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=C1Cc2cc(Cl)ccc2N1 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
FC(F)(F)c1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[Si](C)(C)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CCC(Cl)C(Cl)C(Cl)CC(Cl)C(Cl)C(C)Cl | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 1 | 0 |
C=Cc1ccc(C=C)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1ccc([As](=O)(O)O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=[N+]([O-])C(Cl)(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Clc1ccc(Sc2cc(Cl)c(Cl)cc2Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
Cc1ccc(C)c2ccccc12 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S(=O)(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
Cc1nnc2n1-c1sc(CCc3ccc(CC(C)C)cc3)cc1C(c1ccccc1Cl)=NC2C | 0 | null | 0 | 1 | null | 0 | null | 1 | 0 | null | 1 | null |
CCC(=O)[O-].CCC(=O)[O-] | 0 | 0 | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[O-])c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C([O-])CCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)C(OC(=O)c1ccccc1)C(C)(C)COC(=O)c1ccccc1 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | null | 0 |
OCCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(CC(=O)c1ccccc1)c1ccccc1 | 0 | 0 | 1 | null | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 |
CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O | 0 | 0 | 0 | null | null | 0 | null | 1 | 0 | 0 | 1 | null |
COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CCCCOC(=O)c1ccccc1C(=O)OCCCCC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ncc(CO)c(C=O)c1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
NS(=O)(=O)Cc1noc2ccccc12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1 | 0 | 0 | 0 | null | null | 0 | 0 | 1 | 0 | 1 | 1 | null |
O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1cc(F)ccc1N1CCC(C(=O)O)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)O[C@H](C)OC(=O)c1ccc2c(c1)cc(C(=O)NC1CCN(C(C)C)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1 | 0 | null | 0 | null | null | null | null | null | null | null | null | null |
COc1ccc(C(=O)Nc2nc3ccccc3c(NCc3ccccc3)c2C#N)cc1 | 0 | 0 | 1 | null | null | 0 | null | null | 0 | 0 | 1 | null |
O=C(O)c1ccccc1-n1cc(C(=O)O)c(=O)c2cc(Nc3c(F)cc(F)cc3Cl)c(Cl)cc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC[C@H](NC(=O)c1cc(F)ccc1[N-]S(=O)(=O)c1cccc2cccnc12)c1ccccc1 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | 1 | null |
NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccccc4F)o3)CC2)c1 | 0 | null | 0 | null | null | 0 | 0 | 1 | 0 | null | 0 | null |
CCN(Cc1cccnc1)C(=O)c1cccc(Cl)c1[C@]1(C)C(=O)N(Cc2ccc(OC)cc2OC)c2ccc(Cl)cc21 | 0 | null | null | null | null | null | null | null | 0 | 1 | 1 | null |
CC(C)(C)C(=O)CCc1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12 | 0 | null | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
Cc1nc(C)c(Cl)c(O)c1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)=CCCC(C)CC=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=c1oc2ccccc2c(O)c1C1CCCc2ccccc21 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | null | 0 | 0 | 1 | 0 |
COCC(C)OC(C)=O | 1 | 1 | null | 0 | null | null | 0 | null | 0 | 0 | 0 | 0 |
Cc1cc(C)cc(C)c1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cccc(N)c1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1 | 0 | 0 | 0 | null | null | 0 | null | null | null | 0 | 1 | null |
Clc1nc(Cl)nc(Cl)n1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)Cc1ccc(CC(=O)O)cc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC | 1 | 1 | 0 | 0 | 1 | 1 | 0 | null | 0 | null | 1 | null |
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@]4(C)[C@H]5C[C@@H](O)[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@@H]4C3)O[C@@H]2C)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1 | null | null | 0 | null | null | 0 | null | null | null | 0 | 1 | null |
CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1 | 0 | null | null | null | null | null | null | null | null | null | null | null |
CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 1 |
O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 | null | null | null | null | null | null | null | null | null | 0 | null | null |
COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2n1 | 0 | 0 | 1 | 0 | 0 | null | 0 | 1 | 0 | 0 | 0 | 0 |
COc1cc(C)c(Cc2cnc(N)nc2N)cc1OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Oc1ccc(C(O)CNCCCCCCNCC(O)c2ccc(O)c(O)c2)cc1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | null |
CCC1CCC(=O)O1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC(C)(CCC=C(C)C)OC(=O)C=Cc1ccccc1 | 0 | 0 | 0 | null | 1 | 0 | 0 | null | 0 | 1 | null | 0 |
C/C=C/C(=O)Oc1c(CCCCCC(C)C)cc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 | null | 0 | null | null | null | null | null | null | null | 1 | null |
O=C(O)CCCCCCCCCC(=O)O | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc2cc([C@H](C)C(=O)O)ccc2c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1cc(N2CCCCC2)nc(N)[n+]1[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | 1 | null | 0 | null | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1 | 0 | null | 1 | 0 | 0 | null | null | 1 | 1 | 0 | 1 | 1 |
C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)C(C[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](N)[C@H]3O)C=CC=CC=CC=CCCC=CC=C[C@H](C)[C@@H](O)[C@H]1C)O2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCCSc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc(O)cc2C1=O | 0 | null | 0 | 1 | 1 | 1 | null | null | 0 | null | 1 | 1 |
O=C1Cc2ccccc2N1c1c(Cl)cccc1Cl | 0 | 0 | 0 | null | 1 | 1 | 0 | 1 | 0 | 0 | null | 0 |
CCCCCSCCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C | 0 | null | null | null | null | 1 | 1 | null | 1 | null | null | null |
CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
CC(S)C(C)S | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(Nc1ccccc1)N(Cc1ccc(Cl)cc1)C1CCCC1 | 0 | 0 | 1 | 0 | 0 | 0 | null | null | null | 0 | 1 | null |
CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl | 0 | 0 | null | 1 | null | 0 | null | 1 | null | 0 | null | null |
CC(=O)c1ccc[nH]1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)c1cnccn1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCC/C=C/C=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)c1ccccc1OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCc1ccc(C=O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)C1CCCCC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOP(=S)(OCC)SCSc1cc(Cl)ccc1Cl | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC(=O)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(CN(CCN(CC(C)OCCO)CC(C)OCCO)CC(C)OCCO)OCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1 | 0 | null | null | null | null | 0 | null | 0 | null | 0 | null | null |
CO.COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl | 0 | null | null | null | null | null | null | null | null | null | 1 | 1 |
COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 | 0 | 0 | null | null | 0 | 0 | null | null | 0 | 0 | 1 | 0 |
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N=N2)[C@H]1C1CCC(F)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | null | null | null |
CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 | 0 | 0 | null | 0 | null | 0 | null | null | 0 | null | 0 | null |
NC(=O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCNc1nc(Cl)nc(NCC)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(CC)CCOc1ccc(-c2nc3cc(Cl)ccc3s2)cc1 | 0 | null | 1 | null | null | 0 | null | null | null | null | null | null |
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@H](O)C(C)(C)O | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 | null | 1 | null |
O=[Se]=O | 0 | null | 0 | 0 | null | 0 | 0 | 1 | null | 0 | null | 1 |
Oc1ccc2c(c1)OCO2 | 1 | 1 | 0 | null | null | null | null | 0 | 0 | 0 | 0 | 0 |
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