smiles
string | label
int64 |
|---|---|
CCCCOC1=C(C(=O)C1=O)NC2=CC=C(C=C2)N3CCCCC3
| 0
|
C1[C@@H](O[C@@](O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)CSC4=CC=CC=C4N.Cl
| 0
|
CN1CCC2=C([C@@H]1C[C@H]3C[C@H]4[C@@]5(CCN4C[C@H]3C=C)CNC6=C5C=CC(=C6)O)NC7=CC=CC=C27
| 0
|
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)COS(=O)(=O)C
| 0
|
C[C@@H]1CC(=O)C=C([C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC
| 0
|
COC1=CC=C(C=C1)C(N)P(=O)(O)O
| 0
|
CC(C)(C)C1=NN(C(=C1)C(=O)NC2=CC=NC=C2)CC3=CC=CC=C3
| 0
|
CC1=CC(=C(C(=C1)S(=O)(=O)C2=CC=C(C=C2)N)O)O
| 0
|
CCCCCCCC1=CC(=CC(=C1)OC(=O)C2=C(C=C(C=C2O)O)CCCCCCC)O
| 0
|
CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@@H](CN2C(C4=CC5=C(C=C34)OCO5)OC)O
| 0
|
CN1CC[C@]2([C@@H]1[C@H]3[C@@H]([C@H](C2)O)OC(=O)C4=CC5=C(C=C34)OCO5)Br
| 0
|
CC1=CC2=C(C=C1)N(C3=NC4=CC=CC=C4C3=C2)C
| 0
|
COC1=CC(=CC(=C1)NC2=NC(=NC(=N2)NCCCCNC3=CN=C4C=C(C=CC4=C3)Cl)N5CCOCC5)OC
| 0
|
CC1(OC(=O)C(=CNC2=CC3=C(C=C2)OCO3)C(=O)O1)C
| 0
|
C1=CC=NC(=C1)NCC(P(=O)(O)O)P(=O)(O)O
| 0
|
CCCCN1CNC(=NC1)NC2=NC3=CC=CC=C3C(=N2)C
| 0
|
C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCNC/C=C/C3=CC=C(C=C3)Br
| 0
|
CCN1C=CC(=NC2=CC=CC(=C2)CCC3=CC=C(C=C3)OC(F)(F)F)C4=C1C=C(C=C4)Cl
| 0
|
CC(=O)O[C@@H]1[C@H](CN[C@@H]1CC2=CC=C(C=C2)OC)O
| 0
|
COC1=C(C(=C(C=C1)C(=O)/C=C/C2=CC=CC=C2OCC#C)OC)OC
| 0
|
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C[C@H]([C@H](CC4=CC=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)[N+](=O)[O-])O
| 0
|
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=CC=C3C
| 0
|
COC1=C(C(=C(C=C1)C(=O)/C=C/C2=C(C=C(C=C2)Cl)Cl)OC)OC
| 0
|
CC(CC1=CC(=C(C(=C1)OC)O)OC)C2(C=C3C(=CC2=O)OCO3)CC=C
| 0
|
CC(=O)NC1=CC(=C(C=C1)O)C(=O)/C=C/C2=CC=CC=C2
| 0
|
CC1=CC2=NC(=C(C=C2C=C1)/C=C/C(=O)C3=CC=CC=N3)Cl
| 0
|
C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
| 0
|
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)Cl
| 0
|
C1=CC=C(C=C1)COC2=CC=CC(=C2)CC3=CN=C(N=C3N)N
| 0
|
C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=CC(=O)[C@H]5O)OCO4
| 0
|
C[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(C)(C)O
| 0
|
COC1=C(C=CC(=C1)C2N(C(=O)CS2)CCCCNC3=C4C=CC(=CC4=NC=C3)Cl)O
| 0
|
