smiles
string | label
int64 |
|---|---|
CC(C)(CCCN)NC1=CC(=NC2=C1N=C(C=C2)OC)OC
| 1
|
CN(CCCNC1=NC2=C(C=CC(=C2)OC)N3C1=CC=C3)CCCNC4=NC5=C(C=CC(=C5)OC)N6C4=CC=C6
| 1
|
CCO[C@@H]1[C@@H]([C@@]23C=C[C@@]([C@H]4C[C@@H]([C@@H]([C@H]4[C@H]2O1)C)OCC5=CC=C(C=C5)OC)(OO3)C)C
| 1
|
C[C@H]1[C@@H]2[C@H](C[C@@]3(COC(=O)C(=C)[C@@H]3[C@H]2OC1=O)C=C)OC(=O)C(=C)CO
| 1
|
CCN1C=C(C(=NC2=CC=CC(=C2)CCC3=CC=C(C=C3)OC(F)(F)F)C(=C1)Cl)Cl.C(F)(F)(F)S(=O)(=O)O
| 1
|
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCCC(CN=[N+]=[N-])CN4C=CC(=O)NC4=O
| 1
|
C1=CC=C2C(=C1)NC(=N2)NCCCNC(=O)CC3=CC(=CC=C3)Cl
| 1
|
C1=CC=C2C(=C1)C(=C3C=CC(=CC3=N2)N)NC4=CC=C(C=C4)N
| 1
|
COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC(=CC3=NC4=C2C=CC(=C4)N)N
| 1
|
C1=CC(=CC=C1F)S(=O)(=O)NCCCNC2=C3C=CC(=CC3=NC=C2)Cl
| 1
|
COC1=C(C=C2C[C@H]3C4=C(C2=C1)C(=C(C=C4CCN3)O)OC)O
| 1
|
CC1=NN(C(=C1C2CC(=NN2C3=CC=C(C=C3)OC)C4=CC=C(C=C4)F)OC5=CC=CC=C5F)C6=CC=CC=C6
| 1
|
CCCCCCCCCCCCNCCO
| 1
|
COC1=CC=C(C=C1)C2=CC(=O)OC3=C2C(=CC(=C3OC)OC)OC
| 1
|
C[C@@H]1CCC2[C@H]([C@@H](O[C@H]3C24[C@H]1CCC(O3)(OO4)C)OC(CCC(=O)OC)C5=CC=C(C=C5)OC)C
| 1
|
C1=CC2=C3C=CNC4=C3N(C2=CC1=O)C(=O)C=C4
| 1
|
C1=COC(=C1)CCCCCCCCCCCC#CC#CCCCC(=O)O
| 1
|
C1=CC=C(C=C1)C2=NC(=CC(=N2)NCCCN3C=CN=C3)C4=CC(=CN=C4)Br
| 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
|
C1CCN(C1)CCNC(=O)C2=CC(=NC3=C2C=C(C=C3)Cl)NCCN4CCOCC4
| 1
|
CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=C(N=C2)N)C3=CC4=NON=C4C=C3
| 1
|
C[C@H]1CC[C@H]2[C@H](C1)C3=C(C=C(C=C3OC2(C)C)C4=CC5=CC=CC=C5O4)O
| 1
|
C1=CC=C(C=C1)C2C3=C(C4=CC=CC=C4C3=O)NC5=CC=CC=C5S2
| 1
|
C1CC2(CCC1CNC(=O)N)OC3(C4CC5CC(C4)CC3C5)OO2
| 1
|
C1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2
| 1
|
CCO[C@@]12CC[C@@H]3[C@]4(CCCC([C@@H]4CC(=O)[C@]3(C1)OC(=O)C2)(C)C)C
| 1
|
CC1=NC2=C(C(=NN2C(=C1)NC3=CC=NC=C3)C)C4=CC=CC=C4Cl
| 1
|
CC(C)CN(C1=NC(=NC=C1Br)C#N)NC(=O)C2=CN=CC(=C2)C3=CC=C(C=C3)CN4CCN(CC4)C
| 1
|
COC1=CC2=C(C=CN=C2C=C1)C(C3CC4(CCN3CC4)C=C)O.Cl
| 1
|
COC1=C(C=CC(=C1)/C=C\2/C(=O)/C(=C/C3=CC(=C(C=C3)OCCN4CCCCC4)OC)/CC2)OCCN5CCCCC5
| 1
|
CC(=O)CCC(=O)OC1=C(C=CC(=C1)Cl)OC2=C(C=C(C=C2)Cl)Cl
| 1
|
COC1=CC=C(C=C1)CC2(C3=CC=CC=C3C4=NCCN42)O
| 1
|
C1=CC=C(C=C1)CNCC(CN2C3=CC=CC=C3C4=CC=CC=C42)O.Cl
| 1
|
CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)NN(CC3CCCCC3)C4=NC(=NC=C4Br)C#N
| 1
|
C1=CC(=CC(=C1)NC2=NC=NC3=C2C=C(C=C3)NC(=O)NC4=CC(=C(C=C4)Cl)Cl)C(F)(F)F
| 1
|
C1COCCN1C2=CC=C(C=C2)C(=O)/C=C/C3=CC=C(C=C3)Cl
| 1
|
CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC
| 1
|
CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC3=CC(=C(C=C3C2=O)OC)O)O)/C)C
| 1
|
CC(C(=O)N1CCCC1)N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C(C)(C)C
| 1
|
C1=CC=C(C=C1)SC2=C(C=C(C=C2)Cl)N
| 1
|
C1=CC(=CC=C1C(=N)N)NC(=O)CCCCC(=O)NC2=CC=C(C=C2)C(=N)N
| 1
|
CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=C(N=C2)N)C3=CN=C(C=C3)N4CCCC4
| 1
|
COC1=CC2=C(C=C1)C=C(C=C2)C3=CN(N=N3)CCCCCCCC(=O)NO
| 1
|
C1CC2(CCC1CNC(=O)C3=CC=CC=N3)OC4(C5CC6CC(C5)CC4C6)OO2
| 1
|
COC1=C(C=C(C=C1)C(=O)/C=C/C2=CC=NC3=CC=CC=C23)F
| 1
|
CC1=C(C(=O)C=CN1CCCCCCNC2=C3C=CC(=CC3=NC=C2)Cl)OC
| 1
|
C1=CC2=C(C=CN=C2C=C1Cl)NCCCCCN
| 1
|
COC1=CC2=C(C=CN=C2C=C1)[C@@H](C3CC4CCN3CC4C=C)O
| 1
|
COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O
| 1
|
C1CCN(CC1)C23CC(C(C(C2)C4=CC=CC=C4)C(C3)OC(=O)C5=CC6=C(C=C5)OCO6)C7=CC=CC=C7
| 1
|
CCC(/C=C/C1=C(C=C(C=C1)F)F)C2=C(C=C(C=C2)OC)OC
| 1
|
CCOC(=O)C1=CNC2=CC(=C(C=C2C1=O)F)Cl
| 1
|
C[C@H](/C=C(\C)/C=C/C(=O)NO)C(=O)C1=CC=C(C=C1)N(C)C
| 1
|
CCN(CC)CCCCCNC1=C2C=CC(=CC2=NC=C1)Cl
| 1
|
C[N+]1=C2C=CC(=CC2=CC3=C1C4=CC=CC=C4S3)Cl.[I-]
| 1
|
CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl.OP(=O)(O)O
| 1
|
CC(C)N1CCN=C1/N=C(\N)/NC2=CC(=C(C=C2)Cl)Cl
| 1
|
CC(C)(C)N1C(=NN=N1)C(C2=CC(=C(C=C2)Cl)Cl)NCCNC3=C4C=CC(=CC4=NC=C3)Cl
| 1
|
CC1=CC=C(C=C1)S(=O)(=O)O.C1CC1CNCC(=O)NCC2CCC3(CC2)OC4(C5CC6CC(C5)CC4C6)OO3
| 1
|
CC(=O)N1CCC(CC1)N(C2=NC(=NC=C2Br)C#N)NC(=O)C3=CC=C(C=C3)CN4CCN(CC4)C
| 1
|
CCCCC[C@@]1(CC[C@@H](OO1)CC(=O)OC)OC
| 1
|
C1=CC=C(C=C1)CCCC2=C(C(=NC(=N2)N)N)C3=CC=C(C=C3)Cl
| 1
|
CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)(CNC(=O)OCC1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2)N
| 1
|
CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@@H](CC5)CO)C)C)C)C)O
| 1
|
CC1=C2C(=NN=C(C2=NN1C3=CC=C(C=C3)Cl)Cl)C
| 1
|
CC1=CC(=NC2=C1C(=C(C=C2N[C@H](C)CCCN)OC)OC3=CC=CC(=C3)C(F)(F)F)OC
| 1
|
CC(C)(C)C1=NC2=C(C=C(C=C2C=C1)OC)N(C)CCCNC(=O)N[C@@H](CCSC)C(=O)O
| 1
