smiles
string
label
int64
C1=CC=C(C=C1)OC2=CC=C(C=C2)C3N=C(N=C(N3C4=CC(=CC=C4)Cl)N)N
0
CCNC1=NC2=C(N1)C=C(C=C2)NC3=C4C=CC(=CC4=NC=C3)Cl
1
CN1C2=CC=CC=C2C=C3C1=C4C=CC=CC4=N3
1
CC1=CC(=NC2=C1C(=C(C=C2NC(C)CCCN)OC)C3=CC(=CC=C3)OC)C(F)(F)F.C(CC(=O)O)C(=O)O
1
CCCCOC(=O)C1=C(CSC1=NC2=CC(=C(C=C2)C)C)O
1
C1=CC(=CC=C1CNCC2=C3C(=C(C=C2O)O)C(=O)C(=C(O3)C4=CC(=C(C=C4)O)O)O)F
1
C[C@H](C[C@H](C=C(C)C)OC(=O)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H](C4(C)C)OC(=O)C)OC)C)C)C
1
CN(C)C12CCNC(C(C1)C3=CC=C(C=C3)C(F)(F)F)C(C2)C4=CC=C(C=C4)C(F)(F)F
1
CC[C@@H]1C[C@](OO[C@@H]1CC(=O)OC)(C)C[C@@H](CC)[C@H]2[C@@H](O2)CC
1
CN(C)C12CCNC(C(C1)C3=CC(=C(C=C3)Cl)Cl)C(C2)C4=CC(=C(C=C4)Cl)Cl
1
CC1=C(C(=O)C(=C(N1)C)OC)C2=CC=C(C=C2)OC3=CC=CC(=C3)C(F)(F)F
1
CC1=NN(C(=C1C2C3=C(CC(CC3=O)(C)C)N(C(=C2C(=O)N)N)C4=CC=C(C=C4)Cl)N5C=CN=C5)C6=CC=CC=C6
1
CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=C(N=C2)N)C3=CN=C(C=C3)F
1
C1CC2(CCC1CNC(=O)N3CCOCC3)OC4(C5CC6CC(C5)CC4C6)OO2
1
CC1=CC(=CC(=C1O)C=NCCCNC2=C3C=CC(=CC3=NC=C2)Cl)/C=C/C(=O)C4=CC=C(C=C4)O
1
COC1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)OC
1
C1=CC(=CC=C1C2OOC(OO2)C3=CC=C(C=C3)Br)Br
1
C1CN[C@@H]([C@H]1OCC2=CC=CC=C2)CC(=O)CN3C=NC4=CC=CC(=C4C3=O)C(F)(F)F
1
C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@](/C=C/C1=O)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2
1
C[C@]12C=C[C@@H]([C@]3(C1[C@@H]([C@@H]4[C@]5(C2=CC(=O)OC5)O4)OC3=O)C)O
1
CCN(CC)CCCC(C)NC1=CC2=C(C=C1)C3=CC4=CC=CC=C4N(C3=N2)C
1
CCN1CCN(CC1)CC(=O)NC2=C3C=C(C=CC3=NC(=C2)C)NC(=O)NC4=CC=CC(=C4)C(F)(F)F
1
CCCCCCCCCC1(CCC(OO1)CC(=O)OC)OC
1
CC1(CCCC(=O)N1CCCCCCNC2=C3C=CC(=CC3=NC=C2)Cl)C(=O)NC4CCCCC4
1
CC(C)N=C(NC1=CC(=C(C=C1)Cl)Cl)NC2=NC=CN2CC3=CC=CC=C3
1
CCOC(=O)C1=C(CSC1=NC2=CC3=C(CCCC3)C=C2)O
1
CCC1(CC(CCO1)(CCNCC2=CC=CC=C2O)C3=CC=C(C=C3)C)C
1
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(=O)C)O)N)O
1
COC1=C(C=C(C=C1)F)C(=O)/C=C/C2=CC3=CC=CC=C3N=C2
1
C[C@@H]1CCC2[C@H]([C@H](O[C@H]3C24[C@H]1CCC(O3)(OO4)C)OC(CCC(=O)OC)C5=CC=C(C=C5)F)C
1
COC1=CC=C(C=C1)/C=N/N=C(/CC(C2=CC3=CC=CC=C3C=C2)O)\N
1
COC1=CC2=C(C=C1)C(=O)C=C(O2)C(Cl)(Cl)Cl
1
CC1=C(C(=O)C(=C(N1)C)C(F)(F)F)C2=CC=C(C=C2)OC3=CC=C(C=C3)OC(F)(F)F
1
C1=CC=C(C=C1)C2=CC=CC=C2C3=CN(N=N3)CCCCCC(=O)NO
