smiles
string | label
int64 |
|---|---|
COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCN.Cl
| 1
|
CCCC1(OOC(OO1)(CCC)CCC)CCC
| 1
|
CC1=CC(=C2C=C(C=CC2=N1)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)NC(=O)C4=CC=CC=C4
| 1
|
C1COCCN1C2=NC3=CC=CC=C3C=C2C4CC(=NN4C=O)C5=CC=C(C=C5)Br
| 1
|
CC(=O)C1=C(C=CO1)[C@H]2[C@@]3(CC[C@@H]4[C@]5(C=CC(=O)C([C@@H]5C[C@H]([C@]4([C@@]36[C@H](O6)C(=O)O2)C)OC(=O)C)(C)C)C)C
| 1
|
C1=CC=C(C(=C1)OCC2=CC=C(C=C2)C(=N)N)OCC3=CC=C(C=C3)C(=N)N
| 1
|
C1=CC(=CC2=C1C=CN=C2N)C3=CN4C=CN=C4C=C3
| 1
|
CN(C)CC1=CC=C(C=C1)NC2=C3C=CC(=CC3=NC4=CC=CC=C42)N
| 1
|
CN(C)CC1=CC=C(C=C1)NC2=C3C=CC(=CC3=NC4=C2C=CC(=C4)Cl)Cl
| 1
|
C1CNCCC12OC3(C4CC5CC(C4)CC3C5)OO2.Cl
| 1
|
C1CN(CCN1CCCNC2=C3C=CC(=CC3=NC=C2)Cl)CCCNC(=O)CC4=C(C=CC=C4Cl)Cl
| 1
|
CC1=C2C=COC2=C3C=CC4=C(C3=N1)N=CC=C4
| 1
|
CC(C)C(=O)N/C(=N/C1=NC=CN1C(C)C)/NC2=CC(=C(C=C2)Cl)Cl
| 1
|
CCC(C)C1=CC(=CC(=C1O)C=NCCNC2=C3C=CC(=CC3=NC=C2)Cl)/C=C/C(=O)C4=CC=CS4
| 1
|
CC(C)CN(C1=NC(=NC=C1Br)C#N)N(CCCN2CCN(CC2)C)C(=O)CC3=CC=CC=C3
| 1
|
CCC(C)C1=CC(=CC(=C1O)C=NCCCNC2=C3C=CC(=CC3=NC=C2)Cl)/C=C/C(=O)C4=CC=C(C=C4)Cl
| 1
|
CNC(=O)C1=CC=C(C=C1)NC2=C3C=CC(=CC3=NC4=C2C=CC(=C4)N)N
| 1
|
C1C(NN=C1C2=CC=CC=C2)C3=CN(N=C3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=C(C=C5)Br
| 1
|
C1CC2(CCC1CNC(=O)C3=CC=NC=C3)OC4(C5CC6CC(C5)CC4C6)OO2
| 1
|
CC(C)(C)NCC1=C(C(=CC(=C1)N=C2C=CN(C3=C2C=CC(=C3)Cl)O)C4=CC=C(C=C4)Cl)O
| 1
|
C1CCN(CC1)C2=CC(=NC3=CC=CC=C32)C4=CC=CC=N4
| 1
|
CCCCCCCCCCCCCC(=O)OC1C[C@]2(CCC3(O2)C=CC(=O)C=C3)O[C@@]4(C1)CCC5(O4)C=CC(=O)C=C5
| 1
|
CCN1CCN(CC1)C2=NC(=CC(=N2)NCCCNC3=C4C=CC(=CC4=NC=C3)Cl)C
| 1
|
CC1=CC=C(C=C1)C2CC3(CCNC2C(C3)C4=CC=C(C=C4)C)N(C)C
| 1
|
C1CN(CCN1CC2=C(C=CC(=C2O)/C=N/NC(=O)N)O)C3=C4C=CC(=CC4=NC=C3)Cl
| 1
|
C1CC2(CCC1CCO)OC3(C4CC5CC(C4)CC3C5)OO2
| 1
|
CCCC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)C(C)C
| 1
|
C1=CC(=CC=C1COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl
| 1
|
CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)NN(CC3=CC=CO3)C4=NC(=NC=C4Br)C#N
| 1
|
C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl
| 1
|
COC(=O)CCCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl
| 1
|
C1C(N(N=C1C2=CC=C(C=C2)O)C(=O)C3=CN=CC=C3)C4=CC=CC=C4Br
| 1
|
COC1=C(C=C(C=C1)CC2(C3=CC=CC=C3C4=NCCCN42)O)OC
| 1
|
C1CC2(CCC1CNC3=CC=C(C=C3)S(=O)(=O)N)OC4(C5CC6CC(C5)CC4C6)OO2
| 1
|
