Datasets:
Derify
/
antimalarial-classification

Dataset card Data Studio Files
xet
Community
smiles
string
label
int64
CCN(CC)CCCCOC1=CC=CC2=C1N=CC=C2
0
CC(=O)N(CC1=CC=CC=C1P(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)O
0
CCOP(=O)(CC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=CC(=O)NC2=O)O)OCC
0
COC(=O)C1=C(C[C@@H](N([C@@H]1C2=CC=CC=N2)CC3=CC=C(C=C3)Cl)C4=CC=CC=N4)O
0
C1CC1CNC2=C(C=C(C=N2)C3=CN=CC=C3)C(=O)NCCC4=CC=CC=C4
0
C[C@H]1C(=O)N(C2(N1)CCCCCC2)CCCC(C)NC3=C4C(=CC(=C3)OC)C=CC=N4
0
C1[C@@H]2C(=O)N(CC(=O)N2[C@@H](C3=C1C4=CC=CC=C4N3)C5=CC6=C(C=C5)OCO6)CCCN7C=CN=C7
0
COC1=C(C=CC(=C1)/C=C/C(=O)/C=C/C2=C(C=C(C=C2)F)F)OCC3=CN(N=N3)C4=C5C=CC(=CC5=NC=C4)Cl
0
CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC5=C(C=C4C(=O)O3)OCO5)OC(=O)CCC=C
0
CC(CCNCC1=CC=C(C=C1)Cl)COC2=CC=CC3=C2N=CC=C3
0
COC[C@@H]1CC2=C([C@@H]3N1C(=O)CCC3)N(C4=CC=CC=C24)CC5=CC=CC=C5
0
C1C(N1CC2=CC=CC=C2)CN3C=NC=N3
0
CS(=O)(=O)C1=CC=C(C=C1)CNCCCNCCCCCCCNCCCNCC2=CC=C(C=C2)S(=O)(=O)C.Cl.Cl.Cl.Cl
0
C/C=C/C=C/C1=NC2=C(C=C(C=C2)OC)N3C1=CC=C3
0
CCCN[C@@H](C1=CC=CC=C1)[C@H](CO)OC2=CC=CC=C2
0
CC(=O)NC1=CC(=C(C=C1)O)C(=O)/C=C/C2=CC(=CC=C2)OC
0
C1=CC=C2C(=C1)C=CN=C2NC(P(=O)(O)O)P(=O)(O)O
0
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NO
0
CC(=O)O[C@@H]1CN2CC3=CC4=C(C=C3[C@@]15[C@@H]2C[C@@H](C=C5)OC)OCO4
0
CONC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
0
CC(C)C[C@@H](C(=O)NNC(=O)/C=C/S(=O)(=O)C)NC(=O)OC(C)(C)C
0
C1=CC=C(C(=C1)O)SSC2=CC=CC=C2O
0
COC1=C(C2=C(C=C1)C3=C4C(=C(C5=C3[C@@H](C2)NCC5)OC)OCO4)OC
0
C1=CC=C2C(=C1)C(C(=O)NC2=O)C(=O)NC3=CC=C(C=C3)Cl
0
COC1=CC=C(C=C1)SC[C@@H]2CO[C@@](O2)(CCC3=CC=C(C=C3)Cl)CN4C=CN=C4.Cl
0
CC1=CC=CC=C1NC2=NC(=NC3=CC=CC=C32)C(Cl)(Cl)Cl
0
C1CC1CNC(=O)C2=C(CSC2=NC3=CC4=CC=CC=C4C=C3)O
0
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@@H](C3)[C@]5(C4)CO5)(C)C(=O)OC
0
COC1=CC=C(C=C1)/C=C/[C@H]2[C@H]3CC4=C(C=CC=C4OC)O[C@]3(OC5=C2C(=CC=C5)OC)C6=CC=C(C=C6)OC
0
CC1=CC=C(C=C1)CC(=O)NC2=C(C=C(C=C2)NC(=O)CCC3=CC=CC=C3)C(=O)C4=CC=CC=C4
0
