smiles
string
label
int64
C1COCCN1C2=NC(=NC=C2)NCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
C1CCN2CCC3C(=C[C@@](CC/C=C\C1)([C@H]4[C@]3(C2)C[C@H]5N4CCCC(=O)CC5)O)C6=NC=CC7=C6NC8=C7C=CC=C8O
1
C1CC2(CCC1CN3C=NC=C3C(=O)N)OC4(C5CC6CC(C5)CC4C6)OO2
1
CC1=CC(=C2C=C(C=CC2=N1)NC(=O)NC3=CC(=CC=C3)Cl)NC(=O)C4=CC=CC=C4Cl
1
C1=C(NC(=C1Br)Br)C(=O)NC/C=C/C2=CN=C(N2)N.C(=O)(C(F)(F)F)O
1
CC1=CSC2=NC(=C(C(N12)C3=CC=CC=C3)C(=O)/C=C/C4=CC=C(C=C4)OC)/C=C/C5=CC=C(C=C5)OC
1
C[C@@H]1[C@@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC(=C(C=C3)OC)OC)OC)OC)C
1
C1CN(CCN1CCNC2=C3C=CC(=CC3=NC=C2)Cl)C(=O)C(=O)NCCN4CCOCC4
1
C[C@H]1CC2=C(C(=CC(=C2[C@@H](N1)C)OC)OC)C3=C4C=C(C=C(C4=C(C=C3)OC)OC)C
1
C1CC[N@+]2([C@H](C[C@]34[C@@H]2[C@@]5(CC/C=C\CCCC[N+](C3)(CC[C@H]4C(=C5)C6=NC=CC7=C6NC8=CC=CC=C78)[O-])O)/C=C\C1)[O-]
1
CN(C)C1=CC=C(C=C1)NC2=C3C=CC(=CC3=NC4=CC=CC=C42)N
1
C[C@H]1C[C@H]2C=C([C@H]([C@@H]3[C@@H]2[C@@H]4[C@@H]1CC[C@]([C@H]4CC3)(C)C#N)C)C
1
CCOC(=O)CNCC1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2.CS(=O)(=O)O
1
C1CC2(CCC1CN3C(=O)CNC3=O)OC4(C5CC6CC(C5)CC4C6)OO2
1
C1=CC(=CC=C1C(=O)N)NC2=C3C=CC(=CC3=NC4=C2C=CC(=C4)N)N
1
CC1=C(C=C(C=C1)C2=C(N=CC(=C2)C3=CC=C(C=C3)S(=O)(=O)C)N)C(F)(F)F
1
CC(C)(C)C1=CC(=CC(=C1O)C=NCCNC2=C3C=CC(=CC3=NC=C2)Cl)/C=C/C(=O)C4=CC=C(C=C4)Br
1
CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)C(=O)[C@@H]3[C@H](C2)O)C)O)(C)C
1
CCCCCCCCOC1=C(C=C(C2=NC=CC(=C12)CC)NC(C)CCCNC(C)CCCN)OC.Cl
1
COC1=CC=C(C=C1)/C=C(/S(=O)(=O)C2=CC=CC=C2)\Cl
1
CC1=CC(=NC(=N1)N2C(=CC(=N2)C)NC3=CC=CC=C3)C
1
CC(C)(C)NCC1=C(C=C(C=C1O)C2=CC=C(C=C2)C(F)(F)F)NC3=C4C=CC(=CC4=NC=C3)Cl
1
CCCCNC(=S)NCCCNC1=C2C=CC(=CC2=NC=C1)Cl
1
COC1=CC(=CC(=C1OC)OC)CC2(C3=CC=CC=C3C4=NCCN42)O
1
CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@@]3([C@H]([C@@H]([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)OC(=O)C)OC(=O)C)C
1
CC1=CC(=C2C=CC3=CC=CC=C3C2=N1)NCCN4CCCCC4
1
COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC(=CC3=NC4=CC=CC=C42)N
1
C1CN=C(N1)NC2=CC=C(C=C2)NC3=CC=CC=C3
1
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
1
COC1=CC=CC(=C1)NC2=NC=NC3=C2C=C(C=C3)NC(=S)NC4=CC=CC=C4
1
COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3CC4CCN3C[C@@H]4C=C)O
1
CC(C)N=C(NC1=CC(=C(C=C1)Cl)Cl)NC2=NC=CN2C(C)C
1
