Datasets:
Derify
/
antimalarial-classification

Dataset card Data Studio Files
xet
Community
smiles
string
label
int64
CCOC(C1=CC2=CC=CC=C2N=C1)C(=O)NC3=CC(=C(C=C3)Cl)Cl
0
COC1=CC=C(C=C1)SCC2=C(C3=CC=CC=C3C(=O)C2=O)O
0
COC1=C(C=C(C=C1)C(=O)OCC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=CC=C4O)OC
0
C1=CC(=CC(=C1)OC2=CC=C(C=C2)Cl)C3N=C(N=C(N3C4=CC(=CC=C4)Cl)N)N
0
C1=CC=C(C=C1)NNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
0
CC(C)(CO)[C@H](C(=O)NCCCC(=O)NCC1CC1)O
0
CCCCCCCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
0
CC1CC2=CC(=O)C=C3C2=C(O1)C=C(O3)C
0
CCN(CC)CC1=C(C=CC(=C1)N=C2C=CN(C(=C2)C)C)O.I
0
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)OC3=CC=C(C=C3)F
0
CC(C)CNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O
0
C1=CC=C2C(=C1)NC(=N2)NCCCNC(=O)C3=C(C=C(C=C3)Cl)Cl
0
C[C@H]1CO[C@H]2[C@]13CC[C@@]([C@@H]4[C@H]2[C@H]([C@H](C4)OCC5=CC=C(C=C5)OC)C)(OO3)C
0
C1=NC2=C(N1)C(=NC(=N2)N)Cl
0
C1CN(CCN1CCCNC2=C3C=CC(=CC3=NC=C2)Cl)CCCNC(=O)C(C4=CC(=CC=C4)Cl)N5C=CN=C5
0
CCCS(=O)(=O)N1CCN(CC1)C2=C3C=CC(=CC3=NC=C2)Cl
0
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)C=NCCC4=CC=CC=C4
0
CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC5=C(C=C4C(=O)O3)OCO5)O
0
C[C@@H]1[C@@H](C(=O)C2=CC3=C(C=C2[C@H]1C4=CC(=C(C=C4)OC)OC)OCO3)C
0
C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@]25[C@H](O5)C[C@@H](C3)[C@@]6(C4)CO6)C)C(=O)OC
0
C1=CC=C(C=C1)COC(=O)N[C@@H](CC2=CC=C(C=C2)N=C(N)N)C#N
0
CN1CCN(CC1)C2=NC3=C(C=C(C=C3)Cl)C4=C2C(=O)C5=CC=CC=C54
0
COC1=C(C(=CC=C1)OC)C(=O)/C=C/C2=CC=NC3=CC=CC=C23
0
C1=CC=C(C=C1)OC2=CC=C(C=C2)CCNC3=NC=NC4=C3C=C(C=C4)N
0
CC1(C(CC2=C(O1)C3=CC=CC=C3C4=NC5=CC=CC=C5N=C24)I)C
0
C1=CC=C2C(=C1)C(=O)C=C(O2)C3=CC=C(C=C3)OC4=CC=C(C=C4)Cl
0
C1CN2C(=N1)C3=CC=CC=C3C2(CC4=C(C=C(C=C4)F)F)O
0
CN1CC[C@H]2[C@@H]1[C@H]3[C@@H]([C@H](C2)O)OC(=O)C4=CC5=C(C=C34)OCO5
0
C/C(=C\CC/C=C(\C)/CC/C=C(\C)/CC[C@H](C(C)(C)O)O)/CC/C=C(\C)/CC[C@H]([C@](C)(COC(=O)C)O)OC(=O)C
0
COC1=CC=CC2=C1C[C@@H]3[C@@H](C4=C(C=CC=C4OC)O[C@@]3(O2)C5=CC=C(C=C5)Cl)/C=C/C6=CC=C(C=C6)Cl
0
CCCCCCCCCCCOCCOCCOCCOCCOCCO
0
