SMILES
string | Y
int64 |
|---|---|
CCCCOC1=CC=C(C=C1)CC(=O)NO
| 1
|
COC1=C(C=C(C=C1)CCN2C(=CC(=O)NC2=S)N)OC
| 0
|
COC1=C(C=C(C=C1)Cl)C(=O)NC2=CC=C(C=C2)NC(=O)C3=CC=CO3
| 1
|
CC(C)(C)N1C2=NC=NC(=C2C(=N1)C3=CC=C(C=C3)Cl)N
| 1
|
CN1C2=CC=CC=C2C(=O)C3=C1N=C(N(C3=O)C4=CC=CC=C4)C5CCCCC5
| 1
|
CC1=C(C=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)C(=O)O)S(=O)(=O)N3CCOCC3
| 1
|
COC1=CC(=CC(=C1O)OC)C2=NC(=C(N2)C3=CC=CS3)C4=CC=CC=C4
| 1
|
CN(C)C1=C2C(=C(SC2=NC=C1)C(=O)N)N
| 1
|
CC(C)(C)C1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)C3=CC=NC=C3
| 1
|
C1=CC=C2C(=C1)C(=N)N(N=N2)C3=CC=C(C=C3)C(F)(F)F
| 1
|
C1=CC=C2C(=C1)C=C(C(=O)O2)C3=CSC(=N3)NC4=CC(=C(C=C4)C(=O)O)O
| 0
|
C[N+]1=C2N(C3=CC=CC=C31)N=C(CS2)C4=CC=C(C=C4)OC.[Br-]
| 0
|
CCO.C1=CC=C2C=C(C=CC2=C1)SC3=CC4=C(C=C3)N=C(N=C4N)N
| 1
|
C1=CC=NC(=C1)C2=CSC(=N2)NC(=O)C3=CC(=CC=C3)N4C=NN=N4
| 1
|
CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCN(CC3)C(=S)NC4=CC=CC=C4)C(=O)O
| 1
|
C1CN(CCN1C2=CC=C(C=C2)NC(=O)C3=CC(=CN=C3)Br)C(=O)C4=CC=CC=C4F
| 1
|
C1CC1C(=O)NC2=CC=C(C=C2)C(=O)NC3=CC=CC=C3O
| 1
|
CC(C)C(C(=O)O)NC(=O)CNC(=O)CO/N=C/1\CC[C@@]2(C3CC[C@]4(C(C3CCC2=C1)CCC4(C#C)O)C)C
| 0
|
CS(=O)(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)C3CC3
| 1
|
CC1=NC2=C(C=NN2C(=C1C3=CC=CC=C3)N)C4=CC=CC=C4
| 1
|
CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)O
| 1
|
C1CCC(=O)C2=CC(=C(C=C2C1)O)O
| 1
|
CS(=O)(=O)NC1=CC=CC(=C1)C2=NC=CC(=N2)N3C=CN=C3
| 1
|
C1=CC=C(C(=C1)C2=NC=CC(=N2)N3C=CN=C3)Cl
| 1
|
CC1=C(C(=NO1)C)C2=CC3=C(C=C2)N=CN=C3N4CCC(CC4)C(=O)O
| 0
|
CC1=CC(=C2C=C(C=CC2=N1)NC(=O)NC3=CC4=C(C=C(N=C4C=C3)C)N)N.Cl.Cl
| 0
|
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@H]([C@@H](O3)CO)O)O)NCCO
| 0
|
CC1(C=CC2=C3C(=C(C(=C2O1)CCC(=O)O)OC)C=CC(O3)(C)C)C
| 1
|
CC(=CCNC1=NC=NC2=C1NC=N2)C
| 1
|
CC1=NC(=NC2=CC=CC=C12)N
| 1
|
C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@@H](O3)CO)O)N)N
| 0
|
C1=CNC(=C1)C(=O)C2=C(C=CC(=C2)Cl)NC(=O)CN
| 1
|
CN1CCC2=CC(=C3C4=C2[C@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@H]7C8=CC(=C(O3)C=C8CCN7)O4)OC)OC
| 1
|
C1=C(C=C(C(=C1Br)O)Br)C[C@@H](C(=O)O)N
