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=P1(N(CCCl)CCCl)NCCCO1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@H]1C[C@H](C)C(=O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1 | 0 | 0 | 0 | 1 | null | 0 | null | null | null | 0 | null | 1 |
CCS(=O)(=O)CCSP(=O)(OC)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
C1CCC2OC2C1 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 |
O=C1C=CCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CCCC1 | null | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1cc2c3c(c1)ccc1cccc(c13)C2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
N#Cc1ccccc1C#N | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=CC[C@H](C(C)C)C=C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
O=C(Cl)OCCOCCOC(=O)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)CCc1ccc(OC(C)=O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=c1c(O)c(O)c1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1ccccn1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=Nc2ccccc2C1(C)C | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1 | 0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | null | 0 | 0 | null | 0 |
COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 |
COc1nc(N)nc2nc[nH]c12 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 | 0 | null | null | null | null | 0 | null | null | null | 0 | null | 0 |
CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
O=P(O)(O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C(C)C(N)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 |
COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 |
Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1 | 1 | 1 | 0 | null | 1 | 1 | 0 | 0 | 0 | 0 | null | 0 |
CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | null | 0 | 0 |
COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1 | 1 | null | 0 | 1 | 1 | null | null | null | 0 | 0 | null | 0 |
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC)c(C(=O)OCCCCCCCC)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(OC(=O)CCC)C(=O)OCCCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C[C@@H](CC[N+]12CCC(C3CCCCC3)(CC1)CC2)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | 0 | null | 0 | null | null | null | 0 | null | 0 | null | 0 | null |
CCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(Cc3ccccn3)nc2c(=O)[nH]1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 |
COCCOC[C@H](CC1(C(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)CCCC1)C(=O)Oc1ccc2c(c1)CCC2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
COCc1nnc(-c2ccc[n+]([O-])c2)n1-c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
C=CC(=O)OCCCC | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@@H](Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNCc1cc(F)ccc1Oc1ccc(Cl)c(Cl)c1 | 0 | 0 | 0 | null | null | 0 | 0 | null | 0 | 0 | null | null |
CC(C)(O)c1ccc(CNC(=O)c2cccnc2Oc2ccc3nonc3c2)cc1 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C | null | null | null | null | null | null | null | null | null | 0 | null | null |
CC(C)C[C@@H]1[C@H](c2ccccc2)OC(=O)N1CCCN1CCCCCC1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
CCCCN(CCN(CCCC)C(=O)N1CCOCC1)C(=O)N1CCOCC1 | null | null | null | null | null | null | null | 0 | null | null | null | null |
CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc3n21 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCC(CN)=C(c1ccccc1)c1ccccc1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
Cc1ccc(-c2ccccc2C#N)cc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
COCCc1ccccn1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
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 | null | null | null | null | null | null | null | null | null | 0 | null | null |
CS(=O)(=O)c1ccc(-c2cn3ccccc3n2)cc1 | null | null | null | null | null | null | null | 0 | null | null | null | null |
C=C(NC(=O)C(=C)NC(=O)c1csc(C2=NC3c4csc(n4)C4NC(=O)c5csc(n5)C(C(C)(O)C(C)O)NC(=O)C5CSC(=N5)/C(=C\C)NC(=O)C(C(C)O)NC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)CC)NC2C=Cc3c(C(C)O)cc(nc3C2O)C(=O)OC4C)n1)C(N)=O | 0 | 0 | 0 | null | 0 | null | 1 | null | 1 | null | null | 1 |
Cc1ccc(C=O)cc1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)NC(=O)c1ccccc1N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)CONC(=O)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C(C)C | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | null | null | 0 |
O=C(Nc1ccccc1)c1ccccc1I | 0 | 0 | 1 | null | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
CCOC(=O)Cn1c(=O)sc2cccc(Cl)c21 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)OC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1 | 0 | 0 | 0 | null | 1 | 1 | null | 1 | 0 | 0 | null | 0 |
O=S(=O)(Oc1ccc(Cl)cc1)c1ccccc1 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC12CCC(C1)C(C)(C)C2O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC(CC)C(=O)OC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F | 0 | 0 | 0 | 0 | null | 0 | 1 | 1 | 0 | null | null | null |
COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N=C(N)N1CCc2ccccc2C1.N=C(N)N1CCc2ccccc2C1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCOc1ccc(OCCCN2CCOCC2)cc1 | 0 | 0 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
CN1CCC(OC(c2ccccc2)c2ccccc2)CC1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
CN1CCN(C(c2ccccc2)c2ccccc2)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(O)CN(CCCN(C)C)CCCN(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)CC/C=C1/c2ccccc2CSc2ccccc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 1 |
CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC | 0 | 0 | null | 0 | null | 0 | 0 | null | 0 | 0 | null | null |
CN(C)CCCNCCCN(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Fc1ccc(Br)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1c[nH]cn1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC[N+](CCC)(CCC)CCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(OCCOCCOCCOC(=O)c1ccccc1)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C(C)C1CC=C(C)CC1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NC(CSCC(=O)O)C(=O)O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CN1C2=CC(=O)C(=NNC(N)=O)C=C2CC1S(=O)(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C[N+](C)(C)CCOC(N)=O | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 |
NC(=O)N1c2ccccc2C=Cc2ccccc21 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)n1ccn(C)c1=S | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)c1cccc(O)c1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 |
CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1.COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=CC23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 | 0 | 0 | null | 1 | null | 0 | null | null | null | null | null | 1 |
CC(=O)CCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCC=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
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