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)OC3=CC=CC(=C3)C(F)(F)F
| 0
|
C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H]5[C@@H]3N(C=C([C@H]5O)[C@H]\6C[C@H]7C8=C(CCN7C/C6=C/C)C9=CC=CC=C9N8)C1=CC=CC=C41
| 0
|
C1=CC(=CC=C1C#N)S(=O)(=O)N2C=C(C3=C2C=CC(=C3)Br)C4=NC(=NC=C4)N
| 0
|
CN(C)CCN1CCN(CC1)C(C2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)Cl)C(=O)C4=CC=CC=C4
| 0
|
CCOP(=O)(CC(=O)NCC1C(CC(O1)N2C=CC(=O)NC2=O)O)OCC
| 0
|
C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)[C@H]4[C@@H](OC5=C(C4=O)C=CC(=C5)O)C6=CC=C(C=C6)O)O
| 0
|
COC1=C(C(=C2C(=CC(=O)OC2=C1)C3=CC(=C(C=C3)O)O)OC)OC
| 0
|
C[N+]1=CC=CC2=C1C3=CC=CC=C3N2.C(F)(F)(F)S(=O)(=O)[O-]
| 0
|
C1=CC=C(C=C1)C2=C([N+](=O)C3=CC=CC=C3N2[O-])C#N
| 0
|
COC1=C(C=C(C=C1)C(=O)/C=C/C2=CC3=CC=CC=C3C=C2)OC
| 0
|
C1=CC=C(C=C1)N=CC2=C(NC3=CC=CC=C32)O
| 0
|
C1=CC2=C(C=CN=C2C=C1Cl)N3C=C(N=N3)CCCO
| 0
|
CCCCOC1=C(C(=O)C1=O)NCCCC(C)NC2=C3C(=CC(=C2)OC)C=CC=N3
| 0
|
CCC1=C(C(=O)C=CN1CCN2CCCCC2)O
| 0
|
CC(C)C[C@@H](C(=O)NNC(=O)/C=C/S(=O)(=O)C)NC1=C(C(=O)C1=O)OC
| 0
|
CCOC(=O)/C=C/C(=O)N[C@@H](CCC(=O)N)C(=O)OC(C)(C)C
| 0
|
CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2CC[C@]3([C@H]([C@]2(C)CCC4=CCOC4=O)CC(=O)C=C3C)C
| 0
|
C1COCCN1CCNC2=C3C(=C4C=CC=CC4=C3N=O)C5=C(N2)C=C(C=C5)Cl
| 0
|
C1=CC(=CC(=C1)Cl)C2=CN=C(N=C2N)N
| 0
|
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3([C@H](C[C@H]5C4=CCC6=CC(=O)[C@H](C[C@]56C)O)O)C)C)OC1
| 0
|
CC(C)OC1=C(C=C(C=C1)/C=N/NC(=O)CCN2CCN(CC2)C3=C4C=CC(=CC4=NC=C3)Cl)OC
| 0
|
CC1=C(C(=CC=C1)C)CCCCCOC2=C(C=C(C3=NC=CC(=C23)C)NC(C)CCCN)OC
| 0
|
COC1=C(C=C(C=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)OC)OC)OC
| 0
|
CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
| 0
|
C1=CC2=C(C=C1[N+](=O)[O-])C(=O)C=CN2
| 0
|
CC1=CC(=C(C=C1)O)/C=N/NC(=O)C2=CC=C(C=C2)C(C)(C)C
| 0
|
C1=CC=C2C(=C1)C3=NC4=CC=CC=C4C(=C3N2)C(=O)C5=C6C(=NC7=CC=CC=C75)C8=CC=CC=C8N6
| 0
|
CC(=O)C1=C2C(=CC(=N1)C(=O)NCCC3=CNC4=CC=CC=C43)C5=CC=CC=C5N2
| 0
|
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)CO
| 0
|
C1CC(C1)[C@H]2[C@H]3[C@H](O3)[C@H](OO2)C4CCC4
| 0
|
C1=CC=C2C(=C1)C3=C(N2)C=C(C=N3)C4=CC=CC=N4
| 0
|
CC(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)C1=CC=C(C=C1)/C=C\2/C(=O)C3=CC=CC=C3O2
| 0
|