1
COC1=CC(=C(C=C1)O)C2=NC(=NC(=C2)C3=CC(=CC=C3)Cl)N
1
CC(C)(C)C1=CC=C(C=C1)NC2=C(C(=O)C2=O)NC3=CC=C(C=C3)C(C)(C)C
1
CC1=C[C@@](OC1=O)([C@@H]([C@@H]2C=C(C(=O)O2)CCC(=C(C)C)C=O)C(=C)C)OC
1
C1C2CC3CC1CC(C2)(C3)CNCC4=CC=CC=C4O.Cl
1
CNC(=O)C1=CC=C(C=C1)C2=C(N=CC(=C2)C3=CC=C(C=C3)S(=O)(=O)C)N
1
CN1CCC2=C(C1C3=C[C@]4(CC/C=C\CCCCN5CC[C@@H]3[C@]6(C5)[C@H]4N7CCCC/C=C\[C@H]7C6)O)NC8=CC=CC=C28
1
CC1=NN(C(=C1C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=CC=C(C=C4)Cl)N)C#N)N5C=CN=C5)C6=CC=CC=C6
1
C[C@@]1(CC[C@@H]2CC[C@@]3(OC[C@@]2(C1)OO3)C)C4=CC=CC=C4
1
CCO[C@@H]1[C@@H]([C@@]23CC[C@@]([C@H]4C[C@@H]([C@@H]([C@H]4[C@H]2O1)C)OCC5=CC=C(C=C5)OC)(OO3)C)C
1
CC(CCCN)NCCCC(C)NCCCC(C)NCCCC(C)NC1=C2C(=CC(=C1)OC)C=CC=N2.Cl
1
C[C@@H]1CCC2[C@]3(CCN=N3)C(=O)O[C@H]4[C@@]25C1CC[C@](O4)(OO5)C
1
C1CCC(C1)[C@H]2[C@H]3[C@H](O3)[C@H](OO2)C4CCCC4
1
COC1=CC(=C(C=C1)C(=O)/C=C/C2=C(C=C(C=C2)Cl)Cl)OC
1
CC1=CC2=C(C=C1)NC3=C2N=CN=C3NCCN(C)C
1
C[C@@H]1CCC2[C@H]([C@H](O[C@H]3C24[C@H]1CCC(O3)(OO4)C)OC(CCC(=O)O)C5=CC=C(C=C5)Cl)C
1
C1=CC2=C(C=C1Cl)NC(=C2C=NCCCNC3=C4C=CC(=CC4=NC=C3)Cl)O
1
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)C=NC4=CN=CC=C4
1
CC1=NC2=NC(=NN2C(=C1)NC3=CC=C(C=C3)Cl)C(F)(F)F
1
C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2[C@@H](C4=CC(=C(C=C4O3)O)O)OC)C)(C)C
1
CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC)O)OC
1
C1=CC=C2C(=C1)NC(=N2)NCCCNC(=O)C3=CC=CC(=C3)C#N
1
C1=CC=C(C=C1)S(=O)(=O)/C(=C/C2=C(C=C(C=C2)Cl)Cl)/Cl
1
COC1=CC2=C(C=C1)C3=C(N2)C(=NC=C3)CCC(=O)O
1
CC1(CC2=C(C(C(=C(N2NC3=CC=C(C=C3)OC)N)C#N)C4=C(N=C5C=CC(=CC5=C4)Cl)Cl)C(=O)C1)C
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(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)OC(=O)C)C
1
CCNC1=NC2=C(O1)C=CC(=C2)NC3=C4C=CC(=CC4=NC=C3)Cl
1
CCN1CCN(CC1)C2=NC(=NC(=N2)NC3=CC=CC=C3)N4CCN(CC4)CCNC5=C6C=CC(=CC6=NC=C5)Cl
1
C1CCC(CC1)NC2=CC=C(C=C2)C(=O)C3CC3C4=CC=C(C=C4)Cl
1
C1CNC2(C3=C(C=CC(=C3)Br)NC2=O)C4=C1C5=CC=CC=C5N4
1
C[C@@H]1CC[C@H]2[C@]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)NC5=CC=CC=N5)(C)Br
1
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC(=C3O)C4(C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C)O
1
CC(C)N=C(NC1=CC(=C(C=C1)Cl)Cl)/N=C/2\NC(=O)CN2C(C)C