CN1CCC2=C([C@@H]1C[C@H]3C[C@H]4C5=C(CCN4C[C@@H]3C=C)C6=C(N5)C=CC(=C6)O)NC7=CC=CC=C27
0
C1=CC=C(C=C1)NC2=CC(=O)C3=CC=CC=C3C2=O
0
C1=CC=C2C(=C1)C(=O)N(C(S2)C3=CC=C(C=C3)Cl)CCCCNC4=C5C=CC(=CC5=NC=C4)Cl
0
CC1=CC=C(C=C1)S(=O)(=O)NCCCCNC2=C3C=NN(C3=NC=C2C#N)C4=CC=CC=C4
0
CN(C)C12CC(C(C(C1)C3=CC=C(C=C3)Cl)/C(=N/O)/C2)C4=CC=C(C=C4)Cl
0
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
0
CCN(CC)C(=O)C1=C(C(=C(S1)NC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=CC(=C4)C)C(=O)OC)C
0
CC1=CC=CC=C1C2OOC(OO2)C3=CC=C(C=C3)CO
0
C1=CC=C2C(=C1)C(=C(C(=O)C2=O)CSC3=CC=C(C=C3)F)O
0
CC(C)C[C@@H](C(=O)NN(CCC1=CC=CC=C1)C2=C(C(=O)C2=O)OC)NC(=O)OC(C)(C)C
0
C1=CC2=C(N=C1)N=C(O2)C3=C(C=CC(=C3)NC(=O)C4=COC=C4)Cl
0
CCOP(=O)(NC(C)C)OC1=NC=C(C(=C1)C)[N+](=O)[O-]
0
CCOP(=O)(NC(C)C)OC1=C(C=C(C=C1)C)Br
0
C1=CC=C(C=C1)COC(=O)N(CCCCN2C=CN=C2)CC#N
0
CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC)C
0
CN(C)C12CC(C(C(C1)C3=CC=C(C=C3)OC)C(C2)O)C4=CC=C(C=C4)OC
0
CC1=NC2=CC=CC=C2C(=N1)NC3=CC(=CC=C3)Cl
0
CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C(=CC=C3)O)/C)C
0
C1=CC=C(C=C1)N2C(=C(N=N2)CS[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)I
0
C/C=C/1\[C@H](C[C@@H]2N(C1)CCC3=C2NC4=CC=CC=C34)C5CC(CC5)[C@@H]6/C(=C\C)/CN7[C@@H](C6)C8=C(C9=CC=CC=C9N8)CC7
0
C[C@H]1CNCCN1S(=O)(=O)C2=CC=CC3=C2C=CN=C3
0
COC1=CC(=C(C=C1)OC)C(=O)/C=C/C2=CC=NC3=CC=CC=C23
0
CC(C)(CO)[C@H](C(=O)NCCCC(=O)NCC1=CC2=C(C=C1)OCO2)O
0
C1COCCN1C2=NC(=NC(=N2)NCCNC3=CN=C4C=C(C=CC4=C3)Cl)N5CCOCC5
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
CC1=C2C(=C(C=C(C2=NC=C1)NC(C)CCCN)OC)OCCCCCC3=CC=CC=C3C(F)(F)F
0
CC(=O)C1=C2C(=CC(=N1)C(=O)NCCC3=CC=CC=C3)C4=CC=CC=C4N2
0
C1=CC=C(C=C1)S(=O)(=O)NCCNC2=C3C=CC(=CC3=NC=C2)Cl
0
C1=CC=C(C=C1)CC2=CC=C(C=C2)/C=C\3/C(=O)C4=CC=CC=C4O3
0
CCN(CC)CC1=C(C=CC(=C1)N=C2C=CN(C=C2)C)O.I
0
C[C@@H]1C(=O)N(C(N1C(=O)CN)(C)C)CCCC(C)NC2=C3C(=CC(=C2)OC)C=CC=N3
0
C1CN2C[C@]1(C[C@@H]2CNCC3=CC=C(C=C3)Cl)C4=CC=CC=C4
0
C1[C@H](O[C@](O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)COC4=CC=C(C=C4)O.Cl
0
C1=CC=C2C=C(C=CC2=C1)C(C/C(=N/N=C/C3=CC=C(C=C3)F)/N)O
0