C1=CC=C(C=C1)NC2=NC=NC3=C2C=C(C=C3)NC(=S)NC4=CC(=CC=C4)Cl
1
CO/C=C(\C1=CC=CC=C1/C=C/CSC2=CC=CC=C2C(F)(F)F)/C(=O)OC
1
CC(C)N=C(NC1=CC(=C(C=C1)Cl)Cl)/N=C/2\NC(=O)CN2C3=CC(=C(C=C3)Cl)Cl
1
C1CN(CCN1CC2=CC(=C3C=CC=NC3=C2O)Br)C4=CC=CC=C4F
1
CC(C)N1C=CN=C1/N=C(\N)/NC2=CC(=C(C=C2)Cl)Cl
1
C[C@@]12C=C3C(=O)OC(C[C@]3(OC1C4=CC=C(C=C4)OC)OO2)C5=CC(=CC=C5)Cl
1
CCCC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)OC
1
CC(C)CN(C1=NC(=NC=C1Cl)C#N)NC(=O)C2=CC=C(C=C2)OCCN3CCOCC3
1
COC1=C(C(=C(C=C1)C(=O)/C=C\C2=C(C=C(C=C2)Cl)Cl)OC)OC
1
CCC(/C=C/C1=CC=CC=C1CN(C)C)C2=C(C=C(C=C2)Cl)Cl
1
COCC(=O)N1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2
1
COC(=O)C1=CC2=C(C=C1)N=C(N2)NCCCNC(=O)C3=CC(=CC(=C3)Cl)Cl
1
C1CCN(C1)C23CC(C(C(C2)C4=CC=CC=C4)C(C3)OC(=O)C5=CN=CC=C5)C6=CC=CC=C6
1
CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC(=C(C=C5)OC)OC6=CC=C(CC7C8=C(C(=C(C=C8CCN7)O)O4)OO3)C=C6)OC
1
CC(C)N\1C(=O)C(=O)N/C1=N\C(=NC2=CC(=C(C=C2)Cl)Cl)NOCC=C
1
CC1=CSC2=NC(=C(C(N12)C3=CC=CC=C3)C(=O)/C=C/C4=CC=C(C=C4)F)/C=C/C5=CC=C(C=C5)F
1
CC1=CC(=NC(=N1)NCCCCO)NCCCNC2=C3C=CC(=CC3=NC=C2)Cl
1
CCO[C@@H]1[C@@H]([C@@H]2CC[C@H]([C@H]3[C@]24[C@H](O1)O[C@@](O4)(CC3)C)C)C
1
C[C@@H]1CC[C@H]2[C@@H]3[C@]1(C[C@@H]([C@H]3CC[C@]2(C)C#N)C)/C=C/C(=C)C
1
C[C@@H]([C@H](C1=CC(=C(C=C1)Cl)Cl)O)NC(C)(C)C
1
C1=CC=C2C(=C1)C=CC=C2C(C/C(=N/N=C/C3=CC(=C(C=C3)F)F)/N)O
1
C1COCCN1C2=C(N=C(O2)NCCCCCCNC3=C4C=CC(=CC4=NC=C3)Cl)CC5=CC=CC=C5
1
CC(=O)OC1=C(C=C2C(=C1)CN(C3=C(C=CC=C23)C=C)C)OC(=O)C
1
CC(C)(C)C(=O)OCOP(=O)(C(C1=CC(=C(C=C1)F)F)OCC(=O)N(C)O)OCOC(=O)C(C)(C)C
1
CN1CCN(CC1)C2=NC(=CC(=N2)Cl)NCCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@@](O3)(OO4)C)OCC5=CC=C(C=C5)C(=O)[O-])C.[K+]
1
C1C(N(N=C1C2=CC=C(C=C2)NC3=C4C=CC(=CC4=NC=C3)Cl)C=O)C5=CC=C(C=C5)Br
1
CCCCCCCNC1=CC=C(C=C1)C(=O)C2CC2C3=CC(=C(C=C3)OC)OC
1
C1=CC2=C(C=C1C(=N)N)OC(=C2)CCC3=CC4=C(O3)C=C(C=C4)C(=N)N
1
CC1=CC(=NC(=N1)NCCCO)NCCCNC2=C3C=CC(=CC3=NC=C2)Cl
1
CC(C)(C)C1=CC=C(C=C1)[N+](C)(C)CCCNC2=C(C=CC(=C2)Cl)SC3=CC=CC=C3
1
C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)CC(=O)OC
1
CC(CNC1=CN=C2C=C(C=CC2=C1)Cl)NC3=NC(=NC(=N3)N4CCOCC4)N5CCOCC5
1
CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=C(N=C2)N)C3=CC4=NC=CN=C4C=C3
1
CC1=CC=C(C=C1)NC2=NC(=NC(=N2)N3CCN(CC3)CCNC4=C5C=CC(=CC5=NC=C4)Cl)NC6=CC=C(C=C6)C
