Datasets:
Derify
/
antimalarial-classification

Dataset card Data Studio Files
xet
Community
smiles
string
label
int64
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)C3=CC=C(C=C3)Cl
0
CCCOC[C@H]1CC2=C([C@H]3N1C(=O)CCC3)N(C4=CC=CC=C24)CC5=CC=CC=C5
0
C1CCC2(C(C1)C3CCCCC3(OO2)OC(=O)CCCC(=O)O)O
0
CCCCCCOC1=CC=C(C=C1)NC(=O)C2[C@H]3CC[C@@H](C2C(=O)O)O3
0
C1=CC=C2C(=C1)C(=C(C(=O)C2=O)C(C3=CC=C(C=C3)[N+](=O)[O-])SC4=CC=C(C=C4)O)O
0
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)NC3=CC(=CC(=C3)Cl)Cl
0
CCN(CC)CC(CN1C=NC=N1)NCC2=CC=C(C=C2)Cl
0
C1=CC2=C(C=C3C(=C2N=C1)OC4=C(O3)C=CC=N4)Br
0
C1[C@@H]2C(=O)N(CC(=O)N2[C@@H](C3=C1C4=CC=CC=C4N3)C5=CC6=C(C=C5)OCO6)C7=CC=C(C=C7)Cl
0
CCC(C)(C)N[C@@H](C)[C@@H](C1=CC(=C(C=C1)Cl)Cl)O
0
CC1=C2C(C3(C4=C(C=CC(=C4)F)N(C3=O)CCCCCCO2)O)(SC1=O)C
0
CN1C2=C(C=C(C=C2)Cl)C(=C3C1=NC4=CC=CC=C43)N5CCN(CC5)CCO
0
CCCC[C@]1(C[C@@H]([C@](OO1)(CCCC)OC)C(=O)OC)C
0
C1=CC=C(C=C1)C(=O)OCCCCCCN2C=CC(=O)NC2=O
0
C1CN(CCC1CCO)C(C2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)Cl)C(=O)C4=CC=CC=C4
0
CCCCOC1=C(C(=O)C1=O)N[C@@H](CC(C)C)C(=O)NNC(=O)/C=C/S(=O)(=O)C2=CC=CC=C2
0
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)C=NC4=CC=CC=C4S
0
CC1=C(C(=O)C2=C(C1=O)OC3=C(CC2)C=C(C=C3)O)OC
0
CC1(OC(=O)C(=CC2=C(C(=C(C=C2)OC)OC)OC)C(=O)O1)C
0
C1=CC=C(C=C1)COC(=O)N[C@@H](CCCN=C(N)N)C#N
0
C1=C(C=C(C(=C1O)O)O)/C(=N/O)/N
0
C1=C(C=C(C(=C1O)O)O)C(=NO)N
0
CC(C)CNC(=O)CNC(=O)[C@@H](C(C)(C)CO)O
0
C=CCOC1=CC(=O)C2=CC=CC=C2C1=O
0
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)OC3=CC=CC=C3Cl
0
COC(=O)C1=C(N(C(CC1=O)C2=CC=CC=N2)CC3=CC=CC=C3)C4=CC=CC=N4
0
CCOC(=O)/C=C/C(=O)N[C@@H](CC(=O)NC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OC
0
C1CN(CCN1)C2=NNC(=C2)C3=CC=C(C=C3)OC4=CC=CC=C4
0
C1C(=O)N(C(S1)C2=CC=CS2)CCCCNC3=C4C=CC(=CC4=NC=C3)Cl
0
CCCSS(=O)CCC
0
CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2
0
[B-](F)(F)(F)F.C1CC2=NN(C=[N+]2C1)C3=C(C(=C(C(=C3F)F)F)F)F
0
CC1=CC=C(C=C1)CC(=O)NC2=C(C=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)C(=O)OC)C(=O)C4=CC=CC=C4
