc1ncccc1C(=O)O | 0 | null | 1 | null | null | 0 | 0 | null | 0 | null | 1 | 0 |
OCc1c[nH]c2ccccc12 | 0 | 0 | 1 | 1 | null | null | 0 | 1 | 0 | null | 1 | 0 |
Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C | 0 | null | 0 | 0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 |
CNCC(O)c1ccc(O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=CCCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(CCl)c1ccccc1 | 0 | 0 | 1 | null | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 |
COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl | 0 | null | 1 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
COC(=O)c1ccccc1C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)Nc1ccc(C(=O)CCl)cc1 | 0 | 1 | 1 | null | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 |
CCCCOC(=O)c1ccccc1C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Nc1ccc(Cl)cc1 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 |
c1ccc(CCCc2ccccn2)cc1 | 0 | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C | 0 | null | 0 | null | null | 0 | null | 1 | 0 | 1 | null | 1 |
CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)OC(C)C | 0 | null | 0 | null | null | 1 | null | 1 | null | 1 | 1 | 1 |
CCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-] | 0 | 0 | null | null | null | null | 0 | null | 0 | 0 | null | 0 |
CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)CSC#N)C2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C | 0 | null | 0 | 1 | 0 | null | null | null | null | null | null | null |
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)Nc1nc2ccccc2[nH]1 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
O=C1CCCCC1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NC(N)=O.OO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCC(=O)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCOC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
CCCCCCCCCCCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCCCCCCO | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CCCCCCCCCCCCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCCCCCCCCCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CSc1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Clc1ccc2ccccc2c1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccccc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CS(=O)(=O)c1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Oc1ccc2ccc3cccc4ccc1c2c34 | 0 | 0 | 1 | 1 | 1 | null | 0 | null | 0 | null | 1 | null |
CC(C)COC(=O)c1ccc(O)cc1 | 0 | 0 | null | null | 1 | 1 | 0 | null | 0 | 0 | 1 | 0 |
Cn1c(N)nc2c3cccnc3ccc21 | null | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NC(=O)CI | 0 | 0 | null | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
IC(I)I | 0 | 0 | null | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 |
C=CCOCC(CO)(COCC=C)COCC=C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCc1ccc(O)c(C(C)(C)C)c1 | 0 | 0 | 0 | null | 1 | null | 0 | null | 0 | 0 | 1 | null |
Cc1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
C#CCN(C)[C@H](C)Cc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CCN(CCC#N)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
COC(=O)CCCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
OC[C@H](Cc1cccc(O)c1)[C@H](CO)Cc1cccc(O)c1 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | null | null | null |
COc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
Cc1ccc(O)c(C(=O)c2ccccc2)c1 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(c1ccccc1)c1cccc(O)c1 | null | 0 | null | null | 1 | 1 | 0 | null | 0 | 0 | 1 | 0 |
O=C(c1ccccc1)c1ccccc1O | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1CCc2cc3c(cc2C1O)OCO3 | 0 | null | 0 | 0 | 0 | null | null | null | 0 | null | 0 | null |
CCCCCCCCCCCCOC(=O)c1ccc(O)cc1 | null | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 |
O=C(Oc1ccccc1)c1ccc(O)cc1 | 0 | 0 | 0 | null | 1 | 1 | 0 | 0 | 0 | 0 | null | 0 |
CCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C | 0 | null | null | null | null | null | null | null | null | 1 | 1 | null |
O=c1[nH]cnc2nc[nH]c12 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |