smiles
string
label
int64
CCN(CCOC1=CC=C(C=C1)C(=O)N2C/C(=C\C3=CC=C(C=C3)[N+](=O)[O-])/C(=O)/C(=C/C4=CC=C(C=C4)[N+](=O)[O-])/C2)CC.Cl
1
C1=CC(=CC(=C1)C(=O)NC2=CC=C(C=C2)C(=N)N)C(=O)NC3=CC=C(C=C3)C(=N)N
1
C1=CC2=C(C(=C1)Cl)NC(=C2C=NCCNC3=C4C=CC(=CC4=NC=C3)Cl)O
1
C1=CC=C(C=C1)NC(=S)NCCNC2=C3C=CC(=CC3=NC=C2)Cl
1
CC1CCCN(C1)C(=O)C(C)NC2=C(C=CC(=C2)Cl)N3CCOCC3
1
COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N
1
CC1=CC=C(C=C1)C2=NN(C=C2/C=N/N=C/3\N(C(=O)CS3)C4=CC=CC=C4)C5=CC=C(C=C5)Br
1
C1=CC(=C(C=C1C(CCN(C=O)O)P(=O)(O)O)Cl)Cl
1
C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)COC5=O)O)(CC[C@H](C2(C)C)O)C
1
C[C@@](C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C.C(=C/C(=O)O)\C(=O)O
1
CC(C)N=C(C1=CC2=C(C=C1)OC(=C2)CC3=CC4=C(O3)C=CC(=C4)C(=NC(C)C)N)N
1
CCC(COC1=NC(=NC(=C1)N)N)NC2=C3C=CC(=CC3=NC=C2)Cl
1
C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H](C(=O)[C@@H]([C@@H]4CC(=O)O3)C)OC(=O)/C=C/C5=CC=C(C=C5)O)C)C)O
1
CN(C)C12CCN(C(C(C1)C3=CC=C(C=C3)Cl)C(C2)C4=CC=C(C=C4)Cl)CCN
1
CCCCCCCCCCCCC[C@@H]1C[C@@H](C[C@@]2(O1)CCC3(O2)C=CC(=O)C=C3)O
1
C1CCC(CC1)N=C(C2=CC=CC=C2C3=CC=CC=C3)NO
1
C1CC2(CCC1CCN3C=CN=C3)OC4(C5CC6CC(C5)CC4C6)OO2
1
C1=CC(=CC=C1NC2=C3C=CC(=CC3=NC4=C2C=CC(=C4)N)N)S(=O)(=O)N
1
CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)C
1
CC(C)[C@@H]1CC[C@]([C@@H]2[C@H]1C3[C@@]4(CCC[C@@](O4)(CC2O3)C)C)(C)O
1
COC1=CC=CC(=C1)NC2=NC=NC3=C2C=C(C=C3)NC(=S)NC4=CC=C(C=C4)Br
1
C1CN(CCC12OC3(C4CC5CC(C4)CC3C5)OO2)C(=O)NC6=CC=C(C=C6)Cl
1
C=CCN1C(=O)C(=O)N(C1=S)CCNC2=C3C=CC(=CC3=NC=C2)Cl
1
CCOC(=O)C1=C(CSC1=NC2=CC=C(C=C2)C(F)(F)F)O
1
CCOC(=O)C1=C(OCC1=O)NC2=CC=C(C=C2)S(F)(F)(F)(F)F
1
C1=CC2=C(C=CN=C2C=C1Cl)NCCN
1
C1=C([C@H]([C@H]([C@@H]1N2C=NC3=C(N=CN=C32)N)O)O)CO
1
CCC(/C=C/C1=CC=CC=C1F)C2=CC(=CC(=C2)OC)OC
1
CCC/C(=N\N=C(\CC(C1=CC=CC2=CC=CC=C21)O)/N)/C3=CC=CC=C3
1
C1=CC(=CC=C1NC2=NC(=NC=C2)NCCCNC3=C4C=CC(=CC4=NC=C3)Cl)F
1
C[C@@]12CC[C@H]3CCC[C@H]([C@]3([C@H](O1)OC)OO2)CCOCC4=CC=CC=N4
1
C1CN(CCC12OC3(C4CC5CC(C4)CC3C5)OO2)C(=O)CO
1
CCCNC(=S)NCCCNC1=C2C=CC(=CC2=NC=C1)Cl
1
C1=CC=C(C(=C1)NC(=S)NCCCNC2=C3C=CC(=CC3=NC=C2)Cl)Cl
1
