smiles
string | label
int64 |
|---|---|
CC(C)CC(C(=O)N[C@@H](CCCN=C(N)N)C(=O)C1=NC2=CC=CC=C2S1)NC(=O)OCC3=CC=CC=C3
| 0
|
CC1=CC(=O)C2=C(C=C(C=C2O1)O)CC(=O)C
| 0
|
COC1=C(C(=C2C(=C1)[C@H]3C=C[C@@](C2=O)(ON3C4=CC=CC=C4)OC)OC(=O)C5=CC=CC=C5)OC
| 0
|
COC1=C(OC2=C(C1=O)C=C(C=C2)N)C3=CC=C(C=C3)C(F)(F)F
| 0
|
CN1CCN(CC1)C(=O)N2C=C(C3=CC=CC=C32)C4=NC(=NC=C4)N
| 0
|
CC(C)(C)C1=CC(=C(C=C1)O)/C=N/NC(=O)C2=CC=C(C=C2)Cl
| 0
|
C1CCC(CC1)C[C@@H]2C=CCOO2
| 0
|
CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)OC(=O)C)OC)OC
| 0
|
CC1(O[C@@H]([C@@H](O1)C(=O)NOCC2=CC=CC=C2)CO)C
| 0
|
CC1=C(C(=NC(=N1)N)N)C2=CC(=CC=C2)Cl
| 0
|
CN1C2=C(C=C(C=C2)I)C=C3C1=NC4=CC=CC=C43
| 0
|
COC1=C(C=CC(=C1)C2=CC(=O)OC3=CC(=C(C=C23)OC)OC)O
| 0
|
CN(C)C1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)OC)OC
| 0
|
CCCCOC1=C(C(=O)C1=O)N[C@@H](CC(C)C)C(=O)NN(CCC2=CC=CC=C2)C(=O)/C=C/S(=O)(=O)C3=CC=CC=C3
| 0
|
C1=CC=C(C=C1)OC2=CC=CC(=C2)CC3=CN=C(N=C3N)N
| 0
|
CC1=C([C@@](SC1=O)(C)CCC(C)CCC=C(C)C)O
| 0
|
CC1=C([C@@](SC1=O)(C)CCC(C)CCCC(C)C)O
| 0
|
COC1=CC(=C(C=C1CCC(=O)C2=CC=C(C=C2)Cl)OC)OC
| 0
|
CC1=C2C(=NC=C1)C3=C(C2=O)C=CC(=C3O)OC
| 0
|
CC(C)N=C(N)/N=C(\N)/NC1=CC=C(C=C1)Cl
| 0
|
COC1=C(C=CC(=C1)[C@H](C2=C[C@@]3(C=C[C@H]4[C@@H]3[C@@H](OC=C4C(=O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC2=O)O)O
| 0
|
CC1=C([C@@](SC1=O)(C)/C=C(\C)/C=C)O
| 0
|
COC1=C(C(=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)C3=CC=CC=C3)OC)OC
| 0
|
CC1=C(SC2=C1C(=NC=N2)SC3=NN=C(N3C)C(F)(F)F)C
| 0
|
C1=CC=C2C3C(C(C(C2=C1)C4=CC=CC=C34)CN)CN
| 0
|
CC1=CC(=CC=C1)SCC2=C(C3=CC=CC=C3C(=O)C2=O)O
| 0
|
CN1CC[C@]2([C@@H]1[C@H]3[C@@H](C=C2)OC(=O)C4=CC5=C(C=C34)OCO5)Cl
| 0
|
CCCNC(=O)C1=C(CSC1=NC2=CC3=CC=CC=C3C=C2)O
| 0
|
C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1[C@H](C[C@H]3OC(=O)C)OC(=O)C(C)C)C)OC(=O)C)C(=C)C(=O)O2
| 0
|
COC1=C(C=C(C=C1)C2=CC(=O)OC3=C2C(=CC(=C3)OC)OC)OC
| 0
|
COC1=C(C=C(C=C1)F)C(=O)/C=C/C2=CC=NC3=CC=CC=C23
| 0
|
COC1=CC(=C(C=C1/C=C/C(=O)C2=CC=C(C=C2)/C=C/C3=CC=C(C=C3)O)OC)OC
| 0
|
CCN(CC)CCCC(C)NC1=NC2=C(C=C(C=C2)Cl)N3C1=CC=C3
| 0
|
C1=CC(=CC=C1C(F)(F)F)S(=O)(=O)N2C=C(C3=C2C=CC(=C3)Br)C4=NC(=NC=C4)N
| 0
|
