smiles
string
label
int64
CC1=NC2=NC=NN2C(=C1)NC3=CC4=CC=CC=C4N=C3
0
C1=CC=C(C=C1)/C=C\2/C(=O)C3=C(O2)C=C(C=C3)C4=CN=C(C=C4)N
0
CC(=O)/C=C/C1=CC(=C(C=C1)OCC#C)OC
0
C1[C@H]([C@H](N(CO1)CC2=CC=CC=C2)C3=CC=CC=C3F)OC4=CC=CC=C4
0
CC1=CC2=NC(=C(C=C2C=C1)/C=C/C(=O)C3=CC(=CC=C3)Br)Cl
0
CC(=O)NC1=CC(=C(C=C1)O)C(=O)/C=C/C2=CC=CC=C2F
0
C1CN(C[C@@H]1N2CC(=O)N3[C@@H](C2=O)CC4=C([C@H]3C5=CC6=C(C=C5)OC(O6)(F)F)NC7=CC=CC=C47)CC8=CC=CC=C8
0
C1CCN(C1)CC2=C(C=CC(=C2)NC3=C4C=CC(=CC4=NC=C3)Cl)O
0
CN1C2=CC=CC=C2C(=O)C3=C1C(=C(C(=C3O)OC)OC)OC
0
COC1=CC(=CC(=C1OC)OC)C2N(C(=O)CS2)CCNC3=C4C=CC(=CC4=NC=C3)Cl
0
CN1C2C(=CC3=C1C=C(C=C3)Cl)C4=CC=CC=C4N2
0
C1CCC(CC1)NC2=NC(=NC(=N2)NCCCNC3=C4C=CC(=CC4=NC=C3)Cl)N5CCCCC5
0
C1=CC=C(C=C1)C2=CN=C(N=C2N)N
0
C1=CC(=CC=C1C2=CN=C(N=C2N)N)Cl
0
C1=CC=C(C=C1)NC2=CC=C(C=C2)N=C(N)N
0
CCN1C=CC(=NC2=CC=C(C=C2)CCC3=CC=CC=C3)C(=C1)Cl.C(F)(F)(F)S(=O)(=O)O
0
C[N+]1=CN(C=C1)CCCCCCCCN2C=C[N+](=C2)C.[I-].[I-]
0
CC(C)C[C@@H](C(=O)NNC(=O)/C=C/S(=O)(=O)C1=CC=CC=C1)NC2=C(C(=O)C2=O)OC
0
CN(C)C1=NC=NC2=C1C(=CN2C3CCCC3)C4=CC=C(C=C4)OC5=CC=CC=C5
0
C1=CC2=C(C=C1F)C(=O)C(=O)N2CC3=CN=NN3CCCNC4=C5C=CC(=CC5=NC=C4)Cl
0
C1CN=C(N1)C2=C3C=C(OC3=CC=C2)CC4=CC5=C(C=CC=C5O4)C6=NCCN6
0
C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
0
CC1=CC=C(C=C1)CC(=O)NC2=C(C=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)C=O)C(=O)C4=CC=CC=C4
0
C1CSP(=S)(O1)OC2=CC=C(C=C2)C(F)(F)F
0
CC1=C2C(=CC(=C1C(=O)OC)O)C(=O)C3=C(C2=O)C(=CC=C3)O
0
CCOC(C1=CC2=CC=CC=C2N=C1)C(=O)NC3=C(C=CC(=C3)Cl)Cl
0
C1CS(=O)(=O)C(=O)N1CCC2=CC=CC=C2
0
CCCCCCCCCCCN1C=C[N+](=C1)CC(O)(P(=O)(O)O)P(=O)(O)[O-]
0
CCNC(=O)C1=C(CSC1=NC2=CC(=C(C=C2)C)C)O
0
C[C@@]12CCC[C@@]([C@H]1CC[C@]34C2=CC[C@@H](C3)C(C4)CO)(C)C(=O)OC
0
CCN(CC)CCCC(C)NC(=O)C1=C(N=C(S1)C2=CC=CC=C2)C3=CC=CC=C3
0
C1=CC=C(C=C1)CC[C@@H](C(=O)CO)NC(=O)[C@H](CCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
0
C1=CC(=CC=C1C2=C(N(C3=C([N+]2=O)C=CC(=C3)F)[O-])C#N)Cl
0
CC1=CC=CC=C1SC(C2=CC=C(C=C2)[N+](=O)[O-])C3=C(C4=CC=CC=C4C(=O)C3=O)O
0
C/C/1=C/CC/C(=C/CC2=C(C=CC(=C2)C(=O)O[C@@H](CC1)[C@@](C)(CCC=C(C)C)O)O)/C
