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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl | 0 | 0 | 0 | null | 0 | 1 | null | 1 | 0 | 1 | 0 | 1 |
CN(C)CCCOC1(Cc2ccccc2)CCCCCC1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
Clc1cc(Cl)c(Cl)c(Cl)c1 | 1 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCOC/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1 | 0 | null | 0 | 1 | null | null | 1 | 1 | 0 | null | null | null |
CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C[C@H](NCCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CC[C@@H](CO)NCCN[C@@H](CC)CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N=C(N)NCC1COC2(CCCCC2)O1.N=C(N)NCC1COC2(CCCCC2)O1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)NCC(O)c1cc(O)cc(O)c1.CC(C)(C)NCC(O)c1cc(O)cc(O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C=O)Cc1ccc(C(C)(C)C)cc1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
O=C(Cn1ccnc1[N+](=O)[O-])NCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
NCC(CC(=O)O)c1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl | 0 | 0 | 0 | null | null | 0 | null | null | 0 | null | 1 | null |
Nc1ccc(/N=N/c2ccc(-c3ccc(/N=N/c4c(S(=O)(=O)[O-])cc5cc(S(=O)(=O)[O-])c(/N=N/c6ccccc6)c(O)c5c4N)cc3)cc2)c(N)c1 | 0 | 0 | 1 | null | 0 | 0 | null | 0 | 0 | 0 | 1 | 0 |
O=[Bi]Cl | 0 | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(c1ccc(O)cc1)c1ccc(O)cc1 | 0 | 0 | null | 0 | 1 | 1 | null | 1 | 0 | 0 | 1 | 0 |
CCCCCCCC/C=C\CCCCCCCC(=O)OCCOC(=O)CCCCCCC/C=C\CCCCCCCC | 0 | 0 | null | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCCCCC/C=C\CCCCCCCCOCCO | 0 | null | 0 | null | null | null | null | 1 | 0 | null | 1 | null |
CCCCCCCC/C=C\CCCCCCCC(=O)OCCO | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 1 | 0 | 0 |
O=C1C=CC(=O)N1c1ccc(Cc2ccc(N3C(=O)C=CC3=O)cc2)cc1 | 0 | null | 0 | null | null | null | null | null | null | 1 | null | 1 |
Oc1c(I)cc(I)c2cccnc12 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(=O)N(CC(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 | 0 | 0 | 0 | null | 0 |
CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
O=S([O-])CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)[O-])cc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Nc1ccc(S(N)(=O)=O)cc1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1OC(c2ccc(O)c(S(=O)(=O)[O-])c2)(c2ccc(O)c(S(=O)(=O)[O-])c2)c2c(Br)c(Br)c(Br)c(Br)c21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O | 0 | 0 | 0 | 0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 |
C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I | 1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)Oc1c(OC)cc(C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@H](C(=O)OC)[C@H]2OC)cc1OC | 0 | null | null | 0 | 0 | 0 | null | null | null | null | null | 0 |
CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C([O-])CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=CC2C3CC(C=C3C)C2C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
Nc1ccc2cc3ccc(N)cc3nc2c1.Nc1ccc2cc3ccc(N)cc3nc2c1 | 0 | null | 1 | 1 | 1 | null | null | null | null | 0 | 1 | 1 |
C/C(=C\C(C)CC(C)CC(C)C)C1CC(=O)OC1=O | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
O=C(O)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 | 1 | 0 | 0 | null | 0 |
[Br-].[Na+] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 | 0 | null | 0 | 0 | 0 | 0 | null | 1 | 1 | 0 | 1 | 0 |
CC(CO)(CO)[N+](=O)[O-] | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C)(C)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
[Co+2].c1cc[cH-]c1.c1cc[cH-]c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
CC(C)Oc1ccccc1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc2c(c1)C(=O)c1ccccc1C2=O | 1 | 0 | 1 | null | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 |
CC12CCC(CC1=O)C2(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(OC)C(C)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
SC1CCCC1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1[N-]S(=O)(=O)c2ccccc21.O=C1[N-]S(=O)(=O)c2ccccc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cc(C)ccc1O | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1OC(=O)C2C3C=CC(C3)C12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(CC=O)CC(C)(C)C | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(C)OC[C@@H]2O[C@@]3(C(=O)O)OC(C)(C)O[C@H]3[C@@H]2O1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CCN(CN2CCCCC2)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-] | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | 0 | null |
Clc1ccc2[nH]nnc2c1 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | null | 0 | 0 |
NC(=O)c1ccccc1[N+](=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
NC(=O)c1cccc([N+](=O)[O-])c1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1cccc([N+](=O)[O-])c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1ccccc1[N+](=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)c1ccc(C(c2ccccc2)c2ccc(N(C)C)cc2)cc1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
COc1cc(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Nc1cccc(S(=O)(=O)O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCOc1cc2c(O)c(C(=O)OCC)cnc2cc1OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)OC(=O)Nc1ccc2[nH]c(-c3cscn3)nc2c1 | 0 | null | 1 | null | 1 | 0 | 0 | null | 1 | null | null | 1 |
CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21 | 0 | 0 | null | 1 | null | null | null | 0 | 0 | 0 | 1 | null |
CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC2OC2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O | 0 | null | 0 | 0 | null | 0 | null | null | null | null | 0 | null |
CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)C(C)OC(=O)[C@H](c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Cc1nc(NS(=O)(=O)c2ccc(N)cc2)nc(C)c1Br | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCCCCCCCCCCCCOP(=O)(O)O | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | null | null | null |
COc1ccc2cccc(CCNC(C)=O)c2c1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=C([O-])c1ccccc1C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N#C/C=C/C#N | 0 | 1 | 0 | null | 0 | 1 | null | 1 | 1 | null | null | 0 |
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C | 0 | 0 | 0 | null | 0 | 0 | null | 1 | 0 | 1 | 0 | null |
Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
COc1ccc(C(O)(c2cncnc2)C2CC2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1OC(=O)CCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC(C)NC(C)C | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)N=C=NC(C)C | 0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CC(=O)CC(C)C | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)(C)C | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CC(=O)C=Cc1ccco1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cc(CC(C)N)cc2c1OCO2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(Cc1ccc2c(c1)OCO2)NO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCc1cc(OC)c(C[C@H](C)N)cc1OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCc1cc(OC)c(C[C@@H](C)N)cc1OC | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | null | null | 0 |
COc1ccc(OC)c(CC(C)N)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | null | 0 | 0 |
COc1cc(C[C@@H](C)N)c(OC)cc1C | 0 | 0 | 0 | 0 | null | null | 0 | null | 0 | 0 | 0 | 0 |
O=C(NC(O)C(Cl)(Cl)Cl)NC(O)C(Cl)(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCNC(C)Cc1ccc2c(c1)OCO2 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 |
CNC(C)Cc1ccc2c(c1)OCO2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
CC=Cc1ccc(OC)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C/C=C/c1ccc(OC)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC1(CCC(C)C)C(=O)NC(=O)NC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
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