| 0
|
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O
| 0
|
CCN(CC)C(=O)C1=CC(=C(C=C1)O)OC
| 1
|
CC1=C(NC(=O)N1)C(=O)C2=CC=C(C=C2)SC
| 1
|
CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=CC(=C2)O)O)O
| 0
|
CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N
| 1
|
C1=CC2=C(C=C1I)C(=CC3=CC(=C(C(=C3)Br)O)Br)C(=O)N2
| 1
|
CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O
| 0
|
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)SCCO)SCCO
| 1
|
COC1=C(C(=CC(=C1)/C=C(\C#N)/C(=O)C2=CC(=C(C=C2)O)O)I)O
| 0
|
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O
| 1
|
COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CC=C3
| 1
|
C[C@@]12C3=CC=CC=C3C[C@@H](N1)C4=CC=CC=C24
| 1
|
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O
| 1
|
CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1[C@H](O1)C(=O)O
| 0
|
CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C
| 1
|
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
| 0
|
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
| 0
|
C1CN(CC=C1C2=CC=CC=C2)CCCCC3=CNC4=C3C=C(C=C4)O
| 1
|
CC1(C2=C(C3=CC=CC=C3C(=O)C2=O)NC1=O)C
| 1
|
C1=COC(=C1)CNC(=O)C2=NN3C(=CC(=NC3=N2)C4=CC=CS4)C(F)(F)F
| 1
|
COC1=CC2=C(C=C1)NC(=O)C(=C2)C3=NOC(=N3)C4=CC=C(C=C4)F
| 1
|
C1CN(CCN1C2=CC=C(C=C2)O)C(=O)C3=CC4=CC=CC=C4C=C3
| 1
|
C1COCCN1C2=C(C=C(C=C2)C(F)(F)F)NC(=O)C3=NNC(=O)C4=CC=CC=C43
| 1
|
C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)CCC(=O)O
| 0
|
C1=CC=NC(=C1)S(=O)(=O)C2=CC=C(C=C2)Cl
| 1
|
CCCCCN1C(=O)C2=C(C=C(C=C2)C(=O)NCCCN3CCCCC3)NC1=O
| 1
|
COC1=CC=C(C=C1)CN2C(=O)C3=C(C=C(C=C3)C(=O)NCCCN4CCCCC4)NC2=O
| 1
|
C1CC2=NC3=CC=CC=C3C(=O)N2C1
| 1
|
CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CS(=O)CC(=O)N3CCC4(CC3)OCCO4
| 1
|
CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NC3=NN=C(S3)COC4=CC=C(C=C4)Cl
| 1
|
C1CCN(C1)C(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F
| 1
|
C1OC2=C(O1)C=C(C=C2)C3NN4C(=NN=C4S3)C5=CC=CC=C5
| 1
|
COC1=CC=CC(=C1O)CNC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CS3
| 1
|
COC1=CC2=C(C=C1)NC(=O)C(=C2)C3=NOC(=N3)C4=CC=CC=C4
