smiles
string
label
int64
C1CCN(CC1)C23CC(C(C(C2)C4=CC=C(C=C4)Cl)/C(=N/O)/C3)C5=CC=C(C=C5)Cl
1
C[C@@H]1CC2[C@H](CO[C@]3(CCCC(=O)CC4[C@H]([C@@H]1OC(=O)C)[C@H]2C3O4)C)C
1
CCN1C(=O)C2(CCN(CC2)CC3=C(C=CC(=C3)Cl)O)N(C1=O)CCC(C)C
1
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2CCN(CC2)CC3=CC4=C(C=C3)OCO4)O
1
C1CN=C(N1)NC2=CC=C(C=C2)CCC3=CC=C(C=C3)NC4=NCCN4
1
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.OS(=O)(=O)[O-]
1
C1=CC=C(C=C1)CNC2=NC(=NC3=CC=CC=C32)NC4=CC=CC=C4
1
COC1=CC=CC(=C1)C(=O)NCCCN2CCN(CC2)CCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
COC1=CC(=CC(=C1)NC2=NC(=NC=C2)NCCNC3=C4C=CC(=CC4=NC=C3)Cl)OC
1
CC(C)(C)C1=NC2=C(C=C(C=C2C=C1)OC)N(C)CCCNC(=O)N[C@H](CCCN)C(=O)O
1
CO/C=C(\C1=CC=CC=C1/C=C/C=C/C2=CC=C(C=C2)Cl)/C(=O)OC
1
CCCCNC1=CC=C(C=C1)C(=O)C2CC2C3=CC=C(C=C3)Cl
1
CN(C)C12CC(C(C(C1)C3=CC=CC=C3)C(C2)OC(=O)C4=CC=NC=C4)C5=CC=CC=C5
1
C[C@H]1C[C@H]([C@@H](NC1)[C@@H](C)C2=C(C3=C(C=C2)[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4C3)C)C)O
1
C1CC2(CCC1CN(CC(=O)N)CC(=O)N)OC3(C4CC5CC(C4)CC3C5)OO2
1
C[C@@H]1CC[C@H]2[C@H](CO[C@H]3[C@@]24[C@H]1CC[C@@](O3)(OO4)C)C(=O)O
1
CC1=CC(=NC(=N1)NCCCCCCO)NCCCCNC2=C3C=CC(=CC3=NC=C2)Cl
1
C[C@]12CC=C[C@]3(C1[C@@H]([C@@H]4[C@]5(C3=CC(=O)OC5)O4)OC2=O)C
1
CCC(C)C1=C2C(=CC(=C1)C3OCC(OO3)C(=C)C4=CC=C(C=C4)C)C=C(C(=O)O2)C(=O)OC
1
C1=CC=C(C=C1)CCCCC[N+]2=CC=CC3=C2C4=CC=CC=C4S3.[I-]
1
C[C@H]1CO[C@H]2[C@]13C=C[C@@]([C@@H]4[C@H]2[C@H]([C@H](C4)O)C)(OO3)C
1
CC1(CC2=C(CN1CC3=CC=CC=C3)C(=CC(=C2)O)OC)C
1
C1CC2(CCC1CC(=O)N3CCC(CC3)O)OC4(C5CC6CC(C5)CC4C6)OO2
1
C1=CC(=CC=C1C2=CC(=CC(=C2)O)NC3=C4C=CC(=CC4=NC=C3)Cl)Cl
1
CC1=CC(=C2C=C(C=CC2=N1)NC(=O)NC3=CC=CC(=C3)C#N)NC(=O)C4=CC=CO4
1
C1C(C1C(=O)C2=CC=C(C=C2)NCCN3C=NC=N3)C4=CC=C(C=C4)Cl
1
CC1=NC=CN1CCOC2=CC=C(C=C2)/C=C\3/C(=O)/C(=C/C4=CC=C(C=C4)OCCN5C(=NC=C5)C)/CC3
1
CC1=NOC(=C1)C(=O)NC2CCN(CC2)CC3(CCC3)C4=CC=C(C=C4)Cl
1
CC1=CC=C(C=C1)C(=O)/C=C/C2=CC(=C(C(=C2)C)O)C=NCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
COC(=O)/C(=N\OC)/C1=CC=CC=C1C#CC#CC2=CC=CC=C2C(F)(F)F
1
CN(C)C1=CC=C(C=C1)C(=O)C2CC2C3=CC=C(C=C3)Cl
1
CC1(CC2=C(C(C(=C(N2NC3=CC=C(C=C3)F)N)C#N)C4=C(N=C5C=CC(=CC5=C4)OC)Cl)C(=O)C1)C
1
C1=CC=C2C=C(C=CC2=C1)C(C/C(=N/N=C/C3=CC(=C(C=C3)Cl)Cl)/N)O
1
C[C@H]1C[C@H]([C@@](O[C@@H]1C)(COC(=O)NC2=CC=C(C=C2)Cl)O)C
