Datasets:
Derify
/
antimalarial-classification

Dataset card Data Studio Files
xet
Community
smiles
string
label
int64
COC1=CC(=C(C=C1)/C=C\2/C(=O)C3=C(N2)C=C(C=C3OC)OC)OC
0
C1=CC(=CC=C1CCC(CN2C=CN=C2)O)Cl.Cl
0
C1=CC(=CC=C1CCC(CN2C=CN=C2)O)Cl
0
CCOC(=O)/C=C/COC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C1CCCCC1)NC(=O)OC(C)(C)C
0
CCOC(=O)C1=C(CSC1=NC2=CC=CC(=C2)C(F)(F)F)O
0
COC1=C(C=CC(=C1)/C=C/C(=O)/C=C/C2=C(C=C(C=C2)Cl)Cl)OCC#C
0
COC1=C(C=CC(=C1)/C=C/C(=C/C(=O)/C=C/C2=CC(=C(C=C2)O)OC)/O)O
0
CC1=CC[C@H]([C@]2([C@H]1C[C@@]3(CC(=O)C(=C(C)C)[C@H]3CC2)C)C)O
0
CCOC(=O)C1=C2C=CC=CN2C3=C1C=C(C=C3)OCC(=O)NCC4=CC=CO4
0
CCN1C=C(C(=NC2=CC=C(C=C2)C3=CC=CC=C3)C4=C1C=CC(=C4)F)C(=O)OCC
0
CCOC(=O)/C=C/COC(=O)[C@H](CC(=O)N)NC(=O)OC(C)(C)C
0
CCOC(=O)C1=CN(C2=C(C1=NC3=CC=C(C=C3)C4=CC=CC=C4)C=C(C=C2)F)C
0
CCOC(=O)[C@H](C)NP(=O)(CCOCCN1C=NC2=C1N=C(NC2=O)N)N[C@@H](C)C(=O)OCC
0
CCOC(=O)C1[C@@H](N([C@@H](C(C1=O)C(=O)OCC)C2=CC=C(C=C2)[N+](=O)[O-])CC=C)C3=CC=C(C=C3)[N+](=O)[O-]
0
CCOC(=O)/C=C/COC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
0
CCOC(=O)/C=C\C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)OCC2=CC=CC=C2
0
CCOC(=O)/C=C\[C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C
0
C=C[C@@H](/C=C/C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
0
CC1=CC(=C2C(=C1C3=C(C(=C(C=C3O)OC)C(=O)C)O)C(=O)C4=C(C2=O)C(=CC=C4)O)O
0
C[C@@H](C(=O)N1CC(=O)N(C1(C)C)CCCC(C)NC2=C3C(=CC(=C2)OC)C=CC=N3)N
0
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C[C@H]([C@H](CC4=CC=CC=C4)NC(=O)C5=C(C=CC=C5F)F)O
0
COC1=CC=C(C=C1)N2N=C(N=[N+]2C3=CC=C(C=C3)F)C4=CC=C(C=C4)C5=CC=CC=C5.[Cl-]
0
C1CCN(CC1)CCNC2=C3C=CC(=CC3=NC=C2)C(F)(F)F
0
CN(C)C1=CC=CC(=C1)CNC2CCN(CC2)CCC3=CC=C(C=C3)OC
0
CN1CCN(CC1)C2=C3C4=CC=CC=C4NC3=NC5=C2C=C(C=C5)Cl
0
COC1=CC=C(C=C1)N2C(=CC(=N2)/C=C/C3=CC(=C(C=C3)O)OC)/C=C/C4=CC(=C(C=C4)O)OC
0
C1CN(CCN1C2=C3C=CC(=CC3=NC=C2)Cl)S(=O)(=O)CC(=O)NC4=CC=CC=C4
0
C1COCCN1C(C2=CC(=CC=C2)NC3=C4C=CC(=CC4=NC=C3)Cl)C5=NNN=N5
0
C1=CC2=C(C=CN=C2C=C1Cl)NCCCCCCNCCCCCCNC3=C4C=CC(=CC4=NC=C3)Cl
0
C1=CC=C2C(=C1)C(=O)/C(=C/C3=CC(=CC=C3)C4=CC=C(C=C4)F)/O2
0
CC1=COC2=C1C[C@H]([C@](C2)(C)C=C)C(=C)OC(=O)C
0