0
C1=CC(=CC=C1/C=C/C(=O)C2=CC=C(C=C2)Cl)Cl
0
C[N+]1=C2C3=C(C=C(C=C3)Cl)NC2=C(C4=CC=CC=C41)Cl.[I-]
0
CC1=CC=C(C=C1)CC(=O)NC2=C(C=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)C(C)(C)C)C(=O)C4=CC=CC=C4
0
C/C=C/C(=O)OCC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O
0
C1COCCN1C(P(=O)(O)O)P(=O)(O)O
0
COC1=CC2=C(C=C1)[N+](=O)C(=C(N2[O-])C#N)C3=CC=C(C=C3)C(=O)OC
0
CCCCNC(=O)C1=CC=C(S1)N2C=NC3=CC=CC=C32
0
CCCN[C@@H](C1=CC(=CC=C1)OC)[C@H](CO)OC2=CC=CC=C2
0
C1=CC(=C(C=C1Cl)SC2=C(C=CC(=C2)Cl)O)O
0
CCCNC(=O)N1CCC2(CC1)CC(=O)C3=C(O2)C=CC(=C3)C
0
COC1=C(C=CC(=C1)/C=C/C(=O)/C=C/C2=CC=C(C=C2)F)OCC3=CN(N=N3)C4=C5C=CC(=CC5=NC=C4)Cl
0
CN1C(=NN=C1SCC(=O)NC2=CC(=CC=C2)Cl)CSCC(=O)NC3=CC=CC=C3
0
CN(C)CCCN(C)C(=O)NC(C1=CC=CC=C1)C(=O)NC2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3
0
C1=CC=C2C(=C1)C=CC(=C2C3=CC(=C(C4=CC=CC=C43)N=O)NO)O
0
C1C(=O)N(C(S1)C2=CC=CO2)CCNC3=C4C=CC(=CC4=NC=C3)Cl
0
CCCCCCCCCCCCC[C@@H](C[C@H]([C@H](C)NC)O)O
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=C1CCC(C2=CC=C(C=C2)Cl)O)OC)OC
0
C1=CC(=CC(=C1)NC(=O)C2=C(C=CC(=C2)Cl)O)C(F)(F)F
0
COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC3=CC=CC=C3N=C2)F
0
C/C/1=C/[C@@H]2[C@@H]([C@@H]([C@H]([C@@]3(C(=O)C=C1O3)C)O)OC(=O)CC(C)C)C(=C)C(=O)O2
0
CCN(CC)CCCC(C)NC1=C2C3=CC=CC=C3NC2=NC4=C1C(=CC=C4)Cl
0
C1[C@@H](O[C@@](O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)CSC4=CC=C(C=C4)N.Cl
0
C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)CCC[C@]24CO4)COC(=O)C)OC(=O)C
0
C1=CC=C2C(=C1)C(=O)C=C(O2)C3=CC=C(C=C3)OC4=CC(=CC=C4)OC(F)(F)F
0
C1=CC(=NC=C1Cl)NC(P(=O)(O)O)P(=O)(O)O
0
C1C=CC(=O)N2[C@@H]1C3=C(C[C@@H]2COCC4=CC=CC=C4)C5=CC=CC=C5N3CC6=CC=CC=C6
0
COC1=CC=CC=C1CN2CC2COC3=CC=CC4=C3C=CN=C4
0
C1=CC=C(C=C1)CNCC(COC2=CC3=CC=CC=C3C=C2)O
0
CN1C2=C(C=C3C1=NC4=CC=CC=C43)C(=CC=C2)Br
0
C1CSC(=S)N1CC2=CC=C(C=C2)OC3=CC=CC=C3
0
C1CN(CCN1CCNC2=C3C=CC(=CC3=NC=C2)Cl)C4=C5C=CC(=CC5=NC=C4)Cl
0
CC1=CC(=CC2=C1C(=O)C3=C(C2=O)C(=CC(=C3)C4=C(C5=C(C=C4C)C(=O)C6=C(C5=O)C(=CC=C6)O)O)O)O
0
C1=CC=C2C(=C1)C(=O)/C(=C/C3=CC=C(C=C3)C4=CN=C(C=C4)N)/O2