C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1([C@@H](C[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H](C4(C)C)O)OC)C)O)C)C
0
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)NC3=CC=CC=C3Br
0
C1=CC2=C(C=C1F)C(=O)C(=O)N2CC3=CN=NN3CCNC4=C5C=CC(=CC5=NC=C4)Cl
0
C1=CC=C(C=C1)COCC(CNC2=CC=CC=N2)O
0
COC1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC(=C(C=C2)OCC3=CN(N=N3)C4=C5C=CC(=CC5=NC=C4)Cl)OC
0
CCCCNC(=O)CNC(=O)[C@@H](C(C)(C)CO)O
0
C1=CC(=CC(=C1)Cl)CC(O)(P(=O)(O)O)P(=O)(O)O
0
C[C@@]12CCC[C@@]([C@H]1CC[C@]34C2=CC[C@H](C3)C(=C)C4)(C)C(=O)O
0
CC1=C(C(=NC(=N1)N)N)C2=CC=CC=C2
0
C1CN(CCC1O)CC2=CN(N=N2)C3=C4C=CC(=CC4=NC=C3)Cl
0
COC1=CC=CC=C1/C=C/C(=O)/C=C/C2=CC=CC=C2OC
0
COC1=C(C2=C(C=C1)[C@H]([C@H]3C4=C([C@H]([C@H](C[C@]42CCN3)O)O)OC)O)O
0
COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC=CC3=CC=CC=C32)OC
0
CC(=O)NC1=CC(=C(C=C1)O)C(=O)/C=C/C2=CC=CC=C2OC
0
CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2CO[C@@](O2)(CCC3=CC=C(C=C3)Cl)CN4C=CN=C4
0
CCN1C=CC(=NC2=CC=CC(=C2)CCC3=CC=CC=C3)C(=C1)Cl.C(F)(F)(F)S(=O)(=O)O
0
C[C@H](CC1=C2C3=C(C(=C(C4=C3C5=C6C2=C(C(=O)C=C6OCOC5=CC4=O)C(=C1OC)O)O)OC)C[C@@H](C)OC(=O)C)O
0
CC(C)C(=O)O[C@@H]1CN2[C@@H]3[C@]1(C=C[C@H](C3)OC)C4=CC5=C(C=C4C2OC(=O)C(C)C)OCO5
0
COC1=C(C=C(C=C1)C2=CC(=O)OC3=C2C(=C(C=C3)OC)OC)OC
0
CCCCOC1=C(C(=O)C1=O)NC2=CC=C(C=C2)C(C)(C)C
0
CC(C)(C)C1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)C(C)(C)C
0
CC1=C(C=C(C=C1)N=C2C(=C(CS2)O)C(=O)OCC3CC3)C
0
CC1=CC=C(C=C1)N(SC(Cl)(Cl)Cl)S(=O)(=O)C2=C(SC(=C2)Cl)Cl
0
CC1=CC=C(C=C1)/C=C/C(=O)C2=C(C(=C(C=C2)OC)OC)OC
0
CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)C
0
CC(C)C[C@@H](C(=O)NN(CCC1=CC=CC=C1)C2=C(C(=O)C2=O)OC)NC(=O)OCC3=CC=CC=C3
0
CCN(C)C1=C(C=CC=C1C2=CC3=C(C=C2C(=O)O)OCO3)C=C
0
CCOC(=O)C1=CN=C2C(=C1NCCCCNS(=O)(=O)C3=CC=CC=C3)C=NN2C4=CC=CC=C4
0
COC1=C(C=C(C=C1)C(=O)/C=C/C2=C(C(=CC=C2)Cl)Cl)OC
0
CC1=CC(=CC=C1)C2OOC(OO2)C3=CC=CC=C3C
0
COC1=CC(=C(C=C1/C=C/C(=O)C2=CC=C(C=C2)/C=C/C3=CC=CC=C3)OC)OC
0
CC1(OC(=O)C(=CC2=CC(=C(C=C2)OCC3=CC=CC=C3)OC)C(=O)O1)C
0
CCN(CC)CCCSC1=C2C=CC(=CC2=NC=C1)Cl
0
COC1=CC=CC=C1NC2=NC(=NC3=CC=CC=C32)C(Cl)(Cl)Cl