C[C@@H](CO)NC1=NN2C(=NC=C2C3=CC=C(C=C3)C#N)C=C1
| 0
|
CN(CC1=CC=CC=C1)CC(CNCC2=CC=CC=C2)O
| 0
|
C1=CC=C2C=C(C=CC2=C1)OC3=NC(=NC4=CC=CC=C43)C(Cl)(Cl)Cl
| 0
|
CCOC1=NN=C(C2=C(N(N=C21)C3=CC(=CC=C3)OC)C)C
| 0
|
CC1=NC=CC2=C1NC3=CC=CC=C23
| 0
|
CC1=CC2=NC(=C(C=C2C=C1)/C=C(\C)/C(=O)C3=CC(=CC=C3)Cl)Cl
| 0
|
CC1=CC(=O)C[C@@H]2[C@@]1(CC[C@H]([C@@]2(C)CCC3=CCOC3=O)COC(=O)C)C
| 0
|
C=CCN1C=C(C(=O)C2=C1C=C(C=C2)Cl)Br
| 0
|
CC1=CC2=C3C(=CC=C2)OC(=CC3=N1)C
| 0
|
C1CCC(C1)NC(=O)C2=CC=C(S2)N3C=NC4=CC=CC=C43
| 0
|
C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)Cl)NC(CC3=CNC4=CC=CC=C43)C(=O)N.Cl
| 0
|
C=C[C@@H]1C[C@H]2C3=C(C[C@@H](N2C(=O)C1)COCC4=CC=CC=C4)C5=CC=CC=C5N3CC6=CC=CC=C6
| 0
|
C1N(CSC(=S)N1CCCCCCN2CN(CSC2=S)C(CC(=O)N)C(=O)O)C(CC(=O)N)C(=O)O
| 0
|
CCN1C=CC(=NC2=CC=CC=C2CCC3=CC=CC=C3)C(=C1)Cl.C(F)(F)(F)S(=O)(=O)O
| 0
|
CC1=CC2=CC(=C(N=C2C=C1)Cl)/C=C/C(=O)C3=CC=CC=N3
| 0
|
CCCCCCOC1=C(C=C(C2=NC=CC(=C12)C)NC(C)CCCN)OC
| 0
|
COC1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)Cl
| 0
|
C1=CC2=C(C=CN=C2C=C1Cl)NCCN3C(=CN=N3)CN4C5=C(C=C(C=C5)Br)C(=O)C4=O
| 0
|
C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)C(F)(F)F
| 0
|
CC1=CC=C(C=C1)N2[C@@H]([C@@H](C2=O)N=[N+]=[N-])/C=C/C3=CC=CC=C3
| 0
|
C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)O[C@@H]5[C@@H]([C@@H]6CC[C@H]([C@H]7[C@]68[C@H](O5)O[C@@](CC7)(OO8)C)C)C)C
| 0
|
C1C(CC(=O)C2=C1NC3=C(S2)C=C(C=C3)F)C4=CC=C(C=C4)Cl
| 0
|
CC(=O)OCC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O
| 0
|
C1CN(CCN1C2=CC=C(C=C2)C3OCCO3)C4=CC=C(C=C4)C5OCCO5
| 0
|
CC1=CC=C(C=C1)SC(C2=CC=C(C=C2)OC)C3=CN=CC=C3
| 0
|
COC1=C(C(=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)F)OC)OC
| 0
|
C1=CC=C2C(=C1)C=CC(=N2)CC(C3=CC=C(C=C3)F)O
| 0
|
C[N+]1=C2C3=C(C=CC(=C3)Cl)NC2=C(C4=CC=CC=C41)Cl.[I-]
| 0
|
C1COCCN1CCN2CC(=O)N3[C@@H](C2=O)CC4=C([C@H]3C5=CC6=C(C=C5)OCO6)NC7=CC=CC=C47
| 0
|
CC1=CC(=CC=C1)/C=C/C(=O)C2=CC=C(C=C2)O
| 0
|
CC1=C(C(=NC(=N1)C2=CC=CC=N2)NCCC3=CC=CC=C3)Cl
| 0
|
CC(=CCC1=C(C2=CC=CC=C2C3=NC4=CC=CC=C4N=C13)O)C
| 0
|
CC1=CC(=CC=C1)NC2=NC(=NC3=CC=CC=C32)C(Cl)(Cl)Cl
| 0
|
C1CSC(=S)N1CC2=CC=CC=C2
| 0
|
COC1=CC=CC=C1OC2=NC(=NC3=CC=CC=C32)C(Cl)(Cl)Cl
| 0
|
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