1
CCC[C@H](C1=C(/C(=C/I)/OC1=O)Br)OC(=O)C
1
CCN1CCN(CC1)C2=NC=CC(=N2)NCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
COC1=C(C=CC(=C1)C(=O)C2=C[C@@]3(C=C[C@H]4[C@@H]3[C@@H](OC=C4C(=O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC2=O)O
1
CN(C)CC1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42
1
C1(C(=C(C(=O)O1)Cl)Cl)O
1
C[C@]12CC[C@H]3CCC[C@H]([C@]3([C@H](O1)OC)OO2)CCOCC=C
1
C[C@@H]1CC[C@H]2[C@@]3(CO[C@H]4[C@@]25[C@H]1CC[C@@](O4)(OO5)C)CO3
1
CN(C(=O)COC(C1=CC(=C(C=C1)F)F)P(=O)(O)O)O
1
COC1=C(C=C2C(=C1)CCN2C(=O)NC3=CC(=CC(=C3)C(F)(F)F)C4=CN=CC=C4)C(F)(F)F
1
CC(C)N=C(C1=CC(=C2C(=C1)C=C(O2)CCCCCC3=CC4=CC(=CC(=C4O3)OC)C(=NC(C)C)N)OC)N
1
CC1=CC=NC2=NC(=NN12)C(=O)NC3=C(C=CC(=C3)C(F)(F)F)N4CCCCC4
1
C[C@@H]1CCC2[C@]34C1CC[C@](O[C@H]3OC(=O)C25CC5)(OO4)C
1
C1=CC2=C(C=CN=C2C=C1Cl)NCCCOC3=NC(=NC(=C3)N)N
1
C1=CC=C(C=C1)/C=C/C(=O)C2=C(C3=CC=CC=C3OC2=O)O
1
C1CC(=C(C1)C(=O)C2=CC=CC=C2)C3=CC=CC=C3
1
CC1=CC(=C2C=C(C=CC2=N1)NC(=O)NC3=CC=CC(=C3)C(F)(F)F)NC(=O)CN4CCN(CC4)C
1
CC(C)CN(C1=NC(=NC=C1Br)C#N)N(CCCN2CCN(CC2)C)C(=O)C3=CC=CC=C3
1
COC1=CC(=CC(=C1)NC2=NC(=NC(=N2)NCCNC3=CN=C4C=C(C=CC4=C3)Cl)N5CCOCC5)OC
1
CC(C)(C)CC(C)(C)NCC(COC1=C(C=C(C=C1)Cl)Cl)O
1
C[C@]12CC=C[C@]3(C1[C@@H](C=C4C3=CC(=O)OC4)OC2=O)C
1
C1=CC=C(C=C1)[C@H]([C@@H](C(=O)NCC2=CN(N=N2)CCNC3=C4C=CC(=CC4=NC=C3)Cl)O)NC(=O)C5=CC=CC=C5
1
CC1=CC2=CC(=C(N=C2C=C1)Cl)C3C(=C(N(C4=C3C(=O)CC(C4)(C)C)NC5=CC=CC=C5)N)C#N
1
C1CNCCC1OC2=C(C=C3C=CN=CC3=C2)C4=CC=C(S4)C(=O)NC5=CC=CC=C5
1
CN1CCN(CC1)C2=CC=C(C=C2)C(=O)C3CC3C4=CC=C(C=C4)Cl
1
CO/C=C(\C1=CC=CC=C1/C=C/C2=CC=C(O2)C3=CC=CC=C3C(F)(F)F)/C(=O)OC
1
C1=CC(=CC=C1C2=CC(=CC(=C2)O)N=C3C=CN(C4=C3C=CC(=C4)Cl)O)Cl
1
CC(C)(C)C1=CC=C(C=C1)[N+](C)(C)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl
1
CCOC(=O)C1=CN(C2=CC(=C(C=C2C1=O)F)N3CCNCC3)C4CC4
1
CCOC(=O)C1=CN(C2=CC(=C(C=C2C1=O)F)Cl)CC3=CN(N=N3)CC4=CC=CC=C4
1
C1=CC=C(C=C1)C2=CN(N=N2)CCCCC(=O)NO
1
CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)NN(CC3=COC=C3)C4=NC(=NC=C4Br)C#N
1
CNC(=O)C1CC2=C(C3(N1)CCN(CC3)CCC4=CC=CC=C4)NC5=C2C=CC(=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)OCC5=CN(N=N5)[C@H]6C[C@@H](O[C@@H]6CO)N7C=C(C(=O)NC7=O)C)C
1
CC(=CCC1=C(C=CC(=C1)C(=O)OC)O)C
1