| 1
|
COCCNC(=O)C1=CC=C(C=C1)CN2C(=O)C3=CC4=C(C=C3NC2=S)OCO4
| 1
|
CC1=CC=CC=C1C2=NC(=C(O2)C)CN3CCC(CC3)C(=O)NCCCN4CCOCC4
| 1
|
C1=CC(=CN=C1)NC(=O)C2=CC=CS2
| 1
|
CCCC1=C(C(=N)C2=CC=CC=C2N1C)CC.I
| 0
|
CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
| 0
|
CC1=CC=CC=C1NC(=O)NC2=CC=CS2
| 1
|
COC1=CC\2=C(C=C1)NC(=O)/C2=C\C3=CN=CN3
| 1
|
CC1=CC=CC=C1OCC(CO)O
| 1
|
C1=NC2=C(N1)C(=O)NC=N2
| 0
|
C1=CC(=CC(=C1)Cl)C2=CC=C(O2)C(=O)NC3=CC4=C(C=C3)OC(=N4)C5=CN=CC=C5
| 1
|
CC1=CC=C(C=C1)N2C3=NC=NC(=C3C=N2)NC4=CC=CC(=C4)C(=O)O
| 1
|
C1=CC=C(C=C1)C2C=C(NC3=NC(=NN23)NS(=O)(=O)C4=CC=CC=C4)C5=CC=C(C=C5)Cl
| 0
|
CC(=O)NC1=CC=C(C=C1)NC2=NN=C(C3=CC=CC=C32)C4=CC=C(C=C4)OCC#C
| 1
|
CC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Br)C(=C2)C(=O)NCC4=CN(N=C4)C
| 1
|
CC1=NN=C(S1)N2C(C3=C(C2=O)OC4=CC=CC=C4C3=O)C5=CC=C(C=C5)F
| 1
|
CC1=CC2=C(C=C1)OC3=C(C2=O)C(N(C3=O)CCCN(C)C)C4=CC=C(C=C4)O
| 0
|
C1=CC(=C(C=C1C#N)F)C(=O)NC2=CC(=C(C=C2)Cl)C3=NC4=C(O3)C=CC(=C4)Cl
| 0
|
CC1=CC2=C(C=C1)N=C(O2)C3=C(C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCCO5)Cl
| 1
|
CC1(CC2=C(C=C(C(=O)N2C3=C(C=CC(=C3)OC)OC)C4=NC(=CS4)C5=CC=C(C=C5)Cl)C(=O)C1)C
| 1
|
CC1=C(C(=O)N2C=CSC2=N1)S(=O)(=O)NC3=CC=C(C=C3)N4CCN(CC4)S(=O)(=O)C
| 1
|
CN1C2=CC=CC=C2N=C(C1=O)C(=O)NC3=CC(=C(C(=C3)OC)OC)OC
| 1
|
CCOC1=CC=C(C=C1)/C=C/C2=NC3=CC=CC=C3N2S(=O)(=O)C4=CC=C(C=C4)Br
| 1
|
COC1=CC=C(C=C1)C2=NC3=C(CC4=CC=CC=C4O3)C(=N2)SCC(=O)NC5=CC=C(C=C5)C(=O)O
| 0
|
CC(=O)N1CCC2=C(C1)SC3=C2C(=O)N(C(=O)N3CC(=O)C4=CC=CC=C4)C5=CC=CC=C5
| 1
|
CN1C2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)Br)N=C1CN4CCCCC4
| 1
|
CC1=CC=C(C=C1)C(=O)NC2=NC3=NC(=CC(=O)N3N2)C
| 0
|
CCOC(=O)N1CCN(CC1)CC2=NC3=C(N2C(C)C)C=CC(=C3)NC(=O)CC(C)C
| 1
|
COC1=CC=CC(=C1)C(=O)NC2=NN=C(S2)S(=O)(=O)N3CCOCC3
| 1
|
CC1=NN=C2N1C3=CC=CC=C3N=C2NC4=CC(=CC=C4)NC(=O)C
| 1
|
CCN(CC)CCCNC(=O)C1=C(C2=C(O1)CCC3=CN(N=C32)CC4=CC=C(C=C4)Cl)C
| 1
|
CCN(CC)CCCNC(=O)C1=CC2=C(C=C1)N3C=C(N=C3S2)C4=CC=C(C=C4)OCC
| 1
|
CCN(CC)CCNC(=O)C1CCN(CC1)C2=NN3C=C(N=C3S2)C4=CC=C(C=C4)F
| 1
|
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