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tox21

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train · 7.83k rows

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[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21	0	0	null	0	0	0	0	0	0	0	0	0
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.CI	0	0	0	0	null	0	0	null	0	null	0	0
CC(C)(C)NSc1nc2ccccc2s1	0	0	1	1	0	0	null	1	0	1	1	0
C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O	0	0	0	null	null	0	null	null	0	1	null	null
CC1=CC(=O)CCC1	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)c1ccccc1C(C)C	0	0	0	0	0	0	0	0	0	0	null	0
O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1	0	0	0	0	0	0	0	0	0	0	0	0
CCCCOCC(C)O	0	0	0	0	0	0	0	null	0	0	null	0
C=C(C)C(=O)OCC[N+](C)(C)C	0	0	0	0	0	0	0	null	0	0	0	0
c1ccc2sc(SN(C3CCCCC3)C3CCCCC3)nc2c1	0	0	1	null	0	0	0	1	0	0	0	0
CC(C)C(=O)OCC(C)(C)C(O)C(C)C	0	0	0	0	0	0	0	0	0	0	0	0
Cc1cccc(Cl)c1	0	0	0	0	0	0	0	0	0	0	0	0
C1=CCCC=CCCC=CCC1	0	0	0	0	0	0	0	0	0	0	0	0
C=C(C)C#N	0	0	0	0	0	0	0	0	0	0	0	0
COP(N)(=O)SC	0	0	0	0	0	0	0	0	0	0	0	0
CCCCSP(=O)(SCCCC)SCCCC	0	0	0	0	0	0	0	0	0	0	0	0
COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC	0	0	0	0	0	0	0	0	0	0	0	0
C[N+]1(C)CCCCC1	0	0	0	0	0	0	0	0	0	0	0	0
Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21	0	null	0	0	0	0	0	0	0	0	0	null
O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F	0	0	null	null	0	0	0	null	0	null	null	0
O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1	0	0	0	0	null	0	0	1	0	0	1	1
Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	0	0	1	0	0	0	0	0	0	0	0	0
CCOC(=O)CCC(C)=O	0	0	0	0	null	0	0	0	0	0	0	0
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	1	1	0	null	0	0	0	0	0	0	0	0
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	1	1	0	0	1	0	0	0	0	0	0	0
CNC(=O)CSP(=O)(OC)OC	0	0	0	0	0	0	0	0	0	0	0	0
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1	1	0	0	0	0	1	0	0	0	0	0	0
C=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1	0	0	0	1	null	0	0	1	0	null	0	0
C=CC(C)=CCC=C(C)C	0	0	0	null	0	0	0	1	0	0	0	0
C=C(C)[C@@H]1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1	0	0	0	1	0	0	0	0	0	0	0	0
CCOC(=O)CC(C)C	0	0	0	0	0	0	0	0	0	0	0	0
CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC	0	0	0	0	0	0	0	0	0	0	0	0
CC1=CCCC(C)(C)C12CCC(C)O2	0	0	0	0	0	0	0	null	0	0	0	0
c1cc(C(c2ccc(OCC3CO3)cc2)c2ccc(OCC3CO3)cc2)ccc1OCC1CO1	0	null	0	null	null	0	null	1	null	1	null	0
CC1(CO)CN(c2ccccc2)NC1=O	0	0	1	null	0	0	null	null	0	0	0	0
C=C(C)C(=O)OCCCCCCCCCCOC(=O)C(=C)C	0	0	0	0	0	0	0	0	0	0	0	0
CCC(=O)OCc1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
Cc1cccc(Nc2ccccc2)c1	0	0	0	1	null	0	0	0	0	0	1	0
O=S(=O)([O-])CC(O)CCl	0	0	0	0	0	0	0	0	0	0	null	0
C=CCOCC(CC)(CO)COCC=C	0	0	0	0	0	0	0	0	0	0	0	0
NS(=O)(=O)c1ccccc1Cl	0	0	0	0	0	0	0	0	0	0	0	0
CCC(C)(CCC(C)C)C(=O)O[Sn](C)(C)OC(=O)C(C)(CC)CCC(C)C	0	0	null	0	0	0	null	1	0	1	0	0
CC(C)(C)C1CCCCC1O	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)CP(=S)([S-])CC(C)C	0	0	0	0	0	0	0	0	0	1	0	0
COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1	1	0	0	null	null	0	null	null	0	null	0	0
CCOc1c(N2CCOCC2)cnn(C)c1=O	null	null	null	null	null	null	null	0	null	0	null	null
CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1	0	0	0	0	0	0	null	0	0	0	0	0
CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	null	null	null	null	null	null	null	0	null	0	null	null
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O	0	0	0	0	0	0	0	0	0	0	0	0
CN(C)C(=O)Nc1ccc(Cl)cc1	0	0	0	0	0	0	0	0	0	0	0	0
