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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
CC[C@@H](N)CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
OC[C@@H](O)[C@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC=C(CC)C(=O)NC(N)=O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | null | 0 | 0 |
C[C@H]1C[C@H](O)c2ccsc2S1(=O)=O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
NNCCc1ccccc1 | 1 | 0 | 1 | null | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
c1ccc(OCC2CO2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
NNc1ccccc1 | 0 | 0 | 1 | 0 | 0 | 0 | null | 1 | 0 | 0 | 1 | 0 |
CNC[C@H](O)c1cccc(O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(O)CN(CC(C)O)CC(C)O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NC(Cc1c[nH]c2ccccc12)C(=O)O | 0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC(=O)OCC(C)O | 0 | 0 | 0 | null | 0 | null | 1 | 1 | 0 | 0 | 0 | 0 |
COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1 | 0 | 0 | 0 | null | 1 | 0 | 0 | null | 0 | 0 | 0 | 0 |
Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc(N)c([N+](=O)[O-])c1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)=CCCC(C)C=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21 | 1 | 0 | null | null | null | 0 | 0 | 0 | 1 | 0 | null | 0 |
C=CCOC(=O)CCC1CCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CCOC(=O)CC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=CC[C@H](CC=O)C1(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1 | 0 | 0 | null | null | null | 0 | null | null | null | 1 | 1 | 0 |
C(=NC1CCCCC1)=NC1CCCCC1 | 0 | 0 | 0 | 1 | 1 | 0 | null | null | 0 | 0 | 1 | null |
CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 | 0 | null | 0 | null | null | 0 | 0 | 1 | null | null | 1 | null |
OCc1cccnc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(OCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1)c1cccnc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=S(=O)(O)c1ccccc1 | 0 | 1 | 0 | 1 | 0 | null | 1 | null | 0 | null | null | 1 |
CC(C=O)Cc1ccc2c(c1)OCO2 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCN(CCCC)C(=O)N(CCCC)CCCC | 0 | 0 | 0 | null | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 |
OC1OCCOC1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(COC(=O)c1ccccc1)COC(=O)c1ccccc1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@]1(C)[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]21 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1 | 0 | 0 | 0 | null | null | 0 | 0 | null | 0 | null | 1 | null |
Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | null |
Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)NC(=O)CCC(=O)O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | null |
ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 | 0 | 1 | null |
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O | 0 | 0 | 0 | null | 1 | 1 | 0 | null | 0 | 0 | 0 | 0 |
CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C | 1 | 0 | null | null | 1 | 0 | 0 | null | null | 0 | 0 | 0 |
O=C1NC(=O)[C@@H]2CC=CC[C@H]12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCCCCC(O)CO | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1ccc(O)c(C(=O)O)c1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCOS(=O)(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
CCCCCCCCCCOS(=O)(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
Cc1cccn2c(=O)c(-c3nnn[n-]3)cnc12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Nc1ncnc(Nc2ccccc2)n1 | 0 | 0 | 0 | null | null | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)[O-])C(C)C | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | null | 0 | 0 |
C[C@]12CC[C@H]3[C@@H](CCC4=C(Cl)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | 1 | 1 | 0 | null | 1 | 1 | null | null | 0 | null | null | 0 |
COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C | 1 | 1 | 0 | 0 | 1 | 1 | 0 | null | 0 | null | 0 | 0 |
CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 1 | 0 |
COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1 | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | null | null | 0 |
O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 1 | 1 | 0 | null | 1 | 1 | 0 | null | 0 | null | 0 | 0 |
CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 |
COc1cccc(OC)c1C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCP(CCCC)CCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
COc1ccc2cc(S(=O)(=O)N[C@H](CC(=O)N[C@H](Cc3ccc(CN4[C@@H](C)CCC[C@H]4C)cc3)C(=O)N(C)C(C)C)c3ccc4c(c3)OCO4)ccc2c1 | 0 | 0 | 0 | null | null | null | null | null | null | 0 | 1 | null |
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCOC(=N)CC(=O)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H](O)[C@H]1CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1 | 0 | null | null | null | null | 0 | null | 0 | 0 | 0 | null | 1 |
Nc1nc(NC2CC2)c2ncn([C@@H]3C=C[C@@H](CO)C3)c2n1 | 0 | 0 | 1 | null | 1 | 0 | 0 | null | 1 | null | 0 | 0 |
CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 | 0 | 0 | null | null | null | 0 | null | null | null | null | null | null |
C#CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N[C@@H](CSCCCO)C(=O)O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=C(O)C(=O)Cc1ccccc1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | null | 0 | 0 |
CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1 | 0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCOP(=O)(N=C1SCCS1)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1 | 0 | 0 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
O=C([O-])C[C@H](O)CC(O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 | 0 | null | 0 | 1 | 0 | null | 0 | null | 0 | null | null | 0 |
CC(=O)S[C@H](C(=O)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)O)N2C1=O)C(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1 | 0 | null | 0 | 1 | 1 | 0 | null | 1 | 0 | 0 | 1 | null |
Brc1cccc(-c2ccccc2)c1 | null | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
Brc1ccccc1-c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
Cc1onc(-c2ccccc2)c1C(=O)Cl | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1 | null | null | null | null | null | null | null | 0 | null | null | null | null |
CC(Cc1ccccc1)NCCCCl | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
Brc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 | 0 | null | 0 | null | null | null | 0 | null | null | null | null | 1 |
CC(C)(Oc1ccc(Cl)cc1)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O | 0 | 0 | 0 | null | null | 0 | 0 | null | null | null | 1 | 1 |
CC=CC(=O)N(CC)c1ccccc1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1c(O)c(=O)ccn1C | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C | 0 | null | 0 | null | null | 0 | 0 | null | 1 | 0 | null | null |
O=C(O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)c1 | 0 | null | 0 | 0 | 0 | 0 | null | null | 0 | 0 | null | 0 |
Cc1cc(F)ccc1-c1cc(N2CC[C@@H](O)[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | 0 | 0 | 0 | null | null | null | null | 1 | null | null | null | null |
O=C(CCCCCCCCc1cccnc1)N1CCC(C=C(c2ccccc2)c2ccccc2)CC1 | 0 | 0 | 0 | null | null | null | null | null | 0 | 1 | null | null |
Cn1c(=O)cc(Oc2ccc(F)cc2F)c2cnc(NCC(C)(C)O)nc21 | 0 | 0 | 0 | 0 | null | 0 | null | 1 | 0 | 0 | null | 0 |
CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnccn2)cc1Cl | 0 | 0 | 0 | null | null | 0 | null | 1 | 0 | 0 | null | 0 |
CCCN(C1CCN(C(=O)C2CCNCC2)CC1)[C@@H]1CCc2ccc(OC)cc2C1 | 0 | 0 | 0 | null | 1 | 0 | 0 | null | 0 | 0 | 0 | null |
CC(C)CC(O)Cc1ccccc1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(C)SC(C)(C)SC(C)(C)S1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
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