0
CC1=C(C(=O)N2C=CC=CC2=N1)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F
0
CN(CCCC1=CC=CC=C1)CCCC(O)(P(=O)(O)O)P(=O)(O)O
0
COC1=CC=C(C=C1)C(C2=CN=CC=C2)SC3=NC4=CC=CC=C4S3
0
C1CCN(C1)CC2=CC=C(C=C2)C(C3=CC=CC=C3)(C4=CC=C(C=C4)Cl)O
0
C1=CC=C2C(=C1)C(=O)/C(=C/C3=CC(=CC=C3)C4=CN=C(C=C4)N)/O2
0
CC(C)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3
0
CC1=C(N=CN1)CSCCNC(=NC)NC#N
0
COC1=C(C=CC=N1)C2=C(N=CC(=C2)C3=CC=C(C=C3)S(=O)(=O)C)N
0
CCCCCCCC/C=C\CCCCCC(CC1C[C@H]2C[C@@H](O1)CC(=O)O2)O
0
C1=CC2=C(C=CC(=C2)OCCCCNCC3=CC=C(C=C3)Cl)N=C1
0
COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC(=CC=C2)OCC#C)OC
0
CN1CCC2=C([C@@H]1C[C@H]3C[C@H]4C5=C(CCN4C[C@@H]3C=C)C6=CC=CC=C6N5)NC7=CC=CC=C27
0
CN(C)C1=C(C=CC=C1C2=CC3=C(C=C2C(=O)O)OCO3)C=C
0
CCCCOC1=C(C(=O)C1=O)N2CCC(CC2)NC3=C4C=CC(=CC4=NC=C3)Cl
0
CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)[C@H]([C@@]4(CC3)C)[C@H]5CC(OC5)O)C)C
0
CCNCC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O
0
CCCCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
0
C1=CC(=C(C=C1/C(=N/O)/N)O)O
0
C1=CC(=C(C=C1C(=NO)N)O)O
0
CN1C2=C(C=C(C=C2)Br)C=C3C1=NC4=CC=CC=C43
0
CN(C)C(=O)C1C(C2C3=CC=CC=C3C1C4=CC=CC=C24)C(=O)OC
0
CN(C)C1=CC=C(C=C1)CN(C)CC2=CC=CC(=C2)CN
0
C1=CC(=CC=C1/C=C/C(=O)C2=CC=C(C=C2)C#N)Cl
0
CN1C(=NN=C1SCC2=NC(=NO2)C3=CC(=C(C=C3)OC)OC)C4=CNC5=CC=CC=C54
0
CCOC(=O)C1=C(CSC1=NC2=CC(=CC(=C2)Cl)Cl)O
0
COC1=CC=CC2=C1O/C(=C\C3=C(C=C(C=C3)Cl)Cl)/C2=O
0
C[C@@H](C1=CC=CC=C1)N2[C@H]([C@H](C2=O)OC3=CC=CC=C3)C4=CC=C(C=C4)Cl
0
COC1=C(C(=C(C=C1)C(=O)/C=C/C2=CC3=CC=CC=C3N=C2)OC)OC
0
C1=CC=C2C(=C1)C(=O)/C(=C/C3=CC(=CC=C3)Br)/O2
0
CC(=O)OC1=CC=C(C=C1)/C=C/C(=O)OCC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=CC=C4O
0
CC(C1=CC=CC=C1OC)NCC(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl
0
COC1=C2C(=CC(=C1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)O
0
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
0
COC1=C(C(=CC=C1)OC)C(=O)/C=C/C2=CC=CC3=CC=CC=C32
0
CC(=C)[C@H]1CCC(=CC1)COCC#C
0
C1CCN(C1)CC2=CC=C(C=C2)C(=O)NCCCNC3=NC4=CC=CC=C4N3
0