CC(=O)O[C@@H]1[C@@H](C[C@@H](O1)[C@H]2C(O2)(C)C)[C@@H]3CC=C4[C@]3(CC[C@H]5[C@]4([C@@H](C[C@@H]6[C@@]5(C=CC(=O)C6(C)C)C)O)C)C
0
C1=CC(=CC=C1C(=O)OCC2=CN(N=N2)C3=C4C=CC(=CC4=NC=C3)Cl)Cl
0
C1CN(C[C@@H]1N2CC(=O)N3[C@@H](C2=O)CC4=C([C@H]3C5=CN=C(C=C5)Cl)NC6=CC=CC=C46)CC7=CC=CC=C7
0
C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])S(=O)(=O)N2C=C(C3=C2C=CC(=C3)Br)C4=NC(=NC=C4)N
0
COC1=CC=C(C=C1)CC2(C3=CC=CC=C3C4=NCCCN42)O
0
CCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O
0
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)C3=CC=C(C=C3)F
0
CN1C2=CC3=C(C(=C2C(=O)C4=C1C(=C(C=C4)OC)OC)OC)OCO3
0
C/C=C/C=C/C1=NC2=C(C=CC(=C2)OC)N3C1=CC=C3
0
COC1=CC(=C(C=C1/C=C/C(=O)C2=CC=C(C=C2)/C=C/C3=CC(=C(C=C3)O)O)OC)OC
0
COC1=CC(=C(C=C1/C=C/C(=O)C2=CC=C(C=C2)O)OC)OC
0
CCCCCNP(=S)(OCC)OC1=C(C=C(C=C1)[N+](=O)[O-])C
0
C(CCCCCN=C(N)N)CCCCN=C(N)N
0
CC1=CC2=C(C=C1)[N+](=O)C(=C(N2[O-])C#N)C3=CC=C(C=C3)OC
0
COC1=CC=C(C=C1)C2=C(N(C3=C([N+]2=O)C=CC(=C3)C(F)(F)F)[O-])C#N
0
C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
0
COC1=CC=C(C=C1)C2CC3(CC(C2C(=O)C3)C4=CC=C(C=C4)OC)N5CCCCC5
0
COC1=CC=C(C=C1)C2CC3(CC(C2C(C3)O)C4=CC=C(C=C4)OC)N5CCCC5
0
CN1C(=O)C2=CC=CC=C2C(=N1)CC3=CC=C(C=C3)OC
0
COC1=CC=C(C=C1)CC2=NNC(=O)C3=CC=CC=C32
0
COC1=C(C=C(C=C1)/C=C/C(=O)OCC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=CC=C4O)OC
0
C1[C@H]2C=C[C@H]([C@H]3[C@@H]2[C@H]4[C@@H]1[C@@H]([C@H]4C=C3)CC5=CC6=C(C=C5)OCO6)C(=O)O
0
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)[N+](=O)[O-]
0
CC1=CC2=C(C=C1)[N+](=C(C(=[N+]2[O-])C#N)NC(=O)C3=CC=CC=C3OC(=O)C)[O-]
0
COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC=NC3=CC=CC=C23)F
0
C1=CC(=CC=C1/C=C/C(=O)C2=CC=C(C=C2)NC(=O)NS(=O)(=O)C3=CC=C(C=C3)Cl)F
0
CCOC(C1=C(C=CC(=C1)Cl)Cl)C(=O)NC2=CC=CC3=C2C=CC=N3
0
C1CCN(CC1)C2=C(C=C(C=C2)NC(=O)C3=CC=C(O3)Br)Cl
0
C1=CC=C2C(=C1)C=C(C=N2)/C=C/C(=O)C3=C(C=C(C=C3)F)F
0
C1=CC=C2C(=C1)C=CC(=N2)/C=C/C(=O)C3=C(C=C(C=C3)F)F
0
COC1=C(C(=C(C=C1)C(=O)/C=C/C2=CC=CC=C2)OC)OC
0
COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)OC)OC)OC
0
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O
0
C1=CC=C2C(=C1)C=C(C=N2)/C=C/C(=O)C3=CC(=C(C=C3)F)F
0
COC1=C(C=CC(=C1)CC2=CN=C(N=C2N)N)OCC3=CC=CC=C3
0