COC1=C(C=C(C=C1)[C@@H]2C3=C(C[C@H]4N2C(=O)CN(C4=O)[C@@H]5CCN(C5)CC6=CC=CC=C6)C7=CC=CC=C7N3)OC
1
C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24C1CC[C@@](O3)(OO4)C)CCCCC(=O)O)C
1
CCCCCC(C)NCC1=COC(=N1)C2=CC=C(C=C2)CCCC
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)C
1
C[C@H]1[C@@H]2CC[C@@]3([C@H](CCC(=C)[C@H]3[C@@H]2OC1=O)O)C
1
CC1=CC(=C2C=C(C=CC2=N1)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)NC(=O)CN4CCN(CC4)C
1
CCC1=C[N+]2=C(C=C1CCO)C3=C(C=C2)C4=CC=CC=C4N3
1
CN1CCN(CC1)CCNC2=C3C(=C4C=CC=CC4=C3N=O)C5=C(N2)C=CC(=C5)Cl
1
CC(C)CN(CCCN1CCN(CC1)CCCNC2=C3C=CC(=CC3=NC=C2)Cl)C(=O)C(C(=O)NO)N
1
COC1=C(C(=C(C=C1)/C=C/C(=O)/C=C/C2=CC(=C(C=C2)OCC#C)OC)OC)OC
1
C[N+]1=C2C3=CC=CC=C3OC2=CC4=CC=CC=C41.[I-]
1
CC1=CC(=O)C(=C(N1)C)C2=CC=C(C=C2)OC3=CC=C(C=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[C@H](C)C(=O)OC)C
1
CC(=O)N1C(CC(=N1)C2=CC=C(C=C2)Br)C3=CC4=CC=CC=C4N=C3N5CCOCC5
1
C1CN(CCN1CCCNC2=C3C=CC(=CC3=NC=C2)Cl)CCCNC(=O)CCCCC4=CC=CC=C4
1
C[C@@H]1CC[C@H]2C(=C3CC3)C(=O)O[C@H]4[C@@]25[C@H]1CC[C@](O4)(OO5)C
1
C1C(=NN(C1(C(F)(F)F)O)C2=C3C=CC(=CC3=NC=C2)Cl)C4=CC=C(C=C4)Cl
1
C[C@@]1([C@H](CC(=O)O1)O)C[C@@](C)(CCCCCCCCCC2=CC=C(C=C2)O)O
1
CC(C)(C)C1=NC2=C(C=C(C=C2C=C1)OC)N(C)CCCNC(=O)N[C@@H](C3=CC=CC=C3)C(=O)O
1
CC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)[N+](=O)[O-])/C=N/N=C/4\N(C(=O)CS4)C5=CC=CC=C5
1
CN1CCN(CC1)C(=O)NCC2CCC3(CC2)OC4(C5CC6CC(C5)CC4C6)OO3
1
C1=CC=C(C=C1)NC2=NC(=NC(=N2)NCCNC3=CN=C4C=C(C=CC4=C3)Cl)NC5=CC=CC=C5
1
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NN(C(=C3)C(F)(F)F)C4=C5C=CC(=CC5=NC=C4)Cl
1
C1=CC(=CC(=C1)Cl)C2OOC(OO2)C3=CC(=CC=C3)Cl
1
CCC[C@H](C1=C(C(=C(Br)Br)OC1=O)Br)OC(=O)C
1
CC(C)(C)C(=O)OCOP(=O)(COCC(=O)N(C)O)OCOC(=O)C(C)(C)C
1
C[C@H](CC(=O)O[C@H]1[C@H](C=C2CCN3[C@H]2[C@@H]1C4=CC5=C(C=C4C3)OCO5)O)O
1
CCCCCCCCCCCCNC(CC)CO
1
C1CN(CCC12OC3(C4CC5CC(C4)CC3C5)OO2)S(=O)(=O)C6=CC=CC=C6
1
C1=CC=C2C(=C1)C(=NC(=N2)NC3=CC(=C(C=C3)Cl)Cl)NCCO
1
C/C/1=C\CC/C(=C/[C@@H]2[C@H](CC[C@@](O2)([C@H](CC1)O)C)[C@]3(CO3)C)/C
1
COC1=CN=CC(=C1)C2=CN=CC(=N2)N3CCN(CC3)C4=CC=NC=C4
1
CC1=CC=C(C=C1)NC2=NC(=NC=C2)NCCCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
