SMILES	Toxicity
CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O	0
C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O	0
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO	0
C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O	0
CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC	0
CC(C)(C)NCC(COC1=CC=C(C=C1)NC(=O)NC2CCCCC2)O	0
C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)[O-])CN3C=CN=N3.[Na+]	0
C1[C@H](SC[C@@H](C(=O)N1CC(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O)C3=CC=CS3	0
CC1([C@@H](N2[C@H](S1)[C@@](C2=O)(NC(=O)C(C3=CSC=C3)C(=O)[O-])OC)C(=O)[O-])C.[Na+].[Na+]	0
C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C	0
CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O	0
C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O	0
C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl	0
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CSC=C3)C(=O)O)C(=O)O)C	0
CC(C)(C)NCC(=O)NC1=CC(=C2C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C	0
C1=CC(=CC=C1SC(P(=O)(O)O)P(=O)(O)O)Cl	0
C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.[Br-]	0
CCCCS(=O)(=O)N[C@@H](CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)O.Cl	0
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)N	0
CC1=C(C(=CC=C1)C)NC(=O)C(C)N	0
CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)C	0
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CN(C)C)O)N=C4C3=C2)O	0
COC1=C(C(=C(C=C1)CN2CCNCC2)OC)OC	0
COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N	0
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N)NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CN=CN7)NC(=O)[C@@H]8CCC(=O)N8	0
C1CC[N+]2(C1)[C@@H]3CC[C@H]2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O.[Cl-]	0
CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC	0
C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O	0
C1C2CNCC1C3=CC4=NC=CN=C4C=C23.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O	0
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCCCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C.[Br-]	0
C=CC(CCC(=O)O)N	0
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.[Cl-]	0
C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N	0
CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)N=C(N)N	0
C1=CN(C=N1)CC(O)(P(=O)(O)O)P(=O)(O)O	0
CC(=O)NC1=NN=C(S1)S(=O)(=O)N	0
C1=NC2=C(N1COCCO)N=C(NC2=O)N	0
CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC	0
C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O	0
CCP(CC)CC.CC(=O)OCC1C(C(C(C(O1)[S-])OC(=O)C)OC(=O)C)OC(=O)C.[Au+]	0
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O	0
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC(C)OC(=O)OC6CCCCC6	0
C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\O)/C3=CSC(=N3)N)SC1)C(=O)O	0
CC1=C(SC=N1)/C=C\C2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)O	0
C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OCC(=O)O)/C3=CSC(=N3)N)SC1)C(=O)O	0
COCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/C3=CSC(=N3)N)SC1)C(=O)O	0
C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O	0
C1C=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=C\CC(=O)O)/C3=CSC(=N3)N)C(=O)O	0
C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2	0
C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O	0
CCN1C2=CC3=C(C=C2C(=O)C(=N1)C(=O)O)OCO3	0
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O	0
C(P(=O)(O)O)(P(=O)(O)O)(Cl)Cl	0
CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O	0
CCN(CC)CCS(=O)(=O)[C@@H]1CCN2[C@H]1C(=O)O[C@@H]([C@@H](/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)CC3=NC(=CO3)C2=O)O)/C)C)C(C)C	0
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)([C@H](C)O)O)N)O	0
CCN1C=C(C(=O)C2=CC(=C(N=C21)N3CCNCC3)F)C(=O)O	0
CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O	0
CCCCCCCCCCCCCCCCCC(=O)O.CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O	0
C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N	0
CN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)CCF)F	0
C1CCC(CC1)[C@@H]2C[C@H](N(C2)C(=O)CP(=O)(CCCCC3=CC=CC=C3)O)C(=O)O	0
C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl	0
C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3N	0
