smiles
string
label
int64
C[C@@]12CCO[C@@H]1OOC(C2)(C)CC3CCCCC3
1
C1=CC=C(C=C1)N2C(=O)/C(=C/C3=CC(=C(C=C3)O)O)/SC2=S
1
CS(=O)(=O)N1CCN(CC1)C(=O)CC2CCC3(CC2)OC4(C5CC6CC(C5)CC4C6)OO3
1
CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=C(N=C2)N)C3=CC(=NC=C3)C(F)(F)F
1
COC1=C(C=C(C=C1)NC2=NC=NC3=C2C=C(C=C3)NC(=S)NC4=CC=CC=C4)OC
1
CN(C)C12CCNC([C@@H](C1)C3=CC=C(C=C3)Cl)[C@@H](C2)C4=CC=C(C=C4)Cl
1
COC(=O)C1=C(NC(=O)NC1C2=CC3=CC=CC=C3C=C2)CC4=CC=CC=C4
1
C1=CC=C(C(=C1)CCNCC2=C3C(=C(C=C2O)O)C(=O)C(=C(O3)C4=CC(=C(C=C4)O)O)O)F
1
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4
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)OCCCC(=O)[O-])C.[K+]
1
CN(C)C(=N)C1=CC2=C(C=C1)OC(=C2)CCCCC3=CC4=C(O3)C=CC(=C4)C(=N)N(C)C
1
C1=CC(=CC=C1C2=NN(C(=C2)C(F)(F)F)C3=C4C=CC(=CC4=NC=C3)Cl)F
1
C[C@@]12CC[C@@H]3[C@@]4([C@H]5[C@H]([C@H]([C@]3(C1=CC[C@H]2C6=CCOC6=O)C)O)OC[C@@]5(C=CC4=O)C)C
1
CC(C)N\1C(=O)C(=O)N/C1=N\C(=NC(C)(C)C)NC2=CC(=C(C=C2)Cl)Cl
1
CC1=CC(=NC(=N1)NC2=CC=C(C=C2)Cl)N3CCN(CC3)C4=C5C=CC(=CC5=NC=C4)Cl
1
CC1=CC=C(C=C1)NC2=NC=CC(=N2)N3CCN(CC3)C4=C5C=CC(=CC5=NC=C4)Cl
1
CCN(CC)CCNC1=C2C=CC(=CC2=NC=C1)Cl
1
CC(CCCN)NCCCC(C)NC1=C2C(=CC(=C1)OC)C=CC(=N2)C(C)(C)C.Cl
1
CC(=O)CCC(=O)NCCCN1CCN(CC1)CCCNC2=C3C=CC(=CC3=NC=C2)Cl
1
C[C@@H]1C[C@H]2CCC[C@H]([C@@]23[C@H](O[C@@]1(OO3)C)OC)CCO
1
CN(C)CCNC(=O)C(=O)N1CCN(CC1)CCNC2=C3C=CC(=CC3=NC=C2)Cl
1
C1CCC2(CC1)CC3(CCC(CC3)C4=CC=CC=C4)OO2
1
CC[C@H]1CN2CCC3C([C@@H]2C[C@@H]1C[C@H]4C5=C(CCN4C)C6=CC=CC=C6N5)NC7=C3C=CC(=C7[C@@H]8CCCN8C)O
1
CN1CCC2=CC3=C(C4=C2C1=CC5=CC=CC=C54)OCO3
1
C1=CC(=CC=C1NC2=NC(=NC=C2)NCCCNC3=C4C=CC(=CC4=NC=C3)Cl)Br
1
CC1=CC(=O)C2=C(O1)C=C(C=C2)NC3=CC(=NC4=NC=NN34)C
1
CCN1CCN(CC1)C2=NC(=NC(=C2)C)NCCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
CC(C)N1CCN=C1/N=C(/NC2=CC(=C(C=C2)Cl)Cl)\N3CCCCC3
1
CC1=C(C(=O)C(=C(N1O)C)Br)C2=CC=C(C=C2)OC3=CC=C(C=C3)Cl
1
CC(=O)O[C@@H]1[C@H](C=C2CCN3[C@H]2[C@@H]1C4=CC5=C(C=C4C3)OCO5)O
1
C1CN(CCN1CCCNC2=C3C=CC(=CC3=NC=C2)Cl)CCCNC(=O)CC4=CC=CC5=CC=CC=C54
1
CCCCOC(=O)OCOP(=O)(C(C1=CC(=C(C=C1)F)F)OCC(=O)N(C)O)OCOC(=O)OCCCC
1
CC1=CC=C(C=C1)CCCC2=CC(=C(C=C2)CN3CCCCC3)O
1
