smiles
string
label
int64
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)[C@@H]4CC5=CC=CC=C5CN4)N)OC
0
C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O
0
COC1=C(C=C(C=C1)C(=O)/C=C/C2=CC3=CC=CC=C3N=C2)F
0
COC1=CC(=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)OC)OC)OC
0
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC
0
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O
0
CCN(CC1=CC=CC=C1)CC(CN(C)CC2=CC=CC=C2)O
0
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3CCN(CC3)CC4=CC5=C(C=C4)OCO5)O
0
COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)OCC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=CC=C4O
0
C1CCN(CC1)CCNC2=NC3=C(C=CC(=C3)Cl)C4=C2C(=O)C5=CC=CC=C54
0
CC1=CC=C(C=C1)S(=O)(=O)C2=C(C3=CC=CC=C3C(=C2)O)O
0
CN(CC1=CC=CC=C1)CC(COCC2=CC=CC=C2)O
0
COC1=C(C(=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)/C=C/C3=CC(=C(C(=C3)OC)O)OC)OC)OC
0
CCCC[C@]1(C[C@@H]([C@](OO1)(C)OC)C(=O)OC)C
0
C1=CC=C(C=C1)NC2=NC(=NC(=N2)NCCCCNC3=CN=C4C=C(C=CC4=C3)Cl)NC5=CC=CC=C5
0
COC(=O)C1=C(N(C(=CC1=O)C2=CC=CC=N2)CC3=CC=C(C=C3)Cl)C4=CC=CC=N4
0
CC1(OC(=O)C(=CC2=C(C=CC3=CC=CC=C32)OC)C(=O)O1)C
0
COC1=C(C2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3)OC
0
COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC
0
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
0
C[C@@H](COC)NC1=NN2C(=NC=C2C3=CC=C(C=C3)C#N)C=C1
0
COC1=C(C(=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)OCC#C)OC)OC
0
COC1=CC2=C(C(=C1)OC)C(=O)/C(=C/C3=CC=C(C=C3)Br)/O2
0
C1=CC=C(C=C1)C(C2=C(C3=CC=CC=C3C(=O)C2=O)O)SC4=CC=C(C=C4)Cl
0
COC1=CC2=C(C=C1)C(=CC(=O)O2)C3=CC(=C(C=C3)OC)OC
0
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)CNC4=CC(=C(C=C4Cl)Cl)Cl
0
CC1=CC=C(C=C1)CC(=O)NC2=C(C=C(C=C2)NC(=O)/C=C/C3=CC=CC=C3)C(=O)C4=CC=CC=C4
0
C1=CC=C(C=C1)CO[C@@H](CO)[C@@H](C2=CC=C(C=C2)Cl)NC3=CC=CC=C3
0
COC1=CC=C(C=C1)C2=NN([N+](=N2)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4.[Cl-]
0
CCOC(=O)/C=C\CNC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C
0
CCOC(=O)C1=C([N+](=O)C2=C(N1[O-])C=C(C=C2)Cl)C3=CC=CC=C3
0
CCOC(=O)C1[C@@H](N([C@@H](C(C1=O)C(=O)OCC)C2=CC=C(C=C2)[N+](=O)[O-])CC3=CC=CC=C3)C4=CC=C(C=C4)[N+](=O)[O-]
0
COC1=CC=C(C=C1)C(=O)/C=C/C2=CC=CC=N2
0
C[N+]1=C2C3=C(C=C(C=C3)Br)NC2=C(C4=CC=CC=C41)Cl.[I-]
0
CC1=CC(=O)C(=C(N1O)C)C2=CC=C(C=C2)OC3=CC=C(C=C3)Cl
0
COC1=C(C=CC(=C1)/C=C\2/C(=O)/C(=C/C3=CC(=C(C=C3)OCCN4CCOCC4)OC)/CC2)OCCN5CCOCC5
0
CN(CC1=CC=CC=C1)CC2=CC=CC=C2CNC=O
0
C1CSC(N(C1=O)CCNC2=C3C=CC(=CC3=NC=C2)Cl)C4=C(C=CC=C4Cl)Cl
0
CC1=CC=C(C=C1)OC2=NC(=NC3=CC=CC=C32)C(Cl)(Cl)Cl
0
C[C@H]1[C@@H](OC2=CC(=C(C=C12)O)OC)C3=CC=CC=C3
0
CC(=O)OC1=C(C=C(C=C1OC)/C=C/C2=CC=C(C=C2)C(=O)/C=C/C3=CC(=C(C=C3OC)OC)OC)OC
0
CC1=CC[C@@H]([C@@]2([C@@H]1CC3=C(C=CC(=C3)C(=O)O[C@H]4CC[C@]([C@@H](CC2)Br)(OC4(C)C)C)O)C)Br
0
C1CN=C(N1)NC2=CC=C(C=C2)OC3=CC=CC=C3
0
C1=CC=C(C=C1)CN2C3=CC=CC=C3C=C2C(=O)NC4=NC(=CS4)CN
0
CCOC(=O)C1=CN=C2C(=C1NCCCCNS(=O)(=O)C3=CC=C(C=C3)Cl)C=NN2C4=CC=CC=C4
0
CC(CCCN1C(=O)CN(C1(C)C)C(=O)[C@@H](CC2=CC=CC=C2)N)NC3=C4C(=CC(=C3)OC)C=CC=N4
0
COC1=CC=C(C=C1)/C=C/C(=O)OCC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=CC=C4O
0
COC1=C(C=C(C=C1)C2CC3=C(C(=O)C2)S(=O)(=O)C4=C(N3)C=CC(=C4)F)OC
0
