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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCCCCCN | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | null | 0 |
OCCNCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C(C)CNCC | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC(CC)C(=O)OCCOCCOCCOCCOC(=O)C(CC)CCCC | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N#Cc1nc(Cl)c(Cl)c(Cl)c1Cl | 0 | null | null | null | null | 1 | null | null | 1 | null | null | 1 |
O=C1c2ccccc2C(=O)N1SC1CCCCC1 | 0 | null | 0 | null | 0 | 0 | null | 0 | 0 | 1 | 1 | null |
CC[Si](OC(C)=O)(OC(C)=O)OC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCOCC(C)OCC(C)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
O=C1c2ccccc2C(=O)N1CCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1 | 0 | 0 | 0 | null | null | 0 | null | 0 | 0 | 0 | null | 1 |
CCOc1ccc(NC(=O)CC(C)=O)cc1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(CS)OCCOC(=O)CS | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
CC(O)C(=O)O[Hg]c1ccccc1 | 0 | 1 | null | null | null | 1 | 1 | null | null | 1 | null | 1 |
CCN(CC)C(=O)N(CC)CC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc(N)cc1S(=O)(=O)O | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)c1ccccc1C(=C1C=C(Br)C(=O)C(Br)=C1)c1cc(Br)c(O)c(Br)c1 | 0 | 0 | 0 | 0 | 0 | null | null | 1 | null | null | 1 | null |
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[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 | null | 0 | null | null | null | null | 1 | 0 | null | null |
COC(=O)COc1ccc(Cl)cc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 | 0 | 1 | 0 | null | null | 0 | null | null | 1 | null | null | 1 |
C=C(C)CCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=C1OC(O)C(C(Cl)Cl)=C1Cl | 0 | 1 | 0 | null | 0 | null | 1 | 1 | 1 | null | null | 1 |
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | 1 | 1 | 0 | null | null | 0 | 0 | 1 | 0 | 0 | null | 1 |
Nc1ccc(Oc2ccc(Cl)cc2)cc1 | 0 | 0 | null | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
Cc1cc(O)ccc1N | 0 | 0 | 1 | null | 0 | 0 | 0 | null | 0 | 1 | 1 | null |
Nc1ccc2c3c(cccc13)-c1ccccc1-2 | 0 | null | 1 | null | 1 | null | null | null | 0 | null | null | null |
Cc1cccc(O)c1N | 0 | 0 | 1 | null | 0 | 0 | null | 1 | 0 | 0 | 0 | 1 |
CCCCCCCCCCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F | 0 | null | null | 1 | null | null | null | 1 | 0 | null | 1 | null |
CCCCCCCCCCl | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N#Cc1cc2ccccc2c2ccccc12 | 1 | 0 | 1 | null | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 0 | null | null | null | null | null | 1 | null | 0 | 1 | 1 | null |
CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)COc1nc(Cl)c(Cl)cc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Nc1ccc(N=Nc2ccccc2)c(N)n1 | 0 | 0 | 1 | null | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 1 |
Cc1cccc(S(=O)(=O)[O-])c1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCCCCCCCCCOCC1CO1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCCl | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
CCCCCCCCCCCC(=O)N(CCO)CCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3C=C | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 |
CC(C)CCOC(=O)c1ccc(N(C)C)cc1 | 0 | 0 | null | null | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
Oc1cc(O)cc(O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=c1[nH]c(=O)c2ccccc2o1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1ccc(OCCCOc2ccc(C(=O)O)cc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC(C)(CCC=C(C)C)OC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCC(CO)(CO)CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)C(=O)Nc1cccc(-c2nnn[nH]2)c1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1 | 0 | null | null | null | null | null | null | null | null | null | 1 | null |
CCCCC(=O)Cl | null | null | null | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 |
Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O | 0 | 0 | null | null | null | 0 | null | null | null | 0 | null | 1 |
CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CC(=O)N[C@H]([C@@H](O)CC(=O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@@](OC(=O)C=Cc2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@@H](OC)[C@@H](C)O5)[C@@H](OC(=O)O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(C)=O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1 | 0 | null | null | 1 | null | null | null | null | 0 | null | 1 | 1 |
CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=C[C@]2(C)OC2C1C | 0 | 0 | 0 | null | null | 0 | null | null | 0 | null | 0 | 1 |
CC(C)CCOC(=O)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc(C)c(C)c(O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CCC(=O)OCCC(C)CCC=C(C)C | 0 | 0 | 0 | 0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)COC(=O)c1ccccc1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC(C)C)c(C(=O)OCCCCCCCC(C)C)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
CCCCCCCCCCCC(=O)O.OCCN(CCO)CCO | 0 | 0 | 0 | null | null | 0 | 0 | null | 0 | null | 0 | 0 |
CCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCOC(C)=O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)OCCC1CCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl | 0 | 0 | 0 | 1 | null | null | null | 1 | null | 0 | null | null |
CCN(CC)C(=S)SSC(=S)N(CC)CC | 0 | 1 | 1 | null | null | 0 | 1 | null | 1 | 1 | 1 | 0 |
CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1 | null | null | null | null | null | null | null | 0 | null | 1 | null | null |
CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 | 0 | 0 | 1 | 1 | null | 0 | 0 | null | 0 | null | 1 | null |
C1CCOC1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1C(C)(C)CCCC1(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=CCC(C(C)(C)O)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)c1ccc(O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
F[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 | null | null | null | null | 1 | 1 | 1 | null | 1 | 1 | null |
CCOc1ccc(O)cc1 | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | 0 | 0 | 0 |
O=S1(=O)OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl | 0 | 0 | 0 | null | 0 | 0 | 0 | 1 | 0 | null | null | 0 |
CCSCc1ccccc1OC(=O)NC | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Brc1nc2ccccc2s1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CCC(C)Br | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N#CCc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1ccc(CO)o1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N#Cc1ccccc1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N#CCBr | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)CBr | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CN1CC(O)C2=C/C(=N/NC(N)=O)C(=O)C=C21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Cc1ccc(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | null | 0 | 0 |
O=S(=O)(O)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 1 | 1 | 0 | null | 1 | null | 0 | null | 0 | 0 | 0 | 0 |
N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2Br)c(Br)c1 | 0 | null | 0 | 0 | null | 0 | 0 | null | 0 | null | 0 | 0 |
CN1[C@H]2CCC[C@@H]1C[C@H](NC(=O)c1nn(C)c3ccccc13)C2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C(Cl)/C=C/C(=O)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCC[C@H]2O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | null | 0 |
CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I | 0 | 0 | 1 | null | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 |
COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C | 1 | 0 | 1 | null | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C | 0 | null | null | null | null | null | null | null | null | 0 | null | null |
CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1 | 0 | 0 | 0 | 0 | null | 0 | 1 | 1 | 0 | 0 | 1 | 0 |
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