COC1=C(C=CC2=C3C=CC4=CC5=C(C=C4C3=NC=C21)OCO5)O
1
C1=CC=C(C=C1)OCCCOCCC2=C(C(=NC(=N2)N)N)C3=CC(=CC=C3)Cl
1
CCCCN1CC2=CC(=C(C=C2C3=CC=CC(=C31)C=C)OC(=O)C)OC(=O)C
1
C1CN(CCN1C2=C3C=CC(=CC3=NC=C2)Cl)C4=NC(=NC=C4)NC5=CC=C(C=C5)Cl
1
CN(C)CCNC1=NC(=NC(=N1)NCCCNC2=C3C=CC(=CC3=NC=C2)Cl)N4CCCCC4
1
C1=CC(=CC(=C1)F)CNCC2=C3C(=C(C=C2O)O)C(=O)C(=C(O3)C4=CC(=C(C=C4)O)O)O
1
C1=CC=C2C(=C1)C(=CC=N2)/C=C\C(=O)C3=C(C=CC(=C3)Cl)Cl
1
CC1=C(C(=O)C(=C(N1)C)Br)C2=CC=C(C=C2)OC3=CC=C(C=C3)F
1
C1CN(CCN1CCCNC2=C3C=CC(=CC3=NC=C2)Cl)CCCNC(=O)C4=CC=CC=C4C(=O)C5=CC=CC=C5
1
C1CCN2CCC[C@H]([C@H]2C1)CN=C3C=C4C(=NC5=CC=CC=C5N4C6=CC=CC=C6)C=C3NC7=CC=CC=C7
1
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=C(C=CC(=C2)O)O
1
C1=CC(=CC(=C1)C(=O)N(CCC(C2=CC(=C(C=C2)Cl)Cl)P(=O)(O)O)O)CN3C=NC=N3
1
CC1=CC(=NC(=N1)NC2=CC=C(C=C2)OC)N3CCN(CC3)C4=C5C=CC(=CC5=NC=C4)Cl
1
C1=CC(=CC=C1C2=CC=NC=C2)C3=CN(N=N3)CCCCCCC(=O)NO
1
CC1=CC=C(C=C1)S(=O)(=O)NCCCCNC2=C3C=CC(=CC3=NC=C2)Cl
1
CC1=CC=C(C=C1)C(CCC(=O)N(C)O)P(=O)(O)O
1
C1=CC2=C(C=CN=C2C=C1Cl)NCCCNC3=CC(=NC(=N3)Cl)Cl
1
C1=CC2=NN=C(N2C=C1)C3=NC(=NC=C3)NC4=CC=C(C=C4)CCO
1
C[C@]1(CC[C@@H]2CC[C@@]3(OC[C@@]2(C1)OO3)C)C4=CC=CC=C4
1
CC1=CC(=NC(=N1)NCCCCCO)NCCNC2=C3C=CC(=CC3=NC=C2)Cl
1
CC(C)CN(C1=NC(=NC=C1Br)C#N)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C
1
CC(C(=O)NC1=C(C=CC(=C1)C(F)(F)F)N2C=NC=N2)OC3=CC=CC=C3
1
C1CN(CCN1CCCNC2=C3C=CC(=CC3=NC=C2)Cl)CCCNC(=O)CCCC4=CNC5=CC=CC=C54
1
C1=CC=C(C=C1)N=C2N(C(=O)C(=O)S2)CCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
C1=CC(=C(C=C1C(CCC(=O)NO)P(=O)(O)O)F)F
1
CC(C)(CNC(=O)C(=O)NCC1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2)N.CS(=O)(=O)O
1
CC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)[N+](=O)[O-])/C=N/NC(=S)NC4=CC=CC=C4
1
C1CCN(C1)CC2=CC=C(C=C2)C(CN3C=CN=C3)(C4=CC=CC=C4)C5=CC=C(C=C5)Cl
1
C1CN(CCN1CCC(=O)N/N=C/C2=CC=CC=C2Cl)C3=C4C=CC(=CC4=NC=C3)Cl
1
CC1=CC2=C(C=C1)N(C(=C2N=NC(=S)N)O)CCNC3=C4C=CC(=CC4=NC=C3)Cl
1
C1CCC(CC1)NC2=NC(=NC(=N2)NCCCCNC3=CN=C4C=C(C=CC4=C3)Cl)N5CCCCC5
1
CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)NN(CC3CC=CC3)C4=NC(=NC=C4Br)C#N
1
CCCCNC(=O)C(=O)NCCNC1=C2C=CC(=CC2=NC=C1)Cl
1