|
CC(C)OC1=NC2=C(C(=C1)NC(C)(C)CCCN)N=CC=C2
| 1
|
CC(C)(C)CN(C1=NC(=NC=C1Br)C#N)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C
| 1
|
CC1(CCCC1N(C2=NC(=NC=C2Br)C#N)NC(=O)C3=CC=C(C=C3)CN4CCN(CC4)C)C
| 1
|
CN(C(=O)CCC(F)P(=O)(O)O)O.N.N
| 1
|
COC1=CC=C(C=C1)CCCC2=C(C(=NC(=N2)N)N)C3=CC(=CC=C3)Cl
| 1
|
CC(C)CN(C1=NC(=NC=C1Br)C#N)N(CCCN2CCN(CC2)C)C(=O)C3=CC=C(C=C3)F
| 1
|
CC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Br)C(=C2)C(=O)NC4=CN=CC=C4
| 1
|
CC(C)(C)N1C(=NN=N1)C(C2=C3C=C(C=CC3=NC=C2)OC)N4CCOCC4
| 1
|
C1CN(CCN1CCCNC2=C3C=CC(=CC3=NC=C2)Cl)CCCNC(=O)C4=CC(=C(C=C4)Cl)[N+](=O)[O-]
| 1
|
CN(C)C1=CC=C(C=C1)C2=CN(N=N2)CCCCCCCCC(=O)NO
| 1
|
CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)NN(C3CCOCC3)C4=NC(=NC=C4Br)C#N
| 1
|
C1N(CCOC1)CCOC2=CC=C(C=C2)C(=O)N3C/C(=C\C4=CC=C(C=C4)[N+](=O)[O-])/C(=O)/C(=C/C5=CC=C(C=C5)[N+](=O)[O-])/C3.Cl
| 1
|
C1CN(CC1NC(=O)C2=CC(=CC=C2)C(F)(F)F)C3=CC=NC4=CC=CC=C43
| 1
|
C[C@@]12CCO[C@@H]1OOC(C2)(C)CC3C4CC5CC(C4)CC3C5
| 1
|
CO/C=C(\C1=CC=CC=C1/C=C/C=C/C2=CC=CC=C2)/C(=O)OC
| 1
|
CC(CCC[NH3+])NC1=C2C(=CC(=C1)OC)C=CC=N2
| 1
|
CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC=N2
| 1
|
C1C(C1C(=O)C2=CC=C(C=C2)NCCO)C3=CC=C(C=C3)Cl
| 1
|
CC(C)[C@@H]1CC[C@]([C@@H]2[C@H]1C3[C@@]4(CCC[C@@](O4)(CC2O3)C)C)(C)OC(=O)C
| 1
|
C\1NC/C(=C\C2=CC=CC=C2)/C(=O)/C1=C/C3=CC=CC=C3
| 1
|
CC1=C(C(=O)C(=C(N1)C)Cl)C2=CC=C(C=C2)C3=CC=C(C=C3)Cl
| 1
|
COC1=CC=C(C=C1)C2=CC(=NC(=N2)N)C3=C(C=C(C=C3)OCC4=CC=CC=C4)O
| 1
|
CC(C)(C)C1=NN(C(=C1)C(=O)N2CCN(CC2)C3=NC=CN=C3C#N)CC4=CC=CC=C4
| 1
|
C1=CC(=CC(=C1)Cl)NC2=CN=CC(=C2)C3=CC=C(C=C3)CO
| 1
|
COC1=CC=CC=C1CNC(=O)CCN2C(=O)C3=C(C=CS3)NC2=O
| 1
|
CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=C(N=C2)N)C3=CC(=C(C=C3)C(F)(F)F)F
| 1
|
C[C@@]12C=C3C(=O)CC(C[C@]3(OC1C4=CC=C(C=C4)[N+](=O)[O-])OO2)C5=CC=CC=C5
| 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
|
CCCCOC1=C(C=C(C2=NC=CC(=C12)CC)NC(C)CCCNC(C)CCCN)OC.Cl
| 1
|
C1=CC2=C(C=CN=C2C=C1Cl)NCCCNC3=NC(=NC=C3)NCCCO
| 1
|
C1/C(=C\C2=CC=C(C=C2)OCCN3C=NC=C3)/C(=O)/C(=C/C4=CC=C(C=C4)OCCN5C=NC=C5)/C1
| 1
|
CC(C)N\1C(=O)C(=O)N/C1=N\C(=NCCCCN2CCCC2)NC3=CC(=C(C=C3)Cl)Cl
| 1
|
CCCCC1(OOC(OO1)(CCCC)CCCC)CCCC
| 1
|
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