1
C1=CC=C(C=C1)C[C@@H]([C@@H](CSC2=NC=CC=N2)O)NS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]
1
COC1=C(C=C(C=C1)/C=C/C(=O)C2=C(C3=CC=CC=C3OC2=O)O)OC
1
CCC1=CC2=C(C=C1)NC=C(C2=O)C(=O)OCC
1
COC1=NC=C(C=C1)C2=C(N=CC(=C2)C3=CC=C(C=C3)S(=O)(=O)C)N
1
CCCCOC1=C(C=CC(=C1)CC2=CN=C(N=C2N)N)OCC3=CC(=C(C(=C3)OC)OC)OC
1
CCO[C@@H]1[C@@H]([C@@H]2CC[C@H]([C@H]3[C@]24[C@H](O1)O[C@@](CC3O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)C(=O)O)O)O)C)(OO4)C)C)C
1
CC1=C(C(=O)C(=C(N1)C)Br)C2=CC=C(C=C2)OC3=CC=C(C=C3)C(F)(F)F
1
C1CCC2(CC1)CC(OO2)C3=CC=CC=C3
1
CC[C@@H]1[C@@H]([C@@H]2CC[C@H]([C@H]3[C@]24[C@H](O1)O[C@@](CC3)(OO4)C)C)C
1
CNC1=CC=C(C=C1)NC2=C3C=CC(=CC3=NC4=C2C=CC(=C4)N)N
1
CCCCC/C=C/C(=O)O[C@H]1C[C@@H]2[C@@H](CCC[C@@H]2N[C@@H]1C)CCCCC(CCC)O
1
CC(C)(C)C1=NC2=C(C=C(C=C2C=C1)OC)N(C)CCCNC(=O)N[C@H](CS)C(=O)OCC3=CC=CC=C3
1
CC(C)CN(C1=NC(=NC=C1Cl)C#N)NC(=O)C(C)(C)C2=CC=C(C=C2)OCCN3CCOCC3
1
CC1=NC(CC2=C1C(=CC(=C2)OC)OC)(C)C
1
C1CCN2CC[C@H]3C(=C/C(=C/C/C=C\C1)/[C@H]4[C@]3(C2)C[C@H]/5N4CCCC/C=C5)C6=NC=CC7=C6NC8=CC=CC=C78
1
C1=C2C(=CC(=C1F)Cl)NC=C(C2=O)C(=O)O
1
CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=CC3=N2)N(C)C)NC4=C(C=C(C=C4)NS(=O)(=O)C)OC
1
CC1=C(C(=NO1)C)COCC[C@@H]2CCC[C@H]3[C@]24[C@H](O[C@](CC3)(OO4)C)OC
1
CC1=CC(=NC(=N1)NCCCCCCO)NCCCNC2=C3C=CC(=CC3=NC=C2)Cl
1
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@@]23C=C(C(=O)O3)[C@@H](C4=CC=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
1
COC1=CC=C(C=C1)C2=NN(C(C2)C3=CC4=CC=CC=C4N=C3N5CCOCC5)C6=CC=C(C=C6)F
1
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)C(C)(C)C
1
C1=CC=C(C=C1)S(=O)(=O)NCCCNC2=C3C=CC(=CC3=NC=C2)Cl
1
CC1=C(C(=O)C(=C(N1)C)[N+](=O)[O-])C2=CC=C(C=C2)OC3=CC=C(C=C3)OC(F)(F)F
1
C1=CC=C2C(=C1)C(=O)N(C(S2)C3=CC=C(C=C3)Cl)CCNC4=C5C=CC(=CC5=NC=C4)Cl
1
CCCN1C2=CC=CC=C2C3=C1C(=NC=C3)C4=C[C@]5(CC/C=C\CCCCN6CC[C@@H]4[C@]7(C6)[C@H]5N8CCCC/C=C\[C@H]8C7)O
1
COC(=O)C1=CC=CC(=C1)C(=O)NCCCNC2=NC3=CC=CC=C3N2
1
CC(C)N\1C(=O)C(=O)N/C1=N\C(=NCCN2CCCC2)NC3=CC(=C(C=C3)Cl)Cl
1
C/C=C(\C)/C(=O)O[C@@H]1[C@H]2C(=CC(=O)[C@H]([C@@]2([C@@H]3[C@@]45[C@@H]1OC(=O)C[C@H]4[C@H]([C@H]([C@]3(OC5)O)O)C)C)O)C
1
C1=C(NC(=C1Br)Br)C(=O)O.C(=O)(C(F)(F)F)O
1
CC1=CC=C(C=C1)NC2=NC(=NC(=N2)N3CCOCC3)N4CCN(CC4)CCNC5=C6C=CC(=CC6=NC=C5)Cl
1
CCC1=C(C(=O)C=CN1CCNC2=C3C=CC(=CC3=NC=C2)Cl)O