C/C(=C\CC/C=C(\C)/CC/C=C(\C)/CC[C@H](C(C)(C)O)O)/CC/C=C(\C)/CC[C@H]([C@](C)(CO)O)O
0
C1=CC=C2C(=C1)C=C(C=N2)/C=C/C(=O)C3=C(C=C(C=C3)O)O
0
COC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)Cl
0
CC(CCCN1C(=O)CN(C1(C)C)C(=O)CN)NC2=C3C(=CC(=C2)OC)C=CC=N3
0
C1=CC=C(C=C1)C(C(=O)NC2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3)N.Cl
0
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)CNC4=CC=CC=C4F
0
C1=CC=C(C=C1)NC2=CC=C(C=C2)/C=C\3/C(=O)C4=CC=CC=C4O3
0
C1=CC=C(C=C1)C(=O)NCCC2=CC=C(C=C2)OC(=O)C3=CC=CC=C3
0
COC1=C(C(=C(C=C1)C(=O)/C=C/C2=CC=CC=C2Cl)OC)OC
0
CCCC[C@@]1(C[C@@H]([C@](OO1)(CCCC)OC)CO)C
0
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)/C=N\N
0
CC1=C(C=C(C=C1)NC2=NCCN2)C
0
C1=CC(=CC=C1/C=C/C(=O)C2=CC=C(C=C2)Br)Cl
0
CCCCOC1=C(C(=O)C1=O)N[C@@H](CC(C)C)C(=O)NN(CC2=CC=CC=C2)C(=O)/C=C/S(=O)(=O)C3=CC=CC=C3
0
C[C@@H]1CC[C@H]([C@@H](C1)OCC#C)C(=C)C
0
CN(C)C12CC(C(C(C1)C3=CC=CC=C3)C(C2)OC(=O)C4=CC=CC=C4)C5=CC=CC=C5
0
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O
0
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)C=NC4C5CC6CC(C5)CC4C6
0
CC1(OC(=O)C(=CC2=CC(=C(C=C2)OC)O)C(=O)O1)C
0
COC1=CC=C(C=C1)SC(C2=CC=CC=C2)C3=C(C4=CC=CC=C4C(=O)C3=O)O
0
C1=CC(=CC(=C1)S(=O)(=O)N2C=C(C3=C2C=CC(=C3)Br)C4=NC(=NC=C4)N)C(F)(F)F
0
CCC(CC)N(C1=NC(=NC=C1Br)C#N)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C
0
CC(=O)C1=NN([C@@H]2N1C3=CC=CC=C3N4[C@]2(N(N=C4C(=O)C)C5=CC=CC=C5)C)C6=CC=CC=C6
0
C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)N2C=C(C3=C2C=CC(=C3)Br)C4=NC(=NC=C4)N
0
C1CN(C[C@@H]1N2CC(=O)N3[C@@H](C2=O)CC4=C([C@H]3C5=CN6C(=NN=N6)C=C5)NC7=CC=CC=C47)CC8=CC=CC=C8
0
CC(CCC(C)(C(=O)N)O)CN
0
C[C@@]12[C@H]3CC[C@@H]([C@@]1(C(=O)OC2=O)C)O3
0
C1CN(CCC1NC(=S)NC2=CN=CC=C2)CC3=CC=CC=C3
0
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)CNC4=CC=CC=C4Cl
0
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC(CCO)CN4C=CC(=O)NC4=O
0
CC(=CCC1=C2C(=C(C=C1)O)N(C3=CC(=C(C(=C3C2=O)O)CC=C(C)C)O)C)C
0
COC1=CC=C(C=C1)CNC2=CC=CC3=C2N=C(N3)C(F)(F)F
0
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O
0
CCC/C=C/C=C/C1=NC2=C(C=C(C=C2)OC)N3C1=CC=C3
0
CN1CCC2=CC(=O)[C@@H]3[C@H]([C@@H]21)C4=CC5=C(C=C4C(=O)O3)OCO5
0
C1=CC=C(C=C1)C2=CSC3=C2C(=NC=N3)SC4=NN=C5N4C=CC=C5
0
C1[C@H]([C@@H]1P(=O)(O)O)CN(C=O)O
0
C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=CC(=O)OC3O)(C)C(=O)O
0
CC1=NC2=C(C=C1)C(=O)C(=CC2=O)N3CCN(CC3)C4=CC=CC=C4
0
C1=CC(=C(C=C1S)Cl)O
0
C1CCC(C1)C2=CC=C(C=C2)OC3=CC=C(C=C3)CN4CCSC4=S
0
C1=CC(=CC(=C1)[N+](=O)[O-])/C=C/C(=O)/C=C/C2=CC(=CC=C2)[N+](=O)[O-]
0
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)O
0
C1=CC(=CC=C1/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O)OC4=CC=C(C=C4)Cl
0
CC(C)(C)C(=O)CN(CCCNC1=C2C=CC(=CC2=NC=C1)Cl)C(=O)C3=CC=NC=C3
0
C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
0
C1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)N=C(N)N.C(=O)(C(F)(F)F)O
0
C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
0
C1[C@@H]2[C@@H](C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F
0
CC1=C2C(=C(C=C(C2=NC=C1)NC(C)CCCN)OC)OCCCCCC3=CC=CS3
0
COC1=C(C=C2C(=C1)CCN2C(=O)NC3=CC=CC(=C3)C4=CN=CC=C4)C(F)(F)F
0
C[C@@]12[C@@H](C[C@H]3CCCC[C@]3([C@H](O1)OC)OO2)C4=CC=CC=C4
1