Datasets:
HR-machine
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ClinTox

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smiles
stringlengths
2
339
FDA_APPROVED
int64
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1
CT_TOX
int64
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1
C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3[O-])C(=O)c5cccc(c5C4=O)OC)[O-])(C(=O)CO)O)[NH3+])O
1
0
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O.Cl
0
1
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.Cl
0
1
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3[O-])C(=O)c5cccc(c5C4=O)OC)[O-])(C(=O)C)O)[NH3+])O
1
0
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3[O-])C(=O)c5cccc(c5C4=O)OC)[O-])(C(=O)CO)O)[NH3+])O
1
0
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3[O-])C(=O)c5ccccc5C4=O)[O-])(C(=O)C)O)[NH3+])O
1
0
CCCCC(=O)OCC(=O)[C@@]1(Cc2c(c(c3c(c2[O-])C(=O)c4cccc(c4C3=O)OC)[O-])[C@H](C1)OC5CC(C(C(O5)C)O)NC(=O)C(F)(F)F)O
1
0
C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@@]53C)F)F)O
1
0
C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@@]53C)F)O
1
0
C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)COC(=O)CC(C)(C)C)CCC5=CC(=O)C=C[C@@]53C)F)O
1
0
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@]35C)F)O
1
0
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@]35C)O
1
0
CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3C[C@@H](C5=CC(=O)C=C[C@@]54C)F)F)O)C)OC(O2)(C)C
1
0
CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C
1
0
c1cc(cnc1)C(=O)[O-]
1
0
c1cc(cnc1)C(=O)N
1
0
c1cc(cnc1)CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]
1
0
c1cnccc1C(=O)NN
1
0
CC(C)(C)[NH2+]CC(c1ccc(c(n1)CO)O)O
1
0
Cc1c(c(c(cn1)CO)CO)O
1
0
CCc1cc(ccn1)C(=S)N
1
0
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C
1
0
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C
1
0
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C\C(=O)[O-])/C)/C
1
0
CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C\C(=O)[O-])\C)/C
1
0
CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)OCC
1
0
CCCCCCCCCCCCCCCC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C
1
0
CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)c2cccc(c2)[N+](=O)[O-])C(=O)OCCOC
1
0
CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2[N+](=O)[O-])C(=O)OC
1
0
CC1=C(C(C(=C(N1)C)C(=O)OCC(C)C)c2ccccc2[N+](=O)[O-])C(=O)OC
1
0
CCCC(=O)OCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C
1
0
CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C
1
0
CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)C)COCC[NH3+]
1
0
C[NH+](C)CC(c1ccc(cc1)O)C2(CCCCC2)O
1
0
C[NH+](C)CC(c1ccc(cc1)OC)C2(CCCCC2)O
1
0
CC[N+](C)(CC)CCOC(=O)C(c1ccccc1)(C2CCCCC2)O
1
0
CC[N+](CC)(CC)CCC(c1ccccc1)(C2CCCCC2)O
1
0
CC[NH+](CC)CC#CCOC(=O)C(c1ccccc1)(C2CCCCC2)O
1
0
CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
0
1
C[C@]12CC[C@@H]3c4ccc(cc4C[C@H]([C@H]3[C@@H]1CC[C@@H]2O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F)O
1
0
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O
1
0
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)([O-])[O-])OC(=O)N(CCCl)CCCl
1
0
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)O
1
0
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)OC
1
0
CCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCc4c3ccc(c4)O)C
1
0
C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O
1
1
C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F
1
1
C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F.Cl
0
1
c1cn(c(=O)nc1N)[C@H]2CC[C@H](O2)CO
1
0
CCCCCOC(=O)Nc1c(cn(c(=O)n1)[C@H]2[C@@H]([C@@H]([C@H](O2)C)O)O)F
1
0
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@H]2[C@@H]([C@@H]([C@H](O2)C)O)O
0
1
c1ccc2c(c1)N(c3cc(ccc3S2)C(F)(F)F)CCCN4CC[NH+](CC4)CCO
1
0
c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CC[NH+](CC4)CCO
1
0
C[NH+]1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)C(F)(F)F
1
0
C[NH+]1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)Cl
1
0
CC(=O)c1ccc2c(c1)N(c3ccccc3S2)CCCN4CC[NH+](CC4)CCO
1
0
CCSc1ccc2c(c1)N(c3ccccc3S2)CCCN4CC[NH+](CC4)C
1
0
c1c[nH+]ccc1N
1
0
C[n+]1cccc(c1)OC(=O)N(C)C
1
0
C[n+]1ccccc1/C=N/O
1
0
CC(C(C)(C)C)/N=C(\NC#N)/Nc1cc[nH+]cc1
1
0
CCC(=O)OCCNC(=O)C[n+]1ccccc1
1
0
CCCCCCCCCCCC(=O)OCCNC(=O)C[n+]1ccccc1
1
0
c1c(cc(c(c1I)Oc2cc(c(c(c2)I)[O-])I)I)C[C@@H](C(=O)[O-])[NH3+]
1
0
c1c(cc(c(c1I)Oc2cc(c(c(c2)I)[O-])I)I)C[C@H](C(=O)[O-])[NH3+]
1
0
c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl
1
0
c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)[O-])[NH3+])I)I)O
1
0
CC(c1cccc(c1)Oc2ccccc2)C(=O)[O-]
1
0
CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)[O-]
1
0
c1c([nH]cn1)CC[NH3+]
1
0
c1cn(cn1)CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]
1
0
Cc1c(nc[nH]1)CSCCN/C(=N/C#N)/NC
1
0
Cc1ncc(n1CCO)[N+](=O)[O-]
1
0
CCS(=O)(=O)CCn1c(ncc1[N+](=O)[O-])C
1
0
CN(C)/N=N/c1c(nc[nH]1)C(=O)N
1
0
Cc1c(ccnc1C[S@@](=O)c2[nH]c3ccccc3n2)OCC(F)(F)F
1
0
Cc1c(ccnc1CS(=O)c2[nH]c3ccccc3n2)OCC(F)(F)F
1
0
Cc1c(ccnc1CS(=O)c2[nH]c3ccccc3n2)OCCCOC
1
0
Cc1cnc(c(c1OC)C)CS(=O)c2[nH]c3cc(ccc3n2)OC
1
0
COc1ccnc(c1OC)CS(=O)c2[nH]c3cc(ccc3n2)OC(F)F
1
0
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)[NH3+])C(=O)[O-])C
1
0
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)[NH3+])C(=O)[O-])C
1
0
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(c3ccccc3)C(=O)[O-])C(=O)[O-])C
1
0
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)Cc3ccccc3)C(=O)[O-])C
1
0
CCOC(=O)OC(C)OC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2NC(=O)[C@@H](c3ccccc3)[NH3+])(C)C
1
0
CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/c3csc(n3)N)COC
1
0
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/c3csc(n3)N)SC1)C(=O)[O-]
1
0
C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\O)/c3csc(n3)N)SC1)C(=O)[O-]
1
0
C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OCC(=O)[O-])/c3csc(n3)N)SC1)C(=O)[O-]
1
0
CO/N=C(/c1csc(n1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=CCS3)C(=O)[O-]
1
0
C[NH+]1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)O
1
0
C[NH+]1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)OC
1
0
C[NH+]1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5)O
1
0
C[NH+]1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5)OC
1
0
C=CC[NH+]1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)O
1
0
C[NH+](C)CCCN1c2ccccc2CCc3c1cc(cc3)Cl
1
0
C[NH+](C)CCCN1c2ccccc2CCc3c1cccc3
1
0
C[NH2+]CCCN1c2ccccc2CCc3c1cccc3
1
0
CC(CN1c2ccccc2CCc3c1cccc3)C[NH+](C)C
1
0
CC(=O)O[C@H]1CC2=CC=CC=C2N(C3=CC=CC=C13)C(=O)N
0
1