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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Cn1c([N+](=O)[O-])cnc1COC(N)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OC(c1ccc(F)cc1)(c1cncnc1)c1ccccc1Cl | 0 | 0 | null | 1 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
c1cc(OCC2CO2)ccc1Cc1ccc(OCC2CO2)cc1 | 0 | 0 | 0 | null | 0 | 0 | null | 1 | 0 | null | 0 | 1 |
Oc1ccccc1[Hg]Cl | 0 | 1 | null | null | null | 1 | null | null | null | null | null | null |
C[C@@H]1O[C@@H]1P(=O)([O-])[O-] | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | null | 0 | 0 |
COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)c1cncn1C(C)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cc(NCCCC(C)N)c2ncccc2c1 | 0 | 0 | 1 | null | null | 0 | 0 | null | null | null | null | 1 |
N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@H]12 | 0 | 1 | 0 | 1 | null | null | 1 | 1 | 0 | 0 | null | 1 |
c1ccc(-c2nc[nH]c2-c2ccccc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 1 |
NC(=O)N1c2ccccc2CC(=O)c2ccccc21 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(CC)CC(=O)Nc1c(C)cc(C)cc1C | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)NCCCCCC(=O)O | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1cc(=O)c2ccccc2o1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNC(=O)OCc1cccc(COC(=O)NC)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C(O)CCCCCCCCCCCBr | 0 | null | 0 | null | 0 | 0 | null | null | 0 | 0 | null | 0 |
C=C1C(=O)O[C@H]2[C@H]1CCC(C)=CCC[C@@]1(C)O[C@@H]21 | 0 | 1 | null | null | null | null | null | null | null | null | 0 | 1 |
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C[C@@H](O)C[C@@H]1O | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | null | 0 | null |
CCCN(CC)CC1COC2(CCC(C(C)(C)C)CC2)O1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-] | 0 | null | null | null | null | null | null | null | 0 | null | 1 | null |
COc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4c(sc5ncc(-c6ccccc6)nc54)c3=O)C[C@@H]1CO2 | 0 | null | 0 | null | null | 0 | null | null | null | null | 1 | null |
C[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C | 1 | 1 | null | null | 0 | 0 | 0 | null | 0 | null | 1 | 0 |
COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | null | 0 | 0 |
CC(C)C(=O)c1c(C(C)C)nn2ccccc12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-] | 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](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCCCCCCCCCCCCCCCSCC(COC)COP(=O)([O-])OCC[N+](C)(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C=C(C)C(=O)OCCCC | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)OCC1CO1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCOCC1CO1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)OC=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCn1cc[n+](C)c1C.O=S(=O)([O-])C(F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CC(C)(C)OOC(=O)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1[N-]C(=O)c2ccccc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C[Si](OCCOC)(OCCOC)OCCOC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 |
CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC1(c2ccccc2)C(=O)NCNC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C)(C)OC | 0 | 0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O | 1 | 1 | 0 | null | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCON=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(N=O)C(N)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
COc1cccc(N)c1 | 0 | 0 | null | 0 | 0 | 0 | null | 1 | 0 | 0 | null | 0 |
CC(C)=CCCC(C)CCOC=O | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CN(C)CCC=C1c2ccccc2CCc2ccccc21 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 |
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C | 0 | 0 | 0 | null | null | 0 | null | null | 0 | null | 1 | null |
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)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(=O)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)c1ccc(OC(=O)c2ccccc2O)cc1 | 0 | 0 | null | null | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 |
CCOC(=O)C(=O)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S(=O)(O)c1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(Nc1ccccc1)c1cc(Cl)ccc1O | 0 | 0 | 1 | null | null | null | 0 | 1 | 0 | null | null | null |
CCO[Si](CCCS)(OCC)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNC(=O)Oc1cccc2c1OC(C)(C)O2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1 | 0 | 0 | 1 | null | null | 0 | null | 1 | 0 | 0 | null | 0 |
O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1O[C@H]([C@@H](O)CO)C(O)=C1O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
C1C2OC2C2C1C1CC2C2OC12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@H]([C@@H]3[C@@]1(Cl)C2(Cl)Cl)[C@H]1O[C@@H]41 | 0 | null | 0 | null | null | null | 0 | null | 0 | 0 | 1 | 0 |
OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl | 0 | 0 | 0 | null | null | null | null | null | 0 | null | 1 | null |
O1[As]2O[As]3O[As]1O[As](O2)O3 | 1 | 1 | 0 | 0 | 1 | 0 | null | null | 0 | null | 0 | null |
CC(=O)Oc1ccccc1C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
CCN(CC)C(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S(=O)([O-])O.[Na+] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Cc1cc(CC(=O)[O-])n(C)c1C(=O)c1ccc(Cl)cc1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
N#C[N-]C#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1 | 0 | null | 1 | null | null | 0 | null | 1 | null | 0 | 1 | 0 |
c1cnc2c(c1)ccc1cccnc12 | 0 | 0 | 1 | null | null | 0 | 0 | null | 0 | 1 | 0 | 1 |
ClSC(Cl)(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCC=CC#N | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC=CCC#N | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl | 0 | null | 0 | null | null | null | null | null | null | 1 | null | 1 |
CO/N=C(/C(=O)OC)c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1 | 0 | null | null | null | null | null | null | 1 | 0 | 0 | null | 1 |
NCCO.O=C(O)c1nc(Cl)ccc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=c1oc2ccccc2c(O)c1C(CC(O)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1 | 0 | null | 0 | 0 | 0 | 0 | 1 | null | 0 | null | 1 | 1 |
N[Pt](N)(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
O=C(O)c1cc(Cl)cc(Cl)c1 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1ccc(Cl)c(Cl)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 1 | 0 |
CC1(C)C(=O)N(Cl)C(=O)N1Cl | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CCOC(=O)COCCC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CC[C@H](C)COC(=O)/C=C/c1ccc(/N=C/c2ccc(OC)cc2)cc1 | 0 | 0 | null | null | 1 | 0 | 0 | null | 1 | 0 | null | 0 |
O=Cc1cccc(Oc2ccccc2)c1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C=O)=Cc1ccccc1 | null | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc2oc(=O)ccc2c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCCC[Sn](CCCC)(CCCC)OC(=O)c1ccccc1 | 0 | null | null | null | null | null | 1 | 1 | null | 1 | 1 | null |
CCOC(=S)SSC(=S)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCC[N+](C)(CCCCCCCCCC)CCC[Si](OC)(OC)OC | 0 | null | 0 | null | 0 | null | null | null | null | null | null | null |
CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | 0 | 0 | 0 | 1 | 1 | 1 | null | null | 0 | null | null | null |
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21 | 1 | 1 | 0 | 1 | 0 | 0 | null | null | 0 | 0 | null | 1 |
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