smiles
string | label
int64 |
|---|---|
C[N+](C)(C)CCO
| 0
|
CCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O
| 0
|
CC1=CC(=C(C(=C1)Br)NC(=O)CON2C3=C(C=CC(=C3)S(=O)(=O)C)N=N2)Br
| 1
|
CC(C)[C@@H](CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)OC)C(=O)O
| 0
|
CN(C)CCN(CC1=CC=CC=C1)C2=CC=CC=N2
| 0
|
CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCC(=O)O
| 0
|
O=C(Oc1cncc(Cl)c1)c2ccco2
| 1
|
CC(=O)n3ccc2c(C(=O)Oc1cncc(Cl)c1)cccc23
| 0
|
CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl
| 0
|
CCNC(=O)C1=CC2=C(N1)C(=O)N(C=C2C3=C(C=CC(=C3)C(C)(C)O)OC4=C(C=C(C=C4C)F)C)C
| 0
|
CN(C)C=NC1=C(C=C(C(=C1I)CCC(=O)O)I)I
| 0
|
CC(=O)C1=CC(=CC=C1)NC(=O)CSC2=NN=C(C=C2)C3=CC=CC=N3
| 1
|
n1(CC(=O)N2C[C@H](C)OCC2)cccn1
| 1
|
CC(C)c3cc2CCC1[C@](C)(CO)CCC[C@]1(C)c2cc3O
| 1
|
C1=CC(=CC(=C1)Br)C(=O)NCC(=O)N/N=C/C2=C(C(=CC(=C2)Br)Br)O
| 1
|
CC1(CN(CC[C@@]1(C2=CC=C(C=C2)Cl)O)CC/C=C/3\C4=C(COC5=C3C=C(C=C5)C(C)(C)O)N=CC=C4)C
| 1
|
C[N+]1=CC=CC2=C(C=CC(=C21)[O-])Br.O
| 1
|
CCOC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)NC(=O)C3=CC=CS3)[N+](=O)[O-]
| 1
|
CCCCC(C)(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OC)O)O
| 0
|
CC(CCC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O
| 0
|
CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(Br)cc21
| 1
|
COC1=C(C=CC(=C1)C2CC(=NN2C(=O)CCl)C3=CC=CS3)OC(F)F
| 1
|
CCOC(=O)[C@@H]1OC1C(=O)N(CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3
| 1
|
CC1=CC=C(C=C1)C(=O)N2CCN(CC2)C3=CC=C(C=C3)NC(=O)C4=CC(=C(C(=C4)OC)OC)OC
| 1
|
CCOC(=O)N1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NNC3=NC4=C(S3)C=C(C=C4)Cl
| 1
|
CC1=C(C(=CC=C1)C)NC(=O)CC23CCCN2CCC3
| 0
|
n1(cc(nn1)CNCC)C
| 1
|
C(=O)(C)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCCCC(=O)OC)CN)CCc1ccc(cc1)O
| 1
|
C1CN(CCN1CCOCCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
| 0
|
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5.CS(=O)(=O)O
| 1
|
C1=CC(=CC=C1[N+](=O)[O-])[As](=O)(O)O
| 0
|
CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)/C=C/CN(C)C
| 0
|
C([C@H]([C@H](CO)O)O)O
| 0
|
C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N
| 1
|
CC(C)(C)C1=CC=C(C=C1)/C=C/C(=O)NC2=CC3=C(C=C2)OCCO3
| 1
|
CCN(CC)CCOC1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)OCCN(CC)CC
| 1
|
CC1=C(C(=NO1)C)S(=O)(=O)NC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)OC(F)(F)F
| 1
|
COC1=C(C=C(C=C1)C(=O)NCC2=CN=CC=C2)C(=O)NCC3=CN=CC=C3
| 0
|
CC(C)(C)NC(=O)C(C1=CSC=C1)N(C2=CC=C(C=C2)NS(=O)(=O)C)C(=O)CN3C4=CC=CC=C4N=N3
| 1
|
CC(=O)O[C@H]1CC2=CC=CC=C2N(C3=CC=CC=C13)C(=O)N
| 0
|
C1[C@@H]([C@H](O[C@H]1N2C=NC(=NC2=O)N)CO)O
| 0
|
CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c2ncco2)c3ccc(C(C)(C)C)cc3
| 1
|
O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)c1ccc(Cl)cc1
| 1
|
C1=CC=C2C(=C1)C(=O)N(C2=O)CC(=O)OC3=CC=C(C=C3)F
| 1
|
CCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c3cccc(O)c3
| 1
|
C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N
| 0
|
O=C(On2nnc1ccccc12)C(=O)c4ccc3[nH]cnc3c4
| 1
|
C1=CC(=C(C(=C1)Cl)CC(=O)NCCCN2C=CN=C2)F
| 1
|
C[C@@H](NC(=O)c1c(C)ccc(NC2CNC2)c1)c1cccc(c2ccc(CN[C@@H]3CC[C@H](O)C3)s2)c1
| 1
|
N(C(=O)CC)([C@@H](C(=O)NCCCOC)c1cnccc1)c1ccc(cc1)C(C)(C)C
| 1
|