CCN1C=CC(=NC2=CC=CC(=C2)CCC3=CC=C(C=C3)C(F)(F)F)C(=C1)Cl.C(F)(F)(F)S(=O)(=O)O
| 0
|
CC1=C2C(=C(C=C(C2=NC=C1)NC(C)CCCN)OC)OCC3=CC=C(C=C3)C(F)(F)F
| 0
|
COC1=CC2=C(C=C1)O[C@@]3([C@H](C2)[C@@H](C4=C(O3)C=CC(=C4)OC)/C=C/C5=CC=CC=C5)C6=CC=CC=C6
| 0
|
C1=CC=C2C(=C1)N=C(O2)C3=CC=C(C=C3)NC(=O)C4=CC=C(C=C4)N
| 0
|
C1=CC=C2C(=C1)C=CC(=C2C3=CC4=NC5=CC=CC=C5N=C4C6=CC=CC=C63)O
| 0
|
C1=CC2=C(C=CN=C2C=C1Cl)N3C=C(N=N3)C=O
| 0
|
C1CN(CCN1CCC(=O)N/N=C/C2=CNC3=CC=CC=C32)C4=C5C=CC(=CC5=NC=C4)Cl
| 0
|
C1C(=O)N(CS1)CCCCNC2=C3C=CC(=CC3=NC=C2)Cl
| 0
|
C1[C@@H](C=C[C@]23[C@H]1N(C[C@H]2O)C(C4=CC(=C(C=C34)O)O)O)O
| 0
|
CC(C)(C)NCC(COCC1=CC=CC=C1)O
| 0
|
COC1=CC(=C(C=C1/C=C/C(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)Br)OC)OC
| 0
|
CCN(CC)CC(=O)OC1CC2(CC(C1C(C2)C3=CC=CC=C3)C4=CC=CC=C4)N(C)C
| 0
|
CCN(CC)CC(CN1C=C(C(=O)NC1=O)C)NCC2=CC=C(C=C2)Cl
| 0
|
C1=CC(=C(C=C1Cl)SSSC2=C(C=CC(=C2)Cl)O)O
| 0
|
C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)N=C(N)N.Cl
| 0
|
COC1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)OCC#C
| 0
|
COC1=CN=C(C2=C1C3=CC=CC=C3N2)C=C
| 0
|
COC1=CC(=CC2=C1O[C@H]([C@@H](O2)C3=CC(=C(C(=C3)OC)O)OC)CO)/C=C/CO
| 0
|
COC1=CC(=CC(=C1O)OC)C2=CC(=O)OC3=CC(=C(C=C23)OC)OC
| 0
|
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N3C=C(N=N3)COC4=C(C=C(C=C4)C(=O)/C=C/C5=C(C=C(C=C5)F)F)OC
| 0
|
COC1=C(C=CC(=C1)C(=O)/C=C/C2=C(C=C(C=C2)F)F)OCC#C
| 0
|
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N3C=C(N=N3)COC4=C(C=C(C=C4)C(=O)/C=C/C5=CC=C(C=C5)F)OC
| 0
|
COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O
| 0
|
CCCCNC(=O)C1=C(CSC1=NC2=CC(=C(C=C2)C)C)O
| 0
|
CCCCNC(=O)C1=C(CSC1=NC2=CC3=CC=CC=C3C=C2)O
| 0
|
C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7C[C@@H](C8=CC=CC(=O)[C@@]8([C@H]7CC[C@]6(C(=O)O4)O)C)O)OC[C@H]2C(=O)O3)C
| 0
|
COC1=CC=C(C=C1)C(=O)/C=C/C2=CC(=CC=C2)OCC3=CN(N=N3)CC(CN4C5=C(C=C(C=C5)Cl)C(=O)C4=O)O
| 0
|
CC(=O)C1=C2C(=CC(=N1)C(=O)NCCC3=CC=C(C=C3)OC)C4=CC=CC=C4N2
| 0
|
CC1=C2C(=C(C=C1OC)OC)C(=O)C[C@H](O2)C3=CC=CC=C3
| 0
|
COC1=CC(=C(C=C1C2=CC=C(C=C2)C(=N)N)OC)C3=CC=C(C=C3)C(=N)N
| 0
|
COC1=CC(=CC(=C1)C(=O)/C=C/C2=CC3=CC=CC=C3N=C2)OC
| 0
|
CC1=C(C(=NO1)C)CN2C=C(C3=C2C=CC(=C3)Br)C4=NC(=NC=C4)N
| 0
|