CC(C)C1=CC2=C[C@@H]([C@@H]3[C@@](C2=C(C1=O)O)(C=CC(C3(C)C)O)C)O
0
C1=CC=C(C=C1)CC2=CC(=CC=C2)/C=C\3/C(=O)C4=CC=CC=C4O3
0
C1=CC(=C(C=C1O)O)C(=O)/C=C/C2=C(C=C(C=C2)Cl)Cl
0
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)CNC4=C5C=CC(=CC5=NC=C4)Cl
0
C1C(=O)N(C(S1)C2=CC=CC=C2)CCCNC3=C4C=CC(=CC4=NC=C3)Cl
0
COC1=CC(=CC2=C1O[C@H]([C@@H]2COC(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)O)OC)/C=C/COC(=O)C5=CC=CC=C5
0
COC1=CC2=CC(=C(N=C2C=C1OC)Cl)/C=C/C(=O)C3=C(C=C(C=C3)Cl)Cl
0
CC1=CC(=O)NC(=N1)N2C(=CC(=N2)C)NC(=O)C3CCCC3
0
C1=CC=C(C=C1)C2=CC=CC(=C2)/C=C\3/C(=O)C4=CC=CC=C4O3
0
CC(C)(C)C1=CC(=C(C=C1)O)/C=N/NC(=O)C2=CC=C(C=C2)OC
0
CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31
0
CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(F)(F)F
0
C1=CC=C2C(=C1)C=C(C=N2)C3=CC=CC(=C3)C4=CC=CC(=C4)/C=C\5/C(=O)C6=CC=CC=C6O5
0
C1=CC=C(C=C1)COC(=O)N[C@@H](CCCCN=C(N)N)C(=O)C2=NC3=CC=CC=C3S2
0
C1=CC=C(C=C1)COC(=O)N[C@@H](CCCN=C(N)N)/C=C/S(=O)(=O)C2=CC=CC=C2
0
C1=CC=C(C=C1)COC(=O)N[C@@H](CCCN=C(N)N)C(=O)C2=NC3=CC=CC=C3S2
0
CC1=CC=C(C=C1)N2[C@@H]([C@@H](C2=O)N)/C=C/C3=CC=CC=C3
0
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)C=NCCO
0
COC1=CC=C(C=C1)CN2C=C[N+](=C2)CC3=CC=C(C=C3)OC.[Cl-]
0
C/C/1=C\CC/C(=C/C[C@@]2(CC=C([C@H]2CC1)C(C)(C)O)C)/C
0
COC1=CC=C(C=C1)C2=NN(C(C2)C3=CC4=CC=CC=C4N=C3N5CCOCC5)C=O
0
C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
0
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)C=NCC4=CC=CC=C4
0
CCN1C=CC(=NC2=CC=C(C=C2)OC3=CC=C(C=C3)C(F)(F)F)C4=C1C=C(C=C4)Cl
0
C1=CC=C2C=C(C=CC2=C1)C(=O)CSC3=NC4=C(S3)C=C(C=C4)NS(=O)(=O)C5=CC6=C(C=C5)C=CN=C6
0
CC1=CC2=C(C=C1)SC[C@H]3[C@@H]2O[C@@H]([C@H]([C@@H]3OCC4=CC=CC=C4)OCC5=CC=CC=C5)COCC6=CC=CC=C6
0
CC/C(=N\OCC)/C1=C(CC(CC1=O)C2=CC=C(C=C2)C3CC(=O)C(=C(C3)O)/C(=N/OCC)/CC)O
0
C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O
0
CCN(CC)CCCN1C2=CC=CC=C2C(=O)C3=CC=CC=C31
0
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)C(=O)NC4CCCCC4
0
CC1=CC=CC=C1SCC2=C(C3=CC=CC=C3C(=O)C2=O)O
0
CC(C)[C@@H](CO)NC1=NN2C(=NC=C2C3=CC=C(C=C3)C#N)C=C1
0
CS(=O)(=O)NC1=CC=C(C=C1)NC2=C3C=CC(=CC3=NC4=CC=CC=C42)Cl
0
COC1=C(C=CC(=C1)/C=C/C2=CC(=NN2C3=CC=C(C=C3)F)/C=C/C4=CC(=C(C=C4)O)OC)O
0