CS(=O)(=O)O.CS(=O)(=O)O.C1=CC(=CC=C1C(=O)OC2=CC3=C(C=C2)C=C(C=C3)C(=N)N)N=C(N)N
| 1
|
C1=CC=NC(=C1)/C=N/NC(=S)NC2=CC=CC(=C2)C(=O)O
| 0
|
CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](COC2=CC=CC(=C2)C(F)(F)F)O)O)O
| 0
|
CC1=C(C=C(C(=O)N1)C#N)C2=CC=NC=C2
| 0
|
C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)C#N)N4C[C@H]5[C@H](C4)OCCN5)F)C(=O)O
| 0
|
CC(C)(C)C1=CC(=CC(=C1OC)C2=CC3=C(C=C2)C=C(C=C3)NS(=O)(=O)C)N4C=CC(=O)NC4=O
| 0
|
C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O
| 1
|
C1CC1C2=CC=C(C3=CC=CC=C23)N4C(=NN=C4Br)SCC(=O)O
| 0
|
O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(Nc2ccccc2)cc1
| 1
|
CCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)CF
| 1
|
CC(C)C1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC3CCCC3)C(=O)C4=CC=CO4
| 1
|
C1=NC2=C(N1)C(=S)N=C(N2)N
| 1
|
CC1=CC(=C(N1CC2=CC=CO2)C)C(=O)CCl
| 1
|
CC1(C(N(C(=S)S1)/N=C/C2=CC=CS2)N(C(=O)NC)O)C
| 1
|
C1C[N+]2(CCC1(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCOCC5=CC=CC=C5.[Br-]
| 0
|
C1CCN(CC1)CC2=CC(=NC=C2)OC/C=C\CNC(=O)CS(=O)CC3=CC=CO3
| 0
|
C1COCCN1[N+]2=CC(=N)O[N-]2.Cl
| 1
|
C1CCN(CC1)C2=NC(=N)N(C(=C2)N)O
| 0
|
C1=CN=CC=C1C2=NC(=NN2)C3=CC(=NC=C3)C#N
| 0
|
CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F
| 0
|
CC1=C(C(=CC=C1)NC2=NN=C(S2)SCC(=O)NC3=C(C=C(C=N3)C(F)(F)F)Cl)C
| 1
|
C1=C(C=C(C(=C1NC(=O)C2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl)Cl
| 1
|
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3OCCO3
| 0
|
CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c2cnco2)c3ccc(C(C)(C)C)cc3
| 0
|
C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3
| 1
|
CC1=C(C(=CC=C1)NC(=S)NN2CCOCC2)C
| 1
|
COc6ccc(c5cc(=O)c4c(O)cc(O)c(c3cc(c2cc(=O)c1c(O)cc(OC)cc1o2)ccc3OC)c4o5)cc6
| 1
|
CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
| 0
|
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)OC
| 0
|
CC(=O)CCC1=CC2=C(C=C1)C=C(C=C2)OC
| 0
|
C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4
| 0
|
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC)C)OC
| 0
|
CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F
| 0
|
c1(ccccc1)CN1CCO[C@@H](CO)C1
| 1
|
C1=CC=C2C(=C1)C(=CC(=C2N)C(C(F)(F)F)(C(F)(F)F)O)C(C(F)(F)F)(C(F)(F)F)O
| 1
|
CC(CNC1CCCCC1)OC(=O)C2=CC=CC=C2
| 0
|
CCCCOC1=CC=C(C=C1)C(=O)OC2=CN=CC=C2
| 1
|
CCCCC(=O)OCC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)NC(=O)C(F)(F)F)O
| 0
|
C1=CC=C2C(=C1)C(=NN2CC3=C(C=C(C=C3)Cl)Cl)C(=O)O
| 0
|
COC(=O)C1=CSC(=N1)C(=O)C2=CNC3=CC=CC=C32
| 0
|
CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC
| 0
|
C1CC(=O)N([C@@H]1C(=O)N(C2=CC(=CN=C2)F)[C@@H](C3=CC=CC=C3Cl)C(=O)NC4CC(C4)(F)F)C5=NC=CC(=C5)C#N
| 0
|
CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O
| 1
|
CC1=C(C(=CC=C1)C)NC(=O)C(C)N
| 0
|
CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C=CC=NC3=C(C=C2)O.Cl
| 1
|
CC(CNC(=O)CN1C=NC2=C(N=CN=C21)NCC3=CC=CC=C3)C4=CC=CC=C4
| 1
|
C1[C@H](N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
| 0
|
COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)C3=CC=C(C=C3)F)OC
| 1
|
C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5
| 0
|
COC1=C(C=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)F)F
| 0
|
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