formula
stringlengths 2
21
| smiles
stringlengths 4
474
| label
int64 0
1
|
|---|---|---|
C56H108O6
|
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)CC
| 1
|
C20H26O8
|
CC(C)=CCC1=C(C2=CC=C(O)C=C2O)OC2=C([C@H]3C=C(C)C[C@H](C(=O)C4=CC=C5OC(C)(C)CCC5=C4O)[C@@H]3C3=CC=C(O)C=C3O)C(O)=CC(O)=C2C1=O
| 0
|
C26H30O13
|
CC(=O)O[C@@H]1CC2[C@@]3(C)CCCC(C)(C)C3CC[C@@]2(C)C2CC=C(C=O)[C@@H](C=O)[C@]21C
| 0
|
C16H26O8
|
C/C(=C\CO)CC/C=C(\C)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
| 1
|
C24H32BrNO3
|
CC#C/C=C\C=C\C[C@@H](O)/C(Br)=C(C)/C=C/C=C\C=C(\C)[C@H](O)C(C)(C)C(N)=O
| 1
|
C22H28O9
|
CCC[C@@H](NC(=O)CC1=C(C)C2=CC3=C(C=C2OC1=O)OC=C3C1=CC=C(Cl)C=C1)C(=O)O
| 0
|
C46H88O6
|
CCC(C)CCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)C
| 1
|
C19H20N2O3
|
COC1=CC2=C(C=C1OC)CN(C(=O)C1=CC=CC3=C1C=CN3)CC2
| 0
|
C20H23NO5
|
NC(=O)C1=CN([C@@H](CO)CCN2C=CC3=CC=C(NC(=O)CCC4=CC=CC=C4)C=C32)C=N1
| 0
|
C22H32O14
|
CC(C)CC1=CC(C2=C(O)C(=O)C3=C4O[C@H]5[C@@H](CO)[C@H](O)CC[C@H]5[C@H](CCCO)C4=C(O)C=C3O2)=CC(CC2=CC=CC(O)=C2)=C1O
| 0
|
C33H61N5O9
|
CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)C)C(C)C)C(C)C)[C@H](O)CC(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)[C@H](O)CC(=O)O
| 1
|
C32H46O8
|
CC(=O)O[C@@H]1C[C@@H]2N[C@H]1CC[C@H]2O
| 0
|
C29H21ClN2O5
|
CC(=O)[C@@H]1[C@H](C(=O)C2=CC=C3OCOC3=C2)[C@]2(C(=O)NC3=CC=CC=C32)[C@@H]2C=CC3=CC(Cl)=CC=C3N12
| 1
|
C31H40N2O4
|
COCCN(CC1=C(O)C=CC2=C1OC(=O)C(CC1=CC=CC=C1)=C2C)C[C@@H]1CCCN2CCCC[C@H]12
| 1
|
C34H30ClN3O8
|
COC1=CC=CC2=C1OC(=O)C(C1=CC=C(OCC(=O)N[C@@H]3CCOC(C)(C)C3)C=C1)=C2
| 0
|
C31H35N3O6
|
COC1=CC=C(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CC2=CC=CC(OC)=C2)[C@H]4C(=O)NC2CCCCC2)C=C1
| 1
|
C46H63ClN8O12
|
CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@H](CC2=CC=CC=C2)C(=O)N(C)[C@@H](CC2=CC=C(O)C(Cl)=C2)C(=O)N[C@@H](C(C)C)C(=O)O[C@H]1C
| 1
|
C24H23ClN4O4
|
C[C@@]12C[C@@H](CC3=C1[C@@H](OC(=O)C1=CC=CC=C1)[C@H](C1=COC=C1)OC3=O)OC2=O
| 0
|
C21H24N2O3
|
COCCN1C=CC2=C(NC(=O)CCC3=CC=CC=C3OC)C=CC=C21
| 1
|
C38H48O20
|
CC(C)=CCC1=C(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(O[C@H]1O[C@@H](C)[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]1O)C2=O