CC(CCCNCCNCCNCCCC(C)NC1=C2C(=CC(=C1)OC)C=CC=N2)NC3=C4C(=CC(=C3)OC)C=CC=N4.Cl.Cl
| 1
|
C1CSC(N(C1=O)CCCNC2=C3C=CC(=CC3=NC=C2)Cl)C4=CC=C(C=C4)Cl
| 1
|
CC1=C(C(=O)C(=C(N1)C)Cl)C2=CC=C(C=C2)OC3=CC=C(C=C3)Cl
| 1
|
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2CCN(CC2)CC3=CC=C(C=C3)N)O
| 1
|
CC(C)(C)NC(=O)N1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2
| 1
|
CC1=CC(=NC(=N1)Cl)NCCCCCCNC2=C3C=CC(=CC3=NC=C2)Cl
| 1
|
CC(C)CN(C1=NC(=NC=C1Br)C#N)NC(=O)CC2=CC=C(C=C2)CN3CCN(CC3)C
| 1
|
C1=CC=C2C(=C1)C(=C(N2CCNC3=C4C=CC(=CC4=NC=C3)Cl)O)N=NC(=S)N
| 1
|
C[C@H]1CC2=C(C=CC(=C2C(=O)O1)O)C(=O)O
| 1
|
C1CCC2(C1)CC3(CCC(CC3)C4=CC=CC=C4)OO2
| 1
|
CC1=C(C=C(C=C1)NC(=O)NC2=CC3=C(C=C(N=C3C=C2)C)NC(=O)CN4CCCCC4)Cl
| 1
|
C1COCCN1C2=NC3=CC=CC=C3C=C2C4CC(=NN4C(=S)N)C5=CC=C(C=C5)Br
| 1
|
CCOC(=O)NCC1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2
| 1
|
CC(C)C[C@@H](C(=O)N[C@@H](CCC1=CC=CC=C1)/C=C/S(=O)(=O)C2=CC=CC=C2)NC(=O)N3CCOCC3
| 1
|
CC1=CC=C(O1)C(=O)/C=C/C2=CC=C(C=C2)C(=O)NC(C)CNC3=C4C=CC(=CC4=NC=C3)Cl
| 1
|
C1C2=C(C=CC(=C2)N=C(N)N)C3=C1C=C(C=C3)N=C(N)N
| 1
|
C1CC2(CCC1CNC(=O)C3=NC(=NN3)N)OC4(C5CC6CC(C5)CC4C6)OO2
| 1
|
COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC(=C(C=C2)O)CN3CCN(CC3)C4=C5C=CC(=CC5=NC=C4)Cl)OC
| 1
|
CC1=CC(=NC2=C1C(=C(C=C2NC(C)CCCN)OC)C3=CC(=CC=C3)C(F)(F)F)OC.C(CC(=O)O)C(=O)O
| 1
|
CCCC(=O)O[C@@H]1[C@H](C=C2CCN3[C@H]2[C@@H]1C4=CC5=C(C=C4C3)OCO5)O
| 1
|
C1=CC(=CC(=C1)Cl)NC2=NC=NC3=C2C=C(C=C3)NC(=S)NC4=CC(=CC=C4)Cl
| 1
|
CC(C)OC1=CC=C(C=C1)/C=N/NC(=O)CCN2CCN(CC2)C3=C4C=CC(=CC4=NC=C3)Cl
| 1
|
C[C@@H]1[C@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC(=C(C=C3)OC)OC)OC)OC)C
| 1
|
C1=CC(=CC=C1NC2=NC(=NC=C2)NCCCCNC3=C4C=CC(=CC4=NC=C3)Cl)Cl
| 1
|
COC1=CC(=CC(=C1)NC2=NC(=NC=C2)NCCCCNC3=C4C=CC(=CC4=NC=C3)Cl)OC
| 1
|
CC(C)(C)N1C(=NN=N1)C(C2=CC=C(C=C2)OC)NCCNC3=C4C=CC(=CC4=NC=C3)Cl
| 1
|
CC(C)(CN)CNC(=O)CC1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2.CS(=O)(=O)O
| 1
|
CCN(CC)CC1=C(C=CC(=C1O)/C=N/NC(=O)NCCNC2=C3C=CC(=CC3=NC=C2)Cl)O
| 1
|
COC1=CC2=C(C=C1)N=C3CCCCC3=C2NCCCCCCCCCNC4=C5CCCCC5=NC6=C4C=C(C=C6)OC
| 1
|
CCC(/C=C/C1=C(C(=C(C=C1)OC)OC)OC)C2=CC(=CC=C2)F
| 1
|
CC1=CC(=NC(=N1)NCCNC2=C3C=CC(=CC3=NC=C2)Cl)Cl
| 1
|
CCC(CC)C(=O)N/C(=N/C1=NC=CN1C(C)C)/NC2=CC(=C(C=C2)Cl)Cl
| 1
|
CN1CCN(CC1)C2=NC=CC(=N2)NCCCNC3=C4C=CC(=CC4=NC=C3)Cl
| 1
|
C1=CC=C(C=C1)C2=NC(=CC(=N2)NCCCN3C=CN=C3)C4=CC=NC=C4