Cc1ccc(S(=O)(=O)N=C=O)cc1	0	0	0	0	0	0	0	0	0	0	0	0
NC(=O)c1ccccc1O	0	0	0	0	0	0	0	0	0	0	0	0
O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46.O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	0	0	null	0	0	0	0	0	0	0	0	0
O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O	null	null	null	null	null	null	null	1	null	null	null	null
O=C1NCC2(CCN(CCc3ccccc3)CC2)O1	0	0	0	0	1	0	0	0	0	0	0	0
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N	0	0	null	0	1	0	0	0	0	0	null	0
CC(C)[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2	0	0	0	0	1	0	0	null	0	null	0	0
N=C(N)NCc1cccc(I)c1.N=C(N)NCc1cccc(I)c1	0	0	0	0	null	0	0	null	0	null	0	0
CC(C)NC(C)Cc1ccc(I)cc1	0	0	0	0	1	0	0	null	0	null	null	0
Clc1cc(C(Cl)(Cl)Cl)cnc1Cl	0	0	0	null	0	0	0	null	1	null	null	0
Cc1cn[nH]c1	0	0	0	0	0	0	0	0	0	0	0	0
NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O	null	null	null	null	null	null	null	0	null	0	null	null
C#CCN(C)CCCOc1ccc(Cl)cc1Cl	0	0	null	null	1	0	0	1	0	0	null	0
CCCCCCCCCCCC#N	0	0	0	0	0	0	0	0	0	0	0	0
N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl	0	null	0	null	null	1	null	null	1	1	null	1
Cc1ccc(C)c(O)c1C	0	0	0	0	0	0	0	0	0	0	0	0
C=C(C)C(=O)OCCOCC	0	0	0	0	0	0	0	0	0	0	null	0
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O	0	0	0	0	0	0	0	0	0	0	0	0
O=C=Nc1ccc(Cl)c(Cl)c1	null	null	1	null	0	0	0	null	0	0	1	0
COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl	0	null	null	0	0	0	null	0	0	0	1	0
C#CCOC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1	0	0	0	0	0	0	0	0	0	0	0	0
CC1(C)CON(Cc2ccccc2Cl)C1=O	0	0	0	0	null	0	0	1	0	0	0	0
CCSC(=O)N(CC)C1CCCCC1	0	0	0	0	null	0	0	0	0	0	0	0
COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1	0	0	0	0	0	0	0	0	0	0	null	0
CCNC(=O)NC(=O)/C(C#N)=N/OC	0	0	null	0	0	0	0	0	0	0	0	0
Cc1cc(C2CC2)nc(Nc2ccccc2)n1	0	0	1	null	1	0	0	null	0	null	null	0
COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC	0	0	null	0	0	0	0	1	0	0	0	0
CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1	0	0	0	0	0	0	0	0	0	0	0	0
CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	1	0	null	null	0	0	0	0	0	0	1	0
C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1CC2	1	0	0	0	1	1	0	0	0	0	0	0
CC(=O)SC[C@@H](Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
CCCN1CCC[C@@H]2Cc3n[nH]cc3C[C@H]21	0	0	1	0	0	0	0	0	0	0	0	0
CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1	0	0	0	0	0	0	null	null	0	null	1	0
CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C	0	null	0	1	null	0	null	null	null	null	1	null
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21	1	0	0	1	1	0	0	1	0	null	null	0
CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1	0	null	0	null	0	0	null	1	0	1	1	1
O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1	0	0	0	0	0	0	0	0	0	0	0	0
C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	0	0	0	0	0	0	0	null	0	null	0	0
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	0	0	0	0	0	0	0	0	0	0	0	0
CCCCCCCCCCCCOS(=O)(=O)O.OCCN(CCO)CCO	0	0	0	0	0	0	0	0	0	0	0	0
[O-]c1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
c1ccc2c(c1)c1cccc3ccc4cccc2c4c31	0	1	1	0	0	0	1	1	0	0	1	1
C=CCNCC=C	0	0	0	0	0	0	0	0	0	0	0	0
CCCCC/C=C/C=C/C=O	0	0	0	0	0	0	null	null	0	1	1	null
C1CCC2CCCCC2C1	0	0	0	0	0	0	0	null	0	0	0	0
CCCCCCCCCC	0	0	0	0	0	0	0	1	0	0	0	0
C=C(C)C(=O)OCCCCCCCCCC	0	0	0	0	0	0	0	0	0	null	0	0
C=CC(=O)NC(C)(C)CC(C)=O	0	0	0	0	0	0	0	0	0	0	0	0
CC(=O)CC(C)(C)O	0	0	0	0	0	0	0	0	0	0	0	0
CN(C)C(=O)C1(N2CCCCC2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3ccccc3)CCO2)CC1	0	null	0	null	null	null	null	null	null	null	null	null