C1CCN(C1)C23CC(C(C(C2)C4=CC=C(C=C4)Cl)C(C3)O)C5=CC=C(C=C5)Cl
1
COC1=C(C=C2C(=C1)CC[N+]3=CC4=CC(=C(C=C4C=C23)OC)OC)OC.[Cl-]
1
C[C@H]1C/C=C/[C@@H]([C@H]([C@H](C[C@@H]2[C@@H](O2)C3=C(C(=CC(=C3)OC)O)C(=O)O1)O)O)O
1
C1C(=CC2=CC=CC=C2O1)C(=O)C3=CC=CC=C3
1
C1=CC=C(C(=C1)N=C2N(C(=O)C(=O)S2)CCNC3=C4C=CC(=CC4=NC=C3)Cl)Cl
1
CC(C)OC1=NC2=C(C(=C1)NC3(CC3)CCCN)N=C(C=C2)C(F)(F)F
1
CC(C)(C)C1=CC2=C(C=C1)OCN(C2)CC3=CC=C(C=C3)Cl
1
CO/C=C(\C1=CC=CC=C1/C=C/C=C/C2=C(C=C(C=C2)C(F)(F)F)C(F)(F)F)/C(=O)OC
1
C[C@H]1C[C@H]([C@H]2[C@@H]3[C@@H]1CC[C@]([C@H]3CCC2=C)(C)C#N)CC(=C)C
1
CN1CCN(CC1)C2=NC=CC(=N2)NCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
C1=CC=C(C=C1)[C@@H]([C@H](C(=O)OCCCNC2=C3C=CC(=CC3=NC=C2)Cl)O)NC(=O)C4=CC=CC=C4
1
CC1(CC2=C(C(C(=C(N2NC3=CC=C(C=C3)Cl)N)C#N)C4=C(N=C5C=CC(=CC5=C4)OC)Cl)C(=O)C1)C
1
CC1=CC(=NC2=C1C(=C(C=C2NC(C)CCCN)OC)C3=CC(=C(C=C3)Cl)Cl)OC.C(CC(=O)O)C(=O)O
1
C[C@@H]1CC2[C@H](CO[C@]3(CC[C@H](/C(=C\C4[C@H]([C@@H]1OC(=O)C)[C@H]2C3O4)/C)O)C)C
1
CN(C)C12CCNC(C(C1)C3=CC=C(C=C3)Br)C(C2)C4=CC=C(C=C4)Br
1
CCCCN1C(=C(C(NC1=O)C2=CC=C(C=C2)OC)C(=O)OCC3=CC=CC=C3)C
1
CN(C)C12CCNC(C(C1)C3=CC=C(C=C3)Cl)C(C2)C4=CC=C(C=C4)Cl
1
C1=CC2=C(C=CN=C2C=C1Cl)NCCN3C4=C(C=C(C=C4)Cl)C(=C3O)N=NC(=S)N
1
CC1=CC(=O)C(=C(N1)C)C2=CC=C(C=C2)OC3=CC=C(C=C3)C(F)(F)F
1
CC1=CC(=CC(=C1O)C=NCCNC2=C3C=CC(=CC3=NC=C2)Cl)/C=C/C(=O)C4=CC=C(C=C4)Br
1
CC(C)(C)OC(=O)N1CCC(CC1)C(=O)NCCCNC2=NC3=CC=CC=C3N2
1
CCC(C)(C)N[C@@H](C)[C@H](C1=CC(=C(C=C1)Cl)Cl)O
1
CC(C)(C)N1C=CN=C1/N=C(\N)/NC2=CC(=C(C=C2)Cl)Cl
1
CC(=CCC1=C(C=C(C=C1O)O)C2=CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)C
1
CC1=C2C(=CC=C1)C(=C(N2)C3CCCN(C3)C(=O)C4=C(ON=C4C)C)C5=CC=NC=C5
1
CCN(CC)CCCC(C)NC1=CC2=C(C=C1)N(C3=NC4=CC=CC=C4C3=C2)C
1
C1CC2C(CC1CN2C3=C4C=CC(=CC4=NC=C3)Cl)CN
1
CC1=CC=CC=C1C(=O)NCCCN2CCN(CC2)CCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
CC(C)(C)N1C(=NN=N1)C(C2=CC(=CC=C2)NC3=C4C=CC(=CC4=NC=C3)Cl)N5CCOCC5
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)F
1
CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=C(N=C2)N)C3=CC=C(C=C3)N4C=CC=N4
1
COC1=NC=C(C=N1)C2=C(N=CC(=C2)C3=CC=C(C=C3)S(=O)(=O)C)N
1
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)C(C)C