C1CN=C(N1)NC2=CC=C(C=C2)N
0
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)NC(=O)C(=O)NCCCCCNC3=C4C=CC(=CC4=NC=C3)Cl
0
C(C(CO)N)O
0
C1C2CC3CC1CC(C2)(C3)NCCCN4C=C5C=CC=CC5=C4C#N
0
CCOC(=O)COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OCC(=O)N4CCN(CC4)C)O)OC
0
C1=CC=C(C=C1)C(=O)OCC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=CC=C4O
0
CC(=O)NC1=CC2=C(C=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)OC
0
CC(C)C1=NC(=CN1CC2=CC=CC=C2)CC(C(=O)O)N
0
C1=CC(=CC(=C1)F)C(=O)NCCC2=NC(=NN2)C3=CC=C(C=C3)F
0
CCOC(=O)C(=CNC1=CC2=C(C=C1)SC3=CC=CC=C32)C(=O)OCC
0
C1COCCN1CC(=O)[C@H](CCC2=CC=CC=C2)NC(=O)[C@@H]3C[C@H](CN3C(=O)OCC4=CC=CC=C4)O
0
CC1=CC(=CC=C1)CC(O)(P(=O)(O)O)P(=O)(O)O
0
CCCCCCCCN1C=C[N+](=C1)CC(O)(P(=O)(O)O)P(=O)(O)[O-]
0
CCCCCCCCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1
0
CCN(CC)CCCC(C)NC1=NC2=CC=CC=C2N3C1=CC=C3
0
C1[C@@H](OCP(=O)(O1)O)CN2CNC3=C2N=C(NC3=O)N
0
CCOC(=O)CN=CC1=C(NC2=CC=CC=C21)O
0
CC(C)C[C@@H](C(=O)NNC(=O)/C=C/S(=O)(=O)C1=CC=CC=C1)NC(=O)OC(C)(C)C
0
CN(C)CC1=CC2C3=CC=CC=C3C1C4=CC=CC=C24
0
CCOC(C1=CC=NC2=CC=CC=C12)C(=O)NC3=CC(=C(C=C3)Cl)Cl
0
COC1=CC=C(C=C1)C(=O)/C=C/C2=CC(=C(C=C2OC)OC)OC
0
CC1=C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@H]1C3)(CCC[C@@]4(C)C(=O)OC)C
0
C1=CC=C(C=C1)C2=NN([N+](=N2)C3=CC=CC=C3)C4=CC(=CC=C4)F.[Cl-]
0
CC1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)OC
0
COC1=C(C(=C(C=C1)C(=O)/C=C/C2=CC(=CC=C2)Cl)OC)OC
0
CC1=C2C(C3(C4=C(C=CC(=C4)I)N(C3=O)CCCCCCO2)O)(SC1=O)C
0
COC1=CC(=C(C=C1/C=C/C(=O)C2=CC=C(C=C2)/C=C/C3=CC(=C(C=C3)O)OC)OC)OC
0
CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CCCC3(C)C)C)OCC(CN4CCN(CC4)C)O
0
C1CN(CCN(C1)C2=CC=C(C=C2)C(=N)N)C3=CC=C(C=C3)C(=N)N
0
CC(=CCC[C@@]1([C@H](O1)CC/C(=C/COC[C@@H]2[C@H]([C@H]([C@@H](O2)N3CCC(=O)NC3=O)O)O)/C)C)C
0
CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5C[C@H](C(OC5)(C(C)(C)O)O)O)C)C
0
CC(C)(CO)[C@H](C(=O)NCC(=O)NCC1=CC=C(C=C1)OC(F)(F)F)O
0
CCC1=C(C(=NC(=N1)N)N)C2=CC(=C(C=C2)OCC3=C(C=C(C=C3)Cl)Cl)OC
0
CCN1C=CC(=O)C(=C1C(C)O)O
0
C1=CC=C(C=C1)C(C2=C(C3=CC=CC=C3C(=O)C2=O)O)SC4=CC=CC=C4
0