0
CCN(CC)CCCCCCN1C2=CC=CC=C2C(=O)C3=CC=CC=C31
0
CC(=O)NC1=CC2=C(C=C1)OC(=C(C2=O)OC)C3=CC=CC=C3OC
0
C1CCCC(CC1)NC2=NC(=NC3=CC=CC=C32)C(Cl)(Cl)Cl
0
C1CCN(CC1)C(=O)/C=C/C2=NC3=CC=CC=C3C=C2
0
C1CN(C[C@@H]1N2CC(=O)N3[C@@H](C2=O)CC4=C([C@H]3C5=CC6=NON=C6C=C5)NC7=CC=CC=C47)CC8=CC=CC=C8
0
CCC/C=C/C=C/C1=NC2=CC=CC=C2N3C1=CC=C3
0
CC(=CCC1=C(C2=C(C(=C1O)OC)N(C3=C(C2=O)C=CC=C3O)C)O)C
0
CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=C(N=C2)N)C3=CC=C(C=C3)N4CCOCC4
0
CC(=CCC[C@](C)(C=C)OCC#C)C
0
C1CN(CCC1=O)C(C2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)Cl)C(=O)C4=CC=CC=C4
0
COC1=C(C=C2C(=C1)CCN2C(=O)NC3=CC(=CC(=C3)Br)OC(F)(F)F)C(F)(F)F
0
CC(=O)NC1=CC(=C(C=C1)O)C(=O)/C=C/C2=CC=C(C=C2)OC
0
COC(=O)C1=CC=C(C=C1)C2=C([N+](=O)C3=CC=CC=C3N2[O-])C#N
0
CC1=CC=C(C=C1)CC(=O)NC2=C(C=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)Br)C(=O)C4=CC=CC=C4
0
CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)NC1CCCC1
0
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
0
C1=CC(=C(C(=O)C=C1)O)O
0
CCCSC(C1=CC=C(C=C1)[N+](=O)[O-])C2=C(C3=CC=CC=C3C(=O)C2=O)O
0
CC(C)C1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)OC
0
CN1C2=C(C=CC3=C2N=CC=C3)C4=CC=CC=C4C1=O
0
CCN(CC)CCCC(C)NC1=CC=NC=C1
0
CCOP(=O)(NC(C)C)OC1=CC=C(C=C1)C(F)(F)F
0
CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@@H](CN2CC4=CC5=C(C=C34)OCO5)OC(=O)C6=CC=C(C=C6)Br
0
COC1=CC(=C(C2=C1[C@@H]([C@H]3[C@@H](OC4=C([C@H]3O2)C(=CC(=C4OC)OC)OC)C5=CC=CC=C5)/C=C/C6=CC=CC=C6)OC)OC
0
CC1=CC(=O)C[C@@H]2[C@@]1(CC[C@H]([C@@]2(C)CCC3=CCOC3=O)COC(=O)OCC4=CC=CC=C4)C
0
CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC5=C(C=C4C(=O)N3)OCO5)O
0
C1C(C=CC(C1=O)(/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)O)O)O)O)O)O
0
CCCCOC1=C(C(=O)C1=O)NCCNC2=C3C=CC(=CC3=NC=C2)Cl
0
C1CCC(C1)NC[C@H](COCC2=CC=CC=C2)O
0
CC1=CC=C(S1)C2=NC(=NC3=CC=CC=C32)C(Cl)(Cl)Cl
0
CC1=CC=C(C=C1)CC(=O)NC2=C(C=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)[N+](=O)[O-])C(=O)C4=CC=CC=C4
0
CC1=CC=CC=C1C2OOC(OO2)C3=CC=CC=C3C
0
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O
