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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 ⌀
Cc1cscn1	0	0	0	0	0	0	0	0	0	0	null	0
NC1CCCCC1N	0	0	0	0	0	0	0	0	0	0	0	0
O=C(Cl)c1c(Cl)c(Cl)c(C(=O)Cl)c(Cl)c1Cl	0	0	0	0	0	0	0	0	0	0	0	0
C[Sn](C)(Cl)Cl	0	0	0	null	0	0	0	1	0	1	0	0
CCCCC(CC)C(=O)Cl	0	0	0	0	0	0	0	0	0	0	0	0
CCOCCC(=O)OCC	0	0	0	0	0	0	0	0	0	0	0	0
N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2	0	0	0	0	0	0	0	null	0	null	null	1
CN(N=O)c1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
O=NN1CCOCC1	0	0	0	0	0	0	0	0	0	0	0	0
NC(=O)Nc1nc2ccccc2[nH]1	0	0	null	null	0	0	0	null	0	0	null	0
O=NN1CCNCC1	0	0	0	0	0	0	0	0	0	null	0	0
OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1	0	0	0	0	0	0	0	0	0	0	null	0
COc1cc2c(cc1OC)[C@@H](c1ccccc1)CN(C)CC2	0	0	null	0	0	0	0	null	0	null	null	0
COc1ccc(CCNC[C@H](O)c2ccc(O)cc2)cc1OC	0	0	null	0	0	0	0	null	0	null	0	0
COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(C)c(=O)n1CC2	0	null	null	null	null	0	null	null	null	null	null	null
Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl)cc1	0	1	0	0	null	null	null	0	1	0	null	null
CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21	0	0	0	null	null	0	null	0	0	0	null	1
CC(C)(C)NCC(O)c1ccccc1Cl	0	0	null	0	0	0	0	0	0	0	0	0
CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1	0	null	1	0	1	0	0	null	0	null	0	0
COC(=O)CC(C)CCC=C(C)C	0	0	0	0	0	0	0	null	0	null	0	0
CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C	0	0	0	0	0	0	0	null	0	1	null	0
O=S1OCCO1	0	0	0	0	0	0	0	0	0	0	0	0
OCC(O)CCl	0	0	0	0	0	0	0	0	0	0	0	0
COC(C)(C)CCO	0	0	0	0	0	0	0	0	0	0	0	0
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	1	1	0	0	1	1	0	null	0	0	0	1
OCC(O)CO	0	0	0	0	0	0	0	0	0	0	0	0
O=S(=O)(O)c1ccc(O)c2ncccc12	0	0	0	0	0	0	0	1	0	0	0	0
Cc1ccc(S(=O)(=O)O)cc1.O	0	0	null	0	0	0	0	0	0	0	0	0
Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1	0	0	1	null	1	1	0	null	0	0	1	1
COC(OC)(C(=O)c1ccccc1)c1ccccc1	0	0	0	null	1	1	0	0	0	0	0	0
C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@]21CC[C@@]3(C)O	0	0	0	0	0	0	0	null	0	null	1	0
CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1	0	0	0	null	1	null	0	1	0	null	1	1
O=S(=O)(O)O	0	0	0	0	0	0	0	null	0	0	null	0
O=C(c1ccc(O)c(O)c1)c1ccc(O)cc1O	0	0	1	1	1	1	0	null	0	1	1	null
[Fe+2]	0	0	0	0	0	0	0	null	0	0	0	0
c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12	0	0	1	0	0	1	0	1	1	null	0	1
Nc1ccc(O)c(N)c1	0	0	0	0	null	0	0	0	0	0	1	0
Nc1ccc(NC(=O)c2ccc(N)cc2)cc1	0	0	0	0	0	0	0	0	0	0	1	0
Cc1ccc(N)cc1N	0	0	1	0	0	0	0	null	0	0	1	0
CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1	0	0	1	0	0	0	0	0	0	0	0	0
CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21	0	0	0	null	null	0	0	0	1	0	0	0
CC(C)(C)C(=O)O	0	0	0	0	0	0	0	0	0	0	null	0
CC(C)(CO)[N+](=O)[O-]	0	0	0	0	1	0	0	0	0	0	0	0
CCOC(=O)[C@@H](C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1	0	null	0	null	0	0	0	null	0	0	0	0
CCCCCCCCCCCCS	0	0	0	0	0	0	0	0	0	0	0	0
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1	0	null	1	1	0	null	0	0	0	1	null	null
CSC1=N[C@@](C)(c2ccccc2)C(=O)N1Nc1ccccc1	0	null	0	1	null	null	null	1	0	0	1	0
CCCCCCCCCCCCc1ccc(O)cc1	0	null	0	null	1	1	null	null	0	null	1	null
C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1	0	null	0	0	0	0	0	0	0	0	0	0
CCC1(c2ccccc2)CCC(=O)NC1=O	null	null	null	null	null	null	null	0	null	0	null	null
CC(C)CN(C[C@@H](OP(=O)([O-])[O-])[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1	0	0	0	0	0	0	0	null	0	null	0	0