C[C@@H]1CN(CC[C@@]1(C2=CC=CC=C2)C(=O)O)C3CCC(CC3)(C#N)C4=CC=C(C=C4)F	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	0
CC1=C[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	0
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N(C)C)C(=O)O)[C@@H](C)O	0
C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O	0
C1C(=O)NC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-]	0
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O	0
CCCCCCCCCCC[C@@H](C[C@H]1[C@@H](C(=O)O1)CCCCCC)OC(=O)[C@H](CC(C)C)NC=O	0
CC1=C(C(=O)N2CCCC(C2=N1)O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F	0
C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N.Cl	0
CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3C[C@H](C(=O)C[C@H]3C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CS[C@@H]6CN7CCC6CC7)CC8=CC=C(C=C8)N(C)C)C	0
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)/C	0
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O	0
C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N	0
CC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N	0
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N	0
C[C@@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O	0
CS(=O)C1=NC2=CC(=C(C=C2N1)Cl)OC3=C(C(=CC=C3)Cl)Cl	0
CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O	0
CC1=CC2=C(C=C1C)N([13C]3=[15N][13C](=O)[15NH][13C](=O)[13C]3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O	0
C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C	0
CC(C)(CC1=CC=C(C=C1)Cl)N	0
CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl	0
C[N@@+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N@+]4(CCC5=CC(=C(C=C5[C@H]4CC6=CC(=C(C=C6)OC)OC)OC)OC)C.C1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)[O-]	0
C[C@@H](CC1=CC=CC=C1)N	0
CCN(CC)C(=O)N1CCN(CC1)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	0
C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3.C(=CC(=O)O)C(=O)O	1
Cc1c(ccc2c1oc(c(c2=O)NC(=O)c3ccc(c(c3)CC=C(C)C)O)O)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O	1
Cc1c(ccc2c1oc(c(c2=O)NC(=O)c3ccc(c(c3)CC=C(C)C)O)O)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O	1
CC(=O)CC(c1ccc(cc1)[N+](=O)[O-])c2c(=O)c3ccccc3oc2O	0
CC1C(=O)NC(C(=O)NC(=CNC(=O)N)C(=O)NC(C(=O)NCC(C(=O)N1)N)C2CCN=C(N2)N)CNC(=O)CC(CCCN)N.C1CN=C(NC1C2C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)NC(=CNC(=O)N)C(=O)N2)CNC(=O)CC(CCCN)N)CO)N)N	0
C(=O)(O)P(=O)(O)O	0
C=CCOC=O	1
N.N.Cl[Pt+2]Cl	0
CC(C)CC(=O)OC1C(C(C(OC1OC2CC(C3CCC45CC(CCC4C3(C2)C)C(=C)C5O)C(=O)O)CO)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+]	0
CC(=O)CC(c1ccccc1)c2c(=O)c3ccccc3oc2O	1
C(C(C(=O)O)N)OC(=C[N+]#N)[O-]	1
[O-][Cr](=O)(=O)O[Cr](=O)(=O)[O-].[K+].[K+]	0
[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Ga+3]	1
Cl[Cd]Cl	0
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C	1
CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)C(C)(C)O	0
CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCCCOC	1
C1CCN(CC1)CC2=CC(=NC=C2)OC/C=C\CNC(=O)CS(=O)CC3=CC=CO3	1
C1=CC(=CN=C1)CC(O)(P(=O)(O)O)P(=O)(O)O	0
C[C@H]1[C@@H](C(=O)N1S(=O)(=O)[O-])NC(=O)/C(=N/OC(C)(C)C(=O)O)/C2=CSC(=[NH+]2)N	0
CC(=O)NCCCS(=O)(=O)O	1
C[C@@H]([C@@H]([C@H]1CNC2=C(N1)C(=O)NC(=N2)N)O)O	0
C(=O)(O)P(=O)(O)O	0
C1=C(C=C(C(=C1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N	0
C1=CC(=CC=C1C2=NC(=CS2)CC(=O)O)Cl	1
C1=CC=C(C(=C1)C2=NN(C(=N2)C3=CC=CC=C3O)C4=CC=C(C=C4)C(=O)O)O	1
S(=O)(=O)(Oc1ccc(C[C@H](N)C(=O)N[C@@H]([C@H](O)C)C(=O)NCC(=O)N[C@@H](Cc2c3c([nH]c2)cccc3)C(=O)N[C@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N)cc1)O	0
Brc1c(NC2=NCCN2)ccc2nccnc12	0
ClC(Cl)Cl	1
Oc1c(cc(N/N=C/2\C=C(C(=O)C=C2)C(=O)O)cc1)C(=O)O	1
N1(CCCCCCC1)CCN=C(N)N	0
FCC(=O)O	1
Sc1ccccc1	1
ClCCCl	1
NCCN	1
Clc1cc2NC(=c3c(=Nc2cc1)cccc3)N1CCN(CC1)C	1
OCCN	0
BrCCBr	1
o1c(O)c(Cc2c(=O)c3c(oc2O)cccc3)c(=O)c2c1cccc2	0
BrC(Br)Br	1
Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C(NC(=O)C(Cc1[nH]cnc1)CC(=O)C1NC(=O)CC1)CCc1ccccc1NC=C)CO)C(=O)NC(CC=1c2c(CC=1)cccc2)C(=O)NC(CC(C)C)C(=O)NC(C(=O)CN1CCCC1C(=O)NCC(=O)N)CCCNC(N)=N	1
Oc1cc(ccc1O)C[C@H](N)C(OC)=O	1
Brc1[nH]c2c(n1)N(C)C(=O)N(C)C2=O	0
NC1CCCCC1N	1
S(=O)(=O)(N(C)c1nc(-c2ccc(F)cc2)c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(n1)C(C)C)C	1
Clc1c2O[C@]3([C@@H](CC(=O)CC3OC)C)C(=O)c2c(OC)cc1OC	1
S=C1NC=CC(=O)N1CCC	1
S(=S)(O)(O)=O	0
N1=NN=NN=CC=C1	0