0
C1CN(CCN1CCCNCC2=CC=C(C=C2)C(C3=CC(=CC=C3)Cl)O)CCCNC4=C5C=CC(=CC5=NC=C4)Cl
0
CC(=O)C1=NN(C2N1C3=CC=CC=C3N4C2N(N=C4C(=O)C)C5=CC=CC=C5)C6=CC=CC=C6
0
C1=CC=C(C=C1)[C@H](C(=O)NC2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3)N.Cl
0
C1COCCN1C(C2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)Cl)C(=O)C4=CC=CC=C4
0
C1CCN(C1)C23CC(C(C(C2)C4=CC=CC=C4)C(C3)O)C5=CC=CC=C5
0
C[C@H]1C[C@](OO[C@H]1CC(=O)OC)(CCC/C=C/C(=O)C)OC
0
C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC(=O)CCCCCCCN.Cl
0
CC1C(=O)N(CS1)CCNC2=C3C=CC(=CC3=NC=C2)Cl
0
CCC1=NC(=NN1)SC2=NC=NC3=C2C=CS3
0
CCCCOC1=C(C(=O)C1=O)NCCNC2=C3C(=CC(=C2)OC)C=CC=N3
0
CCN(CC)CCOC1=C2C=CC(=CC2=NC=C1)Cl
0
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](CC1=CC=CC=C1)N)O
0
CC1=CC2=C(C=C1Cl)C(=O)C=C(O2)C3=CC=C(C=C3)C4=CC=CC=C4
0
COC1=CC=C(C=C1)C(=O)/C=C/C2=CC(=C(C=C2)CN3CCCC3)O
0
C1=CC=C2C(=C1)NC(=N2)NCCCNC(=O)C3=C(C=CC(=C3)Cl)Cl
0
CCN(CC)CC1=C(C=CC(=C1)N=C2C=CN(C=C2C)C)O.I
0
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)CNC4C5CC6CC(C5)CC4C6
0
CC(C)(C)NCCNC1=C2C=CC(=CC2=NC=C1)C(F)(F)F
0
CCCCCCCCCCCCC[C@@H](C[C@H]([C@H](C)N)O)O
0
CC1=CC=C(C=C1)OC2=CC=C(C=C2)/C=C\3/C(=O)C4=C(O3)C=C(C=C4)O
0
CCOC(=O)C1=C(CSC1=NC2=CC(=C(C=C2)C)C)O
0
COC1=CC(=CC(=C1)C(=O)/C=C/C2=CC=CC3=CC=CC=C32)OC
0
CCCNC(=O)CNC(=O)[C@@H](C(C)(C)CO)O
0
C[C@]12[C@@H]3N(N=C(N3C4=CC=CC=C4N1C(=NN2C5=CC=CC=C5)C(=O)OC)C(=O)OC)C6=CC=CC=C6
0
CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@H]5CC(OC5)O)C)([C@H](CC(=O)C2(C)C)OC(=O)C)C
0
C1=CC=C2C(=C1)N=C(C(=N2)NC3=CC=CC(=C3)C(F)(F)F)NC4=CC=CC(=C4)C(F)(F)F
0
CC(C)(C)OC(=O)N1CCN(CC1)C(C2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)Cl)C(=O)C4=CC=CC=C4
0
C1=CC=C2C(=C1)C(=CC=N2)/C=C/C(=O)C3=C(C=CC(=C3)F)F
0
C1CC(OC1)O[C@@H]2COC(=O)[C@@H]2OC3CCCO3
0
C1=CC(=CC=C1/C=C/C(=O)/C=C/C2=CC=C(C=C2)Cl)Cl
0
CN(C)C12CCN(C(C(C1)C3=CC=C(C=C3)Cl)C(C2)C4=CC=C(C=C4)Cl)CC(=O)N
0
CC1=CC(=C2C(=N1)C(=NN2)C3=CC=CC=C3)NCC(C)C
0
C=C[C@H](/C=C/C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
0