CCOP(=O)(NC(C)C)OC1=CC=CC(=C1)C(F)(F)F
| 0
|
CC1=CC(=O)C(=C(N1C)CN2CCOCC2)O
| 0
|
COC1=CC2=C(C(=C1)OC)C(=O)/C(=C/C3=CC=C(C=C3)N4CCOCC4)/N2
| 0
|
CC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)OC)OC
| 0
|
COC1=CC(=C(C=C1)/C=C/C(=O)C2=CC=CC=C2OCC#C)OC
| 0
|
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)NC3=CC=C(C=C3)Br
| 0
|
COC1=C(C=CC(=C1)C2=CC(=O)OC3=CC(=C(C(=C23)OC)OC)OC)O
| 0
|
COC1=CC(=C(C=C1)/C=C/C2=NC3=CC=CC=C3C=C2)OC
| 0
|
COC1=CC2=C(C(=C1)OC)C(=O)/C(=C/C3=CC=C(C=C3)Cl)/N2
| 0
|
COC1=CC=C(C=C1)C2=C3C=C(C(=CC3=CC(=O)N2N)OCC4=CC=CC=C4)OCC5=CC=CC=C5
| 0
|
CC(CCCN1C(=O)CN(C1(C)C)C(=O)[C@@H](CCSC)N)NC2=C3C(=CC(=C2)OC)C=CC=N3
| 0
|
COC1=C(C=C2C(=C1)CCN2C(=O)NC3=CC(=CC(=C3)C4=CNC=C4)OC(F)(F)F)C(F)(F)F
| 0
|
CC1=CC(=CC=C1)C(=O)NC2=CC(=NC=C2)N(C)C3CCN(CC3)CC(C)C
| 0
|
CCC1=C(C(=O)C=CN1CCCN2C=CN=C2)O
| 0
|
CCC1=C(C(=O)C=CN1CCN(C)C)O
| 0
|
COC1=CC(=C(C=C1)OC)/C=C/C(=O)OCC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=CC=C4O
| 0
|
CC1=CC=C(C=C1)/C=C/[C@H]2[C@H]3CC4=C(C=CC(=C4)OC)O[C@]3(OC5=C2C=C(C=C5)OC)C6=CC=C(C=C6)C
| 0
|
C[C@H](C(=O)N1CC(=O)N(C1(C)C)CCCC(C)NC2=C3C(=CC(=C2)OC)C=CC=N3)N
| 0
|
C1CCN(C1)CC2=CC=C(C=C2)C(C#N)(C3=CC=CC=C3)C4=CC=C(C=C4)Cl
| 0
|
CC(C)C1=CC=C(C=C1)/C=C/C(=O)NCCCC(C)NC2=C3C(=CC(=C2)OC)C=CC=N3
| 0
|
CC(C)C[C@@H](C(=O)N1CC(=O)N(C1(C)C)CCCC(C)NC2=C3C(=CC(=C2)OC)C=CC=N3)N
| 0
|
CN(C)CC1=CN(N=N1)C2=C3C=CC(=CC3=NC=C2)Cl
| 0
|
CN(CC1=CC=CC=C1)CC(CCl)O
| 0
|
CC1=C(C(=O)C=CN1CCN(C)C)O
| 0
|
CN1C2=C(C3=CC=CC=C3C1=O)C4=CC=CC=C4N=C2
| 0
|
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)COC(=O)C4=CC=C(C=C4)O
| 0
|
C1COCCN1CC2=C(C=CC3=C2O/C(=C\C4=CC=CC=C4)/C3=O)O
| 0
|
CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C#N)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C#N)O)O)C(C)C)OC(=O)C)OC(=O)C
| 0
|
CN(CC1=CC=CC=C1)CC2=CC=CC(=C2)CNC=O
| 0
|
CN(C)C1=CC=C(C=C1)C2=CN(N=N2)C3=C4C=CC(=CC4=NC=C3)Cl
| 0
|
CC1=NC2=NC=NN2C(=C1)N(C)C3=CC4=CC=CC=C4C=C3
| 0
|
C1=CC=C2C(=C1)C=CC=C2NC3=NC(=NC4=CC=CC=C43)C(Cl)(Cl)Cl
| 0
|
C1=CC(=CC=C1[C@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O
| 0
|
CC(C)C1=CC=CC=C1[C@H]2C[C@@]3(CCO[C@@H]3OO2)C
| 0
|
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