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=C(C(=O)c1ccco1)c1ccco1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
CNC[C@H](O)c1ccc(O)c(O)c1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=c1cccccc1O | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 | null | null | 0 |
N=C(N)NCCCC[C@@H]1NC(=O)CCSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1 | 0 | 0 | 1 | 1 | null | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
CSc1nc(NC(C)C)nc(NC(C)C)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)N(C(=O)CCl)c1ccccc1 | 0 | 0 | null | null | null | 0 | null | null | 0 | null | 0 | 1 |
N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 1 | 0 | null | 1 |
C[C@@]12C=CC[C@H]1[C@@H]1CC[C@H]3CC(=O)CC[C@]3(C)[C@H]1CC2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | null | 0 | null | 1 | 0 |
C=CCc1cc(OC)c(O)c(C(=O)NCCO)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(CC)CCNC(=O)C1C(C)=NC(/C=C2\C(=O)Nc3ccc(F)cc32)=C1C.O=C(O)CC(O)C(=O)O | null | null | null | null | null | null | null | null | null | 0 | null | null |
CC(C)C[C@H](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)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O | 0 | 1 | 0 | null | null | null | 0 | null | 1 | null | 1 | 1 |
O=C(CS(=O)C(c1ccccc1)c1ccccc1)NO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCOC(=O)COc1ccc2c(C)c(CCN(CC)CC)c(=O)oc2c1Cl | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(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)C4=O | 0 | 0 | 0 | 0 | 0 | 0 | null | 1 | 0 | 0 | null | 0 |
Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 0 | 1 | 0 | null | null | null | null | null | 0 | 1 | 1 | null |
CCOC(=O)c1ccccc1OC | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCOC(C)=O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)C(=O)Nc1cccc(C2CN3CCSC3=N2)c1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Brc1ccc(-c2ccccc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCC(CBr)(CBr)CBr | 0 | 0 | null | null | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C(O)C(Cl)Br | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
O=C(O)C(Cl)(Cl)Br | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 | 0 | 1 | 0 | null | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
NC(CCC(=O)O)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC[n+]1ccccc1 | 1 | 1 | 0 | 0 | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
Cc1nc(C2CCCCC2)c(-c2ccc(S(N)(=O)=O)c(F)c2)o1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
CC(C)C(=O)Nc1cccc(C(F)(F)F)c1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2 | null | null | null | null | null | null | null | null | null | 0 | null | null |
CCCCC(O)/C=C(C)/C=C/C=C/C(=O)N1CCCC1=O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCCC[n+]1ccccc1.F[B-](F)(F)F | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCC(=O)O[C@@H]1C=C2CCC3C(CCC4(C)C3CC[C@@H]4OC(=O)CC)C2CC1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
COc1cc2c(cc1OC)C(=O)CC2 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=c1[nH]c2ccccc2n1C1CCNCC1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
OCCCCCCCl | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C | 0 | 0 | 0 | 0 | 0 | 0 | null | 1 | 0 | 0 | 0 | 0 |
O=c1[nH]c2cc(Cl)ccc2n1C1CCNCC1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
c1ccc(-c2ccccn2)nc1 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C[C@@H](O)[C@H](O)[C@H](O)CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(Nc1cccc(Cl)c1)OCC#CCCl | 0 | null | 1 | null | null | 0 | null | 1 | null | 1 | 1 | 1 |
CSc1nc(N=[N+]=[N-])nc(NC(C)C)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CN1[C@H]2CC[C@@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null |
Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccc2c(c1)sc1ccccc12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Oc1ccccc1F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Fc1ccccc1-c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Oc1cccc(Nc2ccccc2)c1 | 0 | 0 | null | null | 1 | 1 | 0 | null | 0 | 0 | 1 | 0 |
C=CCC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O | 0 | 0 | 0 | null | null | 0 | null | null | 0 | null | null | null |
CC(C)=CC(=O)C=C(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(CCC(=O)O)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)CCC=C(C)CCC=C(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(CC(=O)O)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)C(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)C1=C(C)[C@@H]2C[C@]3(C1)[C@@H](CC[C@H]3C)C2(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=COCC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
C=C(C)C(=O)OCCOCCOCCOC(=O)C(=C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)=CC=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C#N)C(C)(C)C#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)c1ccc(N(C)C)cc1 | 0 | 0 | 1 | null | null | 0 | null | 1 | 0 | 0 | 0 | 0 |
CN(C)CCN(C)C | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CSSC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOc1ccccc1N | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C(=O)CCC2(C)C)C(C)(C)CCC1=O | 0 | 0 | 0 | 0 | 1 | 1 | 0 | null | 0 | null | 0 | 0 |
CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1 | 0 | null | null | null | null | 0 | null | null | 0 | 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)CCCC(C)(C)O | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 | null | 1 | null |
CC(C)C(C)C | null | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCC(C)(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O | 0 | 0 | null | 0 | null | 0 | null | null | null | null | 1 | null |
CC(Cl)(Cl)[N+](=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCC=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)C(=O)O | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=[N+]([O-])C(Br)Br | 0 | 0 | null | null | 0 | 0 | 0 | 1 | null | 0 | 1 | null |
CCC(C)C(C)=O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)C=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(CCC(=O)O)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC(C)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc(N)no1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
N=C(N)NN=Cc1c(Cl)cccc1Cl | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=C(O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CNCCCCOc1ccccc1Cc1ccccc1 | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | 0 | null | 0 |
Cc1ccc2c(c1)c1c3n2CCNC3CCC1 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 |
CCN(CC)CCOc1ccc(Cc2ccccc2)cc1 | 0 | null | null | 0 | null | null | 0 | null | 0 | 0 | null | 0 |
CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(O)c(OC)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 1 | 0 |
CCC1(c2ccc(N)cc2)CCC(=O)NC1=O | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1 | 0 | 0 | 1 | null | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
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