| 1
|
COC1=C2C(=C3C=CC=CC3=C2N=NC(=N)N)C4=C(N1)C=CC(=C4)Cl.Cl
| 1
|
C[C@H]([C@H](C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)C3=CC=CC=C3)OC
| 1
|
C[C@H]1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2([C@@H](/C=C/[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]4CC5=CC=CC=C5)C)C
| 1
|
CCCN1CCN(CC1)C2=CC=C(C=C2)C(=O)NN(CC(C)C)C3=NC(=NC=C3Br)C#N
| 1
|
CCC(/C=C/C1=C(C=C(C=C1)OC)OC)C2=C(C=C(C=C2)Cl)Cl
| 1
|
C[N+]1=C2C=CC(=CC2=CC3=C1C4=CC=CC=C4S3)OC.[I-]
| 1
|
C[C@@]12CCC3C(=C)[C@]1(CC(=O)O[C@H]2C4=COC=C4)O[C@@H]5[C@]3([C@H](C(C(=O)C5)(C)C)CC(=O)OC)C
| 1
|
C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@@](O3)(O4)C)O)C
| 1
|
C1=CC2=C(C(=C1)F)N=C(N2)NCCCNC(=O)C3=CC(=CC(=C3)Cl)Cl
| 1
|
C1CN(CCC12OC3(C4CC5CC(C4)CC3C5)OO2)C(=O)N
| 1
|
CN(C)C12CC(C(C(C1)C3=CC=CC=C3)C(C2)OC(=O)C4=CC5=C(C=C4)OCO5)C6=CC=CC=C6
| 1
|
C[C@H]1C[C@@H](C2=C(CC[C@H]3[C@H]2[C@@H]1CC[C@]3(C)C#N)C)C=C(C)C
| 1
|
CCC1=CC=C(C=C1)C(=O)/C=C/C2=CC(=C(C=C2)CN3CCCCC3)O
| 1
|
CCN1CCN(CC1)CC(=O)NC2=C3C=C(C=CC3=NC(=C2)C)NC(=O)NC4=CC(=C(C=C4)C)Cl
| 1
|
CC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)CN2CCN(CC2)C3=C4C=CC(=CC4=NC=C3)Cl
| 1
|
CC1=CC=CC=C1C2CC(=NN2C(=O)C3=CN=CC=C3)C4=CC=C(C=C4)O
| 1
|
C1=CC(=CC=C1C(=O)N)NC2=C3C=CC(=CC3=NC4=C2C=CC(=C4)N=[N+]=[N-])N=[N+]=[N-]
| 1
|
CCCN1CCN(CC1)CC2=CC=C(C=C2)CC(=O)NN(CC(C)C)C3=NC(=NC=C3Br)C#N
| 1
|
C(CN(C=O)O)CP(=O)(O)O
| 1
|
CCC/C=C/C1=CC2=C(O1)C=C(C(=C2C=O)O)CC=C(C)C
| 1
|
C1CCN(CC1)C2=NC(=NC(=N2)NCCNC3=C4C=CC(=CC4=NC=C3)Cl)NCCCN5CCOCC5
| 1
|
C1=CC(=CC=C1C2=CC(=CC(=C2)O)NC3=C4C=CC(=CC4=NC=C3)Cl)C(F)(F)F
| 1
|
CC(CCCNC(=O)[C@@H](CCCN)NC(=O)[C@@H](CCCN)N)NC1=C2C(=CC(=C1)OC)C=CC(=N2)C(C)(C)C
| 1
|
CC(=O)[C@@H]1CC[C@@]2([C@H](CCC(=C)[C@H]2[C@@H]1OC(=O)/C=C/C(C)(C)O)O)C
| 1
|
CCOC(=O)/C=C/1\CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2(C1)O)(C)C)C
| 1
|
CC1=CC2=C(C=C1)N=C(N=C2OC)N=C(N)N
| 1
|
C1CN(C2=C1C=CC(=C2)CO)C(=O)NC3=CC(=CC(=C3)C4=CN=CC=C4)OC(F)(F)F
| 1
|
CCC(C)C1=CC(=CC(=C1O)C=NCCNC2=C3C=CC(=CC3=NC=C2)Cl)/C=C/C(=O)C4=CC=CO4
| 1
|
CCN(CC)C(C1=CC(=CC=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)C4=NNN=N4
| 1
|
C1=CC2=C(C=CN=C2C=C1Cl)NCCCCNC3=NC(=NC=C3)NCCCO
| 1
|
CCCCCC(C)NCC1=COC(=N1)C2=CC=C(C=C2)Br
| 1
|
C1CC[C@@]23C=C4C(=O)OC(C[C@]4(OC2C1)OO3)C5=CC=C(C=C5)F
| 1
|
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