| 1
|
C30H36N4O4
|
COC1=CC2=C(C=C1OS(=O)(=O)O)C[C@H]1NCCC3=C1C2=C(O)C(OC)=C3
| 0
|
C29H33NO6
|
CSC1=C(CN2C3=CN=CC=C3C3=CC=C(Br)C=C32)N=CN1
| 0
|
C20H32O
|
O=C1C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(C2=CC=C(O)C(O)=C2)OC2=C(O)C(O)=CC(O)=C12
| 0
|
C23H24O9
|
CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@H]3O
| 0
|
C29H48O2
|
C[C@@H]1[C@@H]2[C@@H]3CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@H]1O
| 1
|
C50H96O6
|
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
| 1
|
C48H76O19
|
COC(=O)C1CCN(C(=O)CCNC(=O)N2CCC3=C(C2)NC2=CC=CC=C32)CC1
| 0
|
C22H28O8
|
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3[C@H](OO)C(=O)[C@@H]4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
| 0
|
C26H36O11
|
CC1=C(C2=CC=CC=C2)C2=CC3=C(C=C2O1)OC(=O)C(CC(=O)NC1=CC=CC=C1C(N)=O)=C3C
| 0
|
C20H23NO4
|
COCC1=CC=C2C(=O)C3=C(O)C(COC)=C(O)C=C3C(=O)C2=C1OC
| 0
|
C14H17Cl3O2
|
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O
| 0
|
C36H70O5
|
CCCOP(OCCC)C1=CC=CC=C1OCOC
| 0
|
C16H15NO5
|
COC1=CC=C2C(=C1OC)C(=O)O[C@H]2NC1=CC=C(O)C=C1
| 1
|
C43H52N4O5
|
C/C=C1/CN(C)[C@@H]2CC3=C(NC4=CC=CC=C34)[C@@H](C3=C(OC)C=C4C5=C(NC4=C3)[C@]3(C(=O)OC)C[C@@H]4C[C@H](CC)[C@@H]3[N@@](CC5)C4)C[C@@H]1C2C(=O)OC
| 1
|
C21H25NO3
|
CCCCCCCC(=O)O[C@@H]1C[C@@H](O)/C(C)=C\[C@@H]2O[C@H]3[C@H]4C(C[C@@H](C)[C@@H](OC(C)=O)[C@H]42)[C@@H](C)CO[C@@]13C
| 0
|
C20H32
|
C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3C(C)(C)CCC[C@@]32C)C1
| 1
|
C70H89BrN16O23
|
C=C(C)[C@H](C[C@@](C)(O)[C@H]1CC[C@H](COC(C)=O)CC1)OC(C)=O
| 0
|
C27H36O4
|
CO[C@H]1CC(=O)[C@@H]2[C@@H]3[C@@H]4CC[C@@]5(CC[C@H](CC6=CC=CC=C6O)C5)[C@]3(C)[C@](C)(C4)[C@@]12O
| 1
|
C39H48N8O12S
|
CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)O)C[C@@H](O[C@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
| 0
|
C19H24O3
|
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12
| 1
|
C16H24N4O3
|
O=C(O)[C@@H]1CS[C@@H](C2=CC=CN=C2)N1
| 0
|
C40H42O13
|
COC1=CC=C([C@H]2OC3=C(C=CC(OC)=C3OC)[C@@H](O[C@H]3C4=CC=C(OC)C(OC)=C4O[C@H](C4=CC=C(OC)C=C4)[C@@H]3OC(C)=O)[C@H]2OC(C)=O)C=C1
| 1
|
C12H16N4O4
|
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC
