Datasets:
HR-machine
/
ClinTox

Dataset card Data Studio Files
xet
Community
smiles
stringlengths
2
339
FDA_APPROVED
int64
0
1
CT_TOX
int64
0
1
CCOC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)C(=O)OCCl
1
0
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C
1
0
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34
1
0
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O)F
1
0
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
1
1
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)CCC(=O)[O-])O)C)O
1
0
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COP(=O)([O-])[O-])O)C)O
1
0
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C
1
0
C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C
1
0
C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)C(=O)C
1
0
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
1
0
CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C#C
1
0
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)O
1
0
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O
1
0
CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
1
0
CC12CCC3C(C1CCC2C(=O)COC(=O)C(C)(C)C)CCC4=CC(=O)CCC34C
1
0
CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34
1
0
CC[NH+](CC)CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O
1
0
CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
1
0
CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)CO
1
0
CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)COC(=O)CC
1
0
CCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)CO
1
0
CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)C
1
0
CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
1
0
CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C
1
0
c1c(c(c(c(c1Cl)Cl)Cc2c(c(cc(c2Cl)Cl)Cl)O)O)Cl
1
0
c1ccc(c(c1)C(c2ccc(cc2)Cl)C(Cl)Cl)Cl
1
0
c1ccc(cc1)C(c2ccccc2)[S@](=O)CC(=O)N
1
0
c1ccc(cc1)C(c2ccccc2)S(=O)CC(=O)N
1
0
C[NH+](C)CCC(c1ccccc1)(c2ccccc2Cl)O
1
0
C[NH+](C)CCOC(c1ccccc1)c2ccccc2
1
0
CC(C)[N+](C)(CCC(c1ccccc1)(c2ccccc2)C(=O)N)C(C)C
1
0
CC(C)C(=O)Oc1ccc(cc1[C@H](CC[NH+](C(C)C)C(C)C)c2ccccc2)CO
1
0
Cc1ccc(c(c1)[C@H](CC[NH+](C(C)C)C(C)C)c2ccccc2)O
1
0
Cc1ccccc1C(c2ccccc2)OCC[NH+](C)C
1
0
CC[C@@H](C(C[C@H](C)[NH+](C)C)(c1ccccc1)c2ccccc2)OC(=O)C
1
0
CCC(=O)C(CC(C)[NH+](C)C)(c1ccccc1)c2ccccc2
1
0
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
1
0
c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N
1
0
C1=NC2=C(N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)F)N=C(N=C2N)Cl
0
1
C1=NC2=C(N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N=C(N=C2N)F
0
1
C1=NC2=C(N1[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(N=C2N)F
0
1
c1nc2c(nc(nc2n1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)F)Cl)N
1
0
c1nc2c(nc(nc2n1[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)F)N
1
0
c1nc2c(nc(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)Cl)N
1
0
COc1c2c(nc(n1)N)n(cn2)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O
1
0
C[C@@H](CN1c2ccccc2Sc3c1cc(cc3)OC)C[NH+](C)C
1
0
C[NH+](C)CCCN1c2ccccc2Sc3c1cc(cc3)C(F)(F)F
1
0
C[NH+](C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl
1
0
C[NH+](C)CCCN1c2ccccc2Sc3c1cccc3
1
0
CC(CN1c2ccccc2Sc3c1cccc3)[NH+](C)C
1
0
CC(CN1c2ccccc2Sc3c1cccc3)C[NH+](C)C
1
0
CC[NH+](CC)C(C)CN1c2ccccc2Sc3c1cccc3
1
0
CCC(=O)c1ccc2c(c1)N(c3ccccc3S2)CC(C)[NH+](C)C
1
0
C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCCCO[N+](=O)[O-]
0
1
C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)[O-]
1
0
CC(C)(C)C#C/C=C/C[NH+](C)Cc1cccc2c1cccc2
1
0
CC(C)[NH2+]CC(COc1cccc2c1cccc2)O
1
0
CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
0
1
CC(=O)CCc1ccc2cc(ccc2c1)OC
1
0
Cc1cc(c2ccccc2c1OP(=O)([O-])[O-])OP(=O)([O-])[O-]
1
0
CN(C)c1cccc2c1ccc(c2)S(=O)(=O)[O-]
1
0
c1ccc(c(c1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)O)Cl
1
0
c1ccc(c(c1)C2=NCC(=O)Nc3c2cc(cc3)[N+](=O)[O-])Cl
1
0
c1ccc(cc1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)C(=O)[O-]
1
0
c1ccc(cc1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)O
1
0
c1ccc(cc1)C2=NCC(=O)N(c3c2cc(cc3)Cl)CC(F)(F)F
1
0
CC[NH+](CC)CCN1c2ccc(cc2C(=NCC1=O)c3ccccc3F)Cl
1
0
CN1c2ccc(cc2C(=NC(C1=O)O)c3ccccc3)Cl
1
0
CN1c2ccc(cc2C(=NCC1=O)c3ccccc3)Cl
1
0
c1cc(c(c(c1)C(=O)c2ccc(cc2)Br)N)CC(=O)[O-]
1
0
c1ccc(cc1)C(=O)c2cccc(c2N)CC(=O)N
1
0
CC(C)(C(=O)[O-])Oc1ccc(cc1)C(=O)c2ccc(cc2)Cl
1
0
CC(C)(C(=O)NCCS(=O)(=O)[O-])Oc1ccc(cc1)C(=O)c2ccc(cc2)Cl
1
0
CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(cc2)Cl
1
0
CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)[O-]
1
0
Cc1ccc(cc1)C(=O)c2cc(c(c(c2)O)[O-])[N+](=O)[O-]
1
0
COc1ccc(c(c1)O)C(=O)c2ccccc2
1
0
[C@@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@@H]1Cl)Cl)Cl)Cl)Cl)Cl
1
0
C#CC1(CCCCC1)OC(=O)N
1
0
C1[C@@H](CC[C@H](C1)C(=O)[O-])C[NH3+]
1
0
C1CC[C@H]([C@@H](C1)[NH3+])N
1
0
C1CCC(CC1)(CC(=O)[O-])C[NH3+]
1
0
C1CCC(CC1)NC(=O)N(CCCl)N=O
1
0
C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C
1
0
CC(C)C(=O)OC(C)OC(=O)NCC1(CCCCC1)CC(=O)[O-]
1
0
CC(C)CC1(C(=O)NC(=O)NC1=O)CC=C
1
0
CCC#CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C
1
0
CCC(C)C1(C(=O)NC(=O)NC1=O)CC
1
0
CCC(C)C1(C(=O)NC(=O)NC1=O)CC=C
1
0
CCC1(C(=O)NC(=O)N(C1=O)C)CC
1
0
CCCC(C)C1(C(=O)NC(=O)NC1=O)CC
1
0
CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C
1
0
C[NH+](C)CC[C@@H](c1ccc(cc1)Br)c2ccccn2
1
0
C[NH+](C)CCC(c1ccc(cc1)Br)c2ccccn2
1
0
C[NH+](C)CCC(c1ccc(cc1)Cl)c2ccccn2
1
0
C[NH+](C)CCC(c1ccccc1)c2ccccn2
1
0
C[NH+](C)CCOC(c1ccc(cc1)Cl)c2ccccn2
1
0
CC(C)[NH+](CCC(c1ccccc1)(c2ccccn2)C(=O)N)C(C)C
1
0
CC(c1ccccc1)(c2ccccn2)OCC[NH+](C)C
1
0