0
C1=CC=C(C=C1)N2N=C(N=[N+]2C3=CC=CC=C3)C4=CC=C(C=C4)[N+](=O)[O-].[Cl-]
0
C1CN2C(=N1)C3=CC=CC=C3C2(CC4=CC=CC=C4Cl)O
0
CCC/C=C/C=C/C1=NC2=C(C(=CC=C2)OC)N3C1=CC=C3
0
C1CC(CCC1CN2C(=O)C3=CC=CC=C3NC2=S)C(=O)NCC4=CN=CC=C4
0
CC1=C(C(=O)C=CN1CCN2CCOCC2)O
0
C1=CC(=CC(=C1)Cl)C2=C(N=C(N=C2N)N)CCCO
0
CC1=C(C(=O)C(=C(N1)C)Cl)C2=CC=C(C=C2)Cl
0
CN(CCCOC1=C(C=C(C=C1)/C=C\2/C(=O)/C(=C/C3=CC(=C(C=C3)OCCCN(C)C)OC)/CC2)OC)C
0
COC(C1=CC=CC=C1)C(=O)O[C@H]2C[C@H]3[C@@]4(C=C2)[C@@H](CN3CC5=CC6=C(C=C45)OCO6)OC(=O)C(C7=CC=CC=C7)OC
0
CCOC(=O)C1=CN=C2C(=C1NCCCCNS(=O)(=O)C3=CC=C(C=C3)C)C=NN2C4=CC=CC=C4
0
C1=CC=C(C=C1)N2C(=C(N=N2)CS(=O)(=O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)I
0
CCC(=O)OC1=C2C(=CC(=C1OC)OC)[C@H]3C=C[C@@](C2=O)(ON3C4=CC=CC=C4)OC
0
CC1=CC=C(C=C1)[C@@H]([C@H](CO)OCC2=CC=CC=C2)NCC(C)C
0
CC(=O)NC1=CC2=C(C=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)F
0
CCCCN1C(=C(C(=C1C(C)C)C(=O)NC2=CC=CC=C2)C3=CC=CC=C3)C4=CC=C(C=C4)F
0
CCN(CC)CC1=C(C(=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)C4=CC=C(C=C4)Cl)F
0
CC(C)[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=CC=C3)Cl
0
CC(C)(C)N1C(=NN=N1)C(C2=CC=CC=C2NC3=C4C=CC(=CC4=NC=C3)Cl)N(C)C
0
COC1=C(C=CC(=C1)C2=NN([N+](=N2)C3=CC=CC=C3)C4=CC(=CC=C4)F)OCC5=CC=CC=C5.[Cl-]
0
CC1=C(C(=NC(=N1)N)N)CC2=CC(=C(C(=C2)OC)OC)OC
0
CC1=C(C=C(C=C1)OC2=NC(=NC3=CC=CC=C32)C(Cl)(Cl)Cl)C
0
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
0
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca+2]
0
C1C(C(OC1N2C=CC(=O)NC2=O)CNC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)O
0
C1CCN(C1)C23CC(C(C(C2)C4=CC=CC=C4)C(=O)C3)C5=CC=CC=C5
0
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](CC1=CC=C(C=C1)OC)N)O
0
C1C(=O)N(C(S1)C2=CC=CS2)CCNC3=C4C=CC(=CC4=NC=C3)Cl
0
CCCC[C@]1(C[C@@H]([C@@](OO1)(C)OC)C(=O)OC)C
0
CC(C)C1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)CO
0
COC1=CC2=C3C(=C1)C(=O)C4=CC=CC=C4C3=NCC2
0
CCCCC(=O)OC1=C(C=CC(=C1)Cl)OC2=C(C=C(C=C2)Cl)Cl
0
C1=CC=C2C(=C1)C(=O)N(C(S2)C3=CC=C(C=C3)Cl)CCCNC4=C5C=CC(=CC5=NC=C4)Cl
0