1
CCN1CCN(CC1)C2=NC(=CC(=N2)Cl)NCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
CC(CNC1=NC2=CC=CC=C2N1)CNC(=O)C3=CC(=CC(=C3)Cl)Cl
1
CC1=C(C(=C(C(=C1OC)CC2=C(C(=C(C(=C2O)C(=O)C)O)CC=C(C)C)OC)O)C(=O)C)O
1
C1CCN(CC1)CC2=C(C=C(C=C2)CCCC3=CC=CC=C3)O.Cl
1
C1CCN[C@@H]2[C@@]3(CC/C=C\C1)CN4CCCC/C=C\CC[C@@]2(C=C([C@@H]3CC4)C5=NC=CC6=C5NC7=CC=CC=C67)O
1
C1=CC(=CC=C1N=C(N)N)SC2=CC=C(C=C2)N=C(N)N
1
CC(CCCNC(=O)NCCC[C@H](C(=O)O)N)NC1=C2C(=CC(=C1)OC)C=CC(=N2)C(C)(C)C
1
COC1=CC(=C(C=C1)O)C2=NC(=NC(=C2)C3=CC=C(C=C3)F)N
1
CC1=C(C(=O)C(=C(N1)C)Cl)C2CCC(CC2)C3=CC=C(C=C3)Cl
1
COC1=CC(=C(C=C1)C(C=C)/C=C/C2=C(C=C(C=C2)F)F)OC
1
CC(C)(C)C1=NC2=C(C=C(C=C2C=C1)OC)N(C)CCCNC(=O)N[C@@H](CC3=CN=CN3)C(=O)O
1
CCC(=O)O[C@@H]1[C@H](C=C2CCN3[C@H]2[C@@H]1C4=CC5=C(C=C4C3)OCO5)O
1
C1=C(C=NC(=C1C2=NC3=C(N2)C=C(C=N3)Cl)N)C4=CNN=C4
1
CC1=CC(=NC(=N1)NCCCNC2=C3C=CC(=CC3=NC=C2)Cl)N4CCCCC4
1
COC(=O)C(=C)C(C1=C(N=CC(=C1)C2=CC=CC=C2)Cl)O
1
COC1=C(C=C(C=C1)CNC2=CC=C(C=C2)C(=O)C3CC3C4=CC=C(C=C4)Cl)OC
1
C1=CC=C(C(=C1)CO)NC2=C3C=CC(=CC3=NC=C2)Cl
1
CC1=CN(C(=O)N(C1=O)CC2=CC(=CC=C2)NC3=C4C=CC(=CC4=NC=C3)Cl)[C@H]5C[C@@H]([C@H](O5)CO)N=[N+]=[N-]
1
C1=CC=C2C(=C1)C(=C(C(=O)O2)C(=O)/C=C/C3=CC=C(C=C3)Cl)O
1
CN(C)C12CCNC(C(C1)C3=CC=CC4=CC=CC=C43)C(C2)C5=CC=CC6=CC=CC=C65
1
CC1=CC=C(C=C1)S(=O)(=O)O.C1CC2(CCC1CC(=O)NCC3(CC3)N)OC4(C5CC6CC(C5)CC4C6)OO2
1
C1CCN2CC[C@H]3C(=C[C@@](CC/C=C\C1)([C@H]4[C@]3(C2)C[C@H]/5N4CCCC/C=C5)O)C6=NC=CC7=C6NC8=CC=CC=C78
1
CC1=CC(=NC(=N1)NCCCCNC2=C3C=CC(=CC3=NC=C2)Cl)N4CCOCC4
1
C1CCN(CC1)CC2=CC=C(C=C2)NC3=C4C=CC(=CC4=NC5=C3C=CC(=C5)N)N
1
C1N(C(=O)C2=CC=CC=C2S1)CCCNC3=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)OC(=O)CCC(=O)O)C
1
COC1=CC=C(C=C1)NC2=NC=NC3=C2C=C(C=C3)NC(=S)NC4=CC=C(C=C4)Br
1
C1CN(CCC12OC3(C4CC5CC(C4)CC3C5)OO2)CC6=CC=CC=C6
1
CCN1CC2=C(C=C(C=C2)NC3=C4C=CC(=CC4=NC=C3)Cl)NC1
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)O[C@@H](C)CC(=O)OC)C
1
CC1=CC(=NC2=C1C(=C(C=C2NC(C)CCCNC(=O)OC(C)(C)C)OC)C3=CC=C(C=C3)C(F)(F)F)C(F)(F)F
1
COC1=CC2=C(C=C1)C=C(C=C2)C3=CN(N=N3)CCCCCC(=O)NO
1
CC1CN(CC(O1)C)C(=O)C2=C(C3=CC=CC=C3S2)Cl
1
CCCNC(=O)C1=CC=C(S1)N2C=NC3=CC=CC=C32
1