1
CC(C)N=C(NC1=CC(=C(C=C1)Cl)Cl)NC2=NCCN2C(C)C
1
C1CCN(CC1)C2=CC=C(C=C2)C(=O)/C=C/C3=CC=C(C=C3)Cl
1
C1COCCN1CCNC(=O)C(=O)NCCCNC2=C3C=CC(=CC3=NC=C2)Cl
1
CC(C)C[C@H]1C[C@]2(CC[C@@H]3C[C@H]2C3(C)C)OC4=C(C(=C(C(=C14)O)C=O)O)C=O
1
CC1(NC2=CC=CC=C2C3=NC4=CC=CC=C4N31)C5=CC=CC=C5
1
C1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2N=NC4=C(C=CC5=CC=CC=C54)NC6=CC=CC=C6
1
C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC[C@@](C3)(C=C)O)O)(C)C
1
CC1=CC(=C2CN(COC2=C1)CC3=CC=CC=C3Cl)C
1
COC1=C(C=C2C(=C1)CCN2C(=O)NC3=CC(=CC(=C3)C4=CN=CC=C4)Br)C(F)(F)F
1
CC(=O)/C=C/C1=CC(=C(C=C1)OCCNC2=C3C=CC(=CC3=NC=C2)Cl)OC
1
C1=CC=C2C(=C1)C3=NC4=CC=CC=C4SC(C3C2=O)C5=CC(=CC=C5)F
1
CC1(N=C(N=C(N1OCCCOC2=CC(=C(C=C2)F)F)N)N)C.Cl
1
CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)O)O)OC
1
C1COCCN1C2=CC=C(C=C2)C(=O)C3CC3C4=CC=C(C=C4)Cl
1
CC1(N=C(N=C(N1OCCCSC2=CC=C(C=C2)F)N)N)C.Cl
1
COC1=CC=C(C=C1)[C@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@@H]4[C@@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O
1
CCN1C2=C(C=C(C=C2)NC(=O)C3=CC=CS3)N=C1CN4CCN(CC4)CC5=CC=CC=C5
1
COC1=CC=CC=C1NC2=C(C(=O)C3=CC=CC=C3C2=O)N4CCCCC4
1
CC1=CC(=C2C=C(C=CC2=N1)NC(=O)NC3=CC=C(C=C3)Cl)NC(=O)C4=CC=CO4
1
CC1=CC=C(C=C1)C2=CC(=NC(=N2)N)C3=C(C=C(C=C3)OC)O
1
CC(C)(C)NCC1=C(C=C(C=C1NC2=C3C=C(C=CC3=NC=C2)Cl)O)C4=CC=C(C=C4)Cl
1
C1=CC=C2C(=C1)C(=CC=N2)/C=C\C(=O)C3=CC(=C(C=C3)Cl)Cl
1
C[C@@H]1CC2=C(C(=CC(=C2[C@H](N1)C)OC)O)C3=C4C=C(C=C(C4=C(C=C3)OC)O)C
1
C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H]3[C@]4(CC[C@@]2(OO4)C)[C@H](C(=O)O3)C)O
1
C1CC(OC1)CNCC(CN2C3=C(C=C(C=C3)Cl)C4=C2C=CC(=C4)Cl)O
1
CC1=NN(C(=C1C2CC(=NN2C3=CC=C(C=C3)OC)C4=CC=C(C=C4)F)OC5=CC=CC(=C5)C(F)(F)F)C6=CC=CC=C6
1
CC1(COC(=N1)C2=CC=C(C=C2)NC3=C4C=CC(=CC4=NC=C3)Cl)C
1
CC/C=C/[C@H](CC)C[C@]1(C[C@H]([C@H](OO1)CC(=O)OC)CC)C
1
CN(C)C1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42
1
CCCC(=O)O[C@@]1(CCC2[C@H](C(=O)O[C@@](C3[C@@H]2[C@@H]1C(O3)CC(=O)C)(C)CCC(=O)O)C)C
1
CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC(=N2)C(C)(C)C
1
C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CCC(C3)CCO)O)(C)C
1
CCCCCOC1=C(C=C(C2=NC=CC(=C12)CC)N(C)CCCNC(=O)N[C@@H](C3=CC=CC=C3)C(=O)O)OC
1
C1C[C@H]([C@@H](NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O
1