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O	0	0	0	0	0	0	0	0	0	0	0	0
OCCN(CCO)c1cccc(Cl)c1	0	0	0	0	0	0	0	0	0	0	0	0
CCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl	0	0	0	1	null	0	0	null	0	0	0	0
O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1	1	null	1	null	1	0	0	null	1	0	0	0
CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1	0	0	0	0	0	0	0	0	0	0	null	0
CC(C)=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C	0	0	null	0	0	0	0	0	0	0	null	0
CCCCCCCCCC[N+](C)(C)CCCCCCCCCC	0	null	0	null	null	0	null	null	0	null	null	null
COc1ccccc1NC(=O)CC(C)=O	0	0	1	0	0	0	0	1	0	0	0	0
Cn1cnc2c(=O)nc(N)[nH]c21	0	0	0	0	0	0	0	0	0	0	null	0
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1	1	0	null	null	0	null	0	null	0	0	null	0
N=C(N)NC(=N)N1CCOCC1	0	0	0	0	0	0	0	0	0	0	0	0
Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1	0	0	0	0	0	0	null	null	0	null	null	0
CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1	0	0	0	null	0	0	0	null	0	0	0	0
CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	1	1	null	null	0	null	0	0	0	0	0	0
CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1	0	0	0	0	0	0	0	0	0	0	0	0
CCCCc1cc2ccccc2c(OCCN(C)C)n1	0	null	0	0	0	0	0	0	0	0	null	0
CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1	0	null	0	null	0	0	0	0	0	0	null	0
CC1=CC(=O)[C@H]2C[C@@H]1C2(C)C	0	0	0	0	0	0	0	0	0	0	null	0
Nc1c(Cl)c(F)nc(OCC(=O)O)c1Cl	0	0	0	0	0	0	0	0	0	0	0	0
CO/N=C(/C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F	0	null	0	null	null	null	null	1	0	0	1	null
O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1ccc(O)cc1	null	null	null	null	null	null	null	1	null	0	null	null
Cc1ccc(C(C)C)c(O)c1	0	0	0	0	0	0	0	0	0	0	1	0
O=c1cc[nH]c(=S)[nH]1	0	0	0	0	0	0	0	0	0	0	0	0
Nc1ccc(Sc2ccc(N)cc2)cc1	0	0	1	null	null	1	0	null	0	0	0	0
CC(=O)OCCOC(C)=O	0	0	0	0	0	0	0	0	0	0	0	0
CCCCCCCCCCCCCCCCCC(=O)OCCO	0	0	0	0	1	0	0	null	0	null	0	0
CCCCCCCC	0	0	0	null	null	null	0	0	0	0	0	0
N=C1NC(=N)c2cc3ccccc3cc21	0	1	1	null	null	null	null	1	1	1	1	1
C1=CCCC=CCC1	0	0	0	0	0	0	0	0	0	0	0	0
CCCCCCCCCCCC(=O)OC	0	0	0	0	0	0	0	0	0	0	0	0
Oc1ccc(O)c2c(O)cccc12	0	0	1	0	0	0	0	null	0	0	0	0
N#C[S-]	0	0	0	0	0	0	0	0	0	0	0	0
CC(N)=S	0	0	null	0	0	0	0	0	0	0	0	0
Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C	0	null	null	null	null	null	null	null	null	1	1	null
COc1ccccc1N1CCNCC1	0	0	0	0	0	0	0	0	0	0	0	0
Nc1ccccc1Nc1ccccc1	0	null	1	null	0	null	null	1	0	1	null	0
CCC[N+]1(C)CCCC1	0	0	0	0	0	0	0	0	0	0	0	0
CCCCCCCCCCCCCCCCI	0	0	0	0	0	0	0	0	0	0	0	0
O=[N+]([O-])c1ccc2[nH]ncc2c1	0	0	0	0	0	0	0	0	0	0	null	0
CCC(C)(C)CC	0	0	0	0	0	0	0	0	0	null	0	0
CN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1	0	0	1	null	1	0	0	0	0	0	1	0
CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	1	1	0	null	0	0	0	null	0	null	null	0
C=CCCC=C	0	0	0	0	0	0	0	0	0	0	null	0
BrCCOc1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1	0	0	0	0	0	0	0	null	0	null	0	0
C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O	0	null	null	1	null	null	null	null	null	null	1	1
ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H]([C@H]4C=C[C@H]3C4)[C@@]1(Cl)C2(Cl)Cl	0	0	0	null	1	0	0	null	0	0	1	0
CC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C	0	0	0	0	0	0	0	0	0	0	0	0
CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)C2	0	0	0	0	0	0	0	0	0	0	0	0

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