1
CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=C(N=C2)N)C3=CN=C(N=C3)N
1
CN(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)(C3=CC=C(C=C3)N(C)C)O
1
CCC1=C(C(=N)C2=CC=CC=C2N1C)C.I
1
C1=CC=C2C(=C1)NC(=N2)NCCCNC(=O)C3=CC(=CC=C3)Cl
1
C1CCN(CC1)CCNC2=C3C(=C4C=CC=CC4=C3N=O)C5=C(N2)C=C(C=C5)Cl
1
C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@@](O3)(OO4)C)CCO)C
1
C1=CC=C(C=C1)NC2=NC(=NC(=N2)NCCNC3=CN=C4C=C(C=CC4=C3)Cl)Cl
1
CC1=NC2=NC=CN2C(=C1)NC3=CC=C(C=C3)C(F)(F)F
1
CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.C1CC2(CCC1CNC(=O)CN3CCNCC3)OC4(C5CC6CC(C5)CC4C6)OO2
1
C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC[C@@H](C)C(=O)O)C
1
C1CCN(C1)C23CC(C(C(C2)C4=CC=CC=C4)C(C3)OC(=O)C5=CC=NC=C5)C6=CC=CC=C6
1
C[C@@H]1CC[C@H]([C@]23[C@H]1CC[C@](C=C2)(OO3)C)[C@@H](C)COC
1
CC(C(=O)NC1=C(C=CC(=C1)C(F)(F)F)N2C=NC=N2)OC3=CC=C(C=C3)Cl
1
CCC(CC)CC1(C[C@@]2(CCO[C@@H]2OO1)C)C
1
C1CN(CCN1CCCNC2=C3C=CC(=CC3=NC=C2)Cl)CCCNC(=O)C4=CC=C(C=C4)OC5=CC=CC=C5
1
CC(C)(C)N1C(=NN=N1)C(C2=CC(=CC=C2)NC3=C4C=CC(=CC4=NC=C3)Cl)N5CCCCC5
1
CC1=CC=C(C=C1)S(=O)(=O)O.C1CC2(CCC1CC(=O)N3CCNCC3)OC4(C5CC6CC(C5)CC4C6)OO2
1
CCOC(=O)CN1CCC2(CC(C1C(C2)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl)N(C)C
1
COC(=O)C(=C)[C@@H]1[C@H](C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]1O)C=C)OC(=O)C(=C)CO
1
CC1=CC(=C2C(=C1C3=C(C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)C)O)C(=O)C5=C(C2=O)C(=CC=C5)O)O
1
CC(CCCNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)NC1=C2C(=CC(=C1)OC)C=CC=N2
1
C[N+]1=C2C=CC(=CC2=CC3=C1C4=CC=CC=C4S3)C(=O)O.[I-]
1
C1=CC2=C(C=C1C(=N)N)OC(=C2)CCC3=CC4=C(O3)C=CC(=C4)C(=N)N
1
C1=CC(=CC=C1CC2=CC=C(C=C2)N=C(N)N)N=C(N)N
1
C1CC2(CCC1CC3=NC=CN3)OC4(C5CC6CC(C5)CC4C6)OO2
1
C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC[C@@H]5[C@H](C[C@@H](O5)N6C=C(C(=O)NC6=O)C)N=[N+]=[N-])C
1
CCCN1CC2=C(C=C(C=C2)NC3=C4C=CC(=CC4=NC=C3)Cl)NC1
1
C1=CC=C(C=C1)N2C(=O)C(=O)N(C2=S)CCNC3=C4C=CC(=CC4=NC=C3)Cl
1
C1=CC(=CC=C1N=C(N)N)OC2=CC=C(C=C2)N=C(N)N
1
C1C(N(N=C1C2=CC=C(C=C2)O)C(=O)C3=CN=CC=C3)C4=CC=CC=C4
1
CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)OC)C
1
COC1=CC=C(C=C1)C2=CC(=NC(=N2)N)C3=C(C=C(C=C3)OC)O
1
CC1=C(C(CCC1)(C)C)CC/C(=C/CC[C@]2(CC[C@H](OO2)[C@@H](C)C(=O)O)C)/C
1