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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1 | 0 | 0 | 1 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCOC(=O)c1cccnc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OC)cc2)cc1 | null | null | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
C/C(=N\Cc1ccccc1)c1ccccc1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCCC(C)(COC(N)=O)COC(=O)NC1CC1 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CN1C(=O)CN2CCc3ccccc3C2c2cc(Cl)ccc21 | 0 | 0 | 1 | null | 0 | 0 | 0 | null | 0 | null | 0 | 1 |
CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(O)CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCCCCCCC(=O)OCC(O)CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCCC(=O)OCC(O)CO | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CCN(CC=C)C(=O)C(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCCCCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
C=CCc1ccc(OC)cc1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC(=O)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21 | 0 | 0 | 0 | null | null | 0 | null | 1 | 0 | 0 | 1 | null |
C1CSCCS1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
CN(C)C(=O)C(c1ccccc1)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | null |
COC(=O)c1ccc(NC(C)=O)cc1OC | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
COC(=O)c1cc(Cl)c(NC(C)=O)cc1OC | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCOC(=O)c1ccc(O)c(O)c1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
OC1(c2ccc(Cl)cc2)CCNCC1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
Clc1ccccc1N1CCNCC1 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
O=C(c1ccco1)N1CCNCC1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(=O)c1ccc(O)c(C(N)=O)c1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCCC(=O)Nc1ccc(O)c(C(C)=O)c1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
OC1(c2ccccc2)CCNCC1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(=O)CC(=O)Nc1ccc(C)cc1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
COc1cc(Cl)c(OC)cc1N | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCOC(=O)c1ccccc1C | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1 | 0 | null | null | null | null | null | null | null | 0 | null | null | 1 |
CC[Sn](Br)(CC)CC | 0 | 1 | 0 | null | null | 1 | 1 | null | 1 | 1 | 1 | 1 |
C=CC(=O)OCCOc1ccccc1 | 0 | null | 0 | 0 | null | 0 | 0 | null | 0 | 1 | null | 1 |
Cc1cc(C)c(N)c(Cl)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C)(C)C1CCC(O)CC1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCOC(=O)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(CO)(CO)COCC(CC)(CO)CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N=C1NC(=N)c2ccccc21 | 0 | 1 | null | null | 0 | 0 | null | 1 | 1 | 0 | null | 1 |
C=C(C)C(=O)OCCCCOC(=O)C(=C)C | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCC(=O)N(CC)CC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N#CCCOCCOCCC#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
C=CC(=O)OCCCCCCCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc(N(CCO)CCO)cc1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)CCN(C)CCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C(COCC1CO1)OCC1CO1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 1 | 0 | null | 0 | null |
CCC(=O)Nc1cccc(N)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
S=C(Nc1ccccc1)Nc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 1 | null | 0 |
O=C(N[C@H]1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1 | 0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null |
CCOC(=O)Cc1cccc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(-c4cccc(CC(=O)OCC)c4)c3)ccc2O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCc1cc(S(=O)(=O)[O-])c2cc(C(C)C)cccc1-2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
O=C(N[C@@H]1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1 | 0 | 0 | 1 | 0 | null | 0 | 0 | null | 1 | 0 | 1 | null |
CCC(C(=O)NC(=O)NC(C)=O)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)CNC(=O)CNC(=O)CNC(=O)CSC(=O)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1ccn(C2CO[C@H](CO)O2)c(=O)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null |
CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)OCC/C(SC(=O)OCC)=C(\C)N(C=O)Cc1cnc(C)nc1N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 | 0 | null | 0 | null | null | null | null | 1 | 1 | 1 | 1 | 1 |
CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2 | 0 | 0 | 1 | null | 0 | 0 | null | null | 0 | null | null | 0 |
OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOP(=O)(OCC)OCC | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1ccc(F)cc1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O | 0 | null | 0 | null | null | 0 | 0 | 0 | null | 1 | 1 | 1 |
CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOc1cc(OCC)c(C(C)=O)cc1OCC | 0 | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(=O)OCCOCCOCCOC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cn1cnc2c1c(=O)[nH]c(=O)n2C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(CC)c1ccc2c(C)cc(=O)oc2c1 | 1 | null | 1 | null | 0 | null | null | null | 0 | null | null | 1 |
CCN(CC)c1cccc(O)c1 | 0 | 0 | 1 | 0 | 1 | null | 0 | null | 0 | 0 | null | 0 |
Oc1ccc2ccccc2c1/N=N/c1ccccc1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
NC(=S)Nc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1c2ccccc2nc2ccccc12 | 0 | null | 1 | 1 | 1 | null | null | null | 0 | null | 1 | 1 |
CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CNP(=O)(OC)Oc1ccc(C(C)(C)C)cc1Cl | 0 | 0 | 0 | null | 0 | 0 | null | 1 | 0 | 0 | 0 | 0 |
CC(=O)NNc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 |
CC(=O)C1C(=O)C=C(C)OC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1ccc(Nc2ccccc2)cc1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null |
C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 1 |
NNCCO | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOc1ccc(NC(=O)CC(C)O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOP(=S)(OCC)SCSCC | 0 | 0 | 0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC(=O)OCCN(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
Nc1ccc2cc3ccccc3cc2c1 | 0 | null | 1 | null | 1 | null | null | null | 1 | null | 1 | 1 |
CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O | 0 | null | 0 | 0 | null | 0 | null | null | 0 | null | 0 | null |
CCOCC(C)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CN(C)CCCN | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1CCCc2ccccc21 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OC1CCCc2ccccc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccc(N=NNc2ccccc2)cc1 | 0 | 0 | 1 | null | 1 | 0 | null | 1 | 0 | 0 | null | 0 |
O=C(O)C1(C(=O)Nc2ccc(Cl)cc2Cl)CC1 | 0 | null | 1 | null | 0 | 0 | null | 1 | 1 | 0 | null | null |
COC(C)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Subsets and Splits