| 0
|
C39H54O17
|
CCCCCCCCCC[C@@H](CC)COC(=O)C1=CC=CC=C1C(=O)OC[C@@H](CC)CCCCCCCCCC
| 0
|
C57H96O6
|
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCC
| 1
|
C20H34O2
|
C=C1CC[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO
| 1
|
C14H18N
|
CN(C)CCNC(=O)CCNC1=NC=NC2=C1N=CN2
| 0
|
C19H24N2O6
|
COC1=CC=C(CCNC(=O)CN2C=C(OC)C(=O)C=C2CO)C=C1OC
| 1
|
C24H21N3O4
|
CC1=C(C)C2=C(O1)C1=C(C=C2C)OC(=O)C(CC(=O)NC2=NC3=CC=CC=C3N2)=C1C
| 1
|
C27H36O7
|
CC(C)=CCC/C(=C/CC[C@@]1(C)C2=C(C(=O)C(C)=C(O)C2=O)[C@@H](O)[C@@H]2[C@@H]1CC[C@]2(C)O)C(=O)O
| 1
|
C30H42O6
|
CCCCC/C=C/C=C/C(=O)OCC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@H]2C1(C)C
| 1
|
C15H12BrNO2
|
C=C/C=C1/C(=O)C(O)=C2C=CCO[C@H]21
| 0
|
C15H26O2
|
CC(C)C(=O)[C@H]1CC[C@]2(O)CCC[C@H](C)[C@@]12C
| 1
|
C23H24O11
|
COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C2C(=O)C=C(C3=CC=C(OC)C(O)=C3)OC2=C1
| 1
|
C20H28O2
|
CC(=O)O[C@H]1C=CC(=O)[C@@]2(C)[C@H]1[C@@H](O)[C@@H](O)[C@@]1(C)C3=CC[C@@H](C4=COC=C4)[C@]3(C)CC[C@H]21
| 0
|
C21H23N3O3
|
COCCC[C@@H]1CC2=CNC=C2C[C@]2(C=CC=C[C@@H]2C)CC[C@@H](OC(C)=O)CC(=O)C[C@@H](C2=CC=C(O)C(OC)=C2)N2C=C3C=CC=C(C3=C2)N(CCC(C)=O)C2=CC1=CC=N2
| 0
|
C30H39N3O5
|
COC1=CC=C(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N([C@H]2CCCC[C@H]2C)[C@H]4C(=O)NC2CCCCC2)C=C1
| 1
|
C23H26O5
|
COC1=CC=C(CCNC(=O)C2=CC=C3C(=C2)C(C)=C(C)N3CC2=CC=CC=C2)C(OC)=C1OC
| 0
|
C56H82O2
|
CC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[C@H](C)CCC/C(C)=C/CC1=C(C)C(=O)C2=CC=CC=C2C1=O
| 1
|
C27H30O13
|
O=C(O)C1=CC(O)=C(O)C=C1C1=CC(O)=C(C2=C(C(=O)O)C=C(O)C(O)=C2O)C=C1C(=O)O
| 0
|
C9H9N3O3S
|
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCC
| 0
|
C34H36N2O12
|
CO[C@H]1O[C@H]2CO[C@H](C3=CC=CC=C3)O[C@@H]2[C@@H](OC(=O)CNC(=O)OCC2=CC=CC=C2)[C@@H]1OC(=O)CNC(=O)OCC1=CC=CC=C1
| 1
|
C18H25Cl4N3O2S
|
C[C@H](C[C@@H](NC(=O)C[C@H](C)C(Cl)Cl)C(=O)N1CCC[C@H]1C1=NC=CS1)C(Cl)Cl
| 1
|
C29H32N4O5
|
COC1=CC=CC2=C1N(C)C(=O)C1=C2OC(C)(C)[C@@H](O)[C@@H]1O
| 0
|
C24H30O12
|
CC1(C)O[C@]2(C)CCC[C@]3(C)CC[C@@H]1C[C@@H]32
| 0
|
C50H96O6
|
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC(C)C
| 1
|
C20H19N3O5
|
CC(C)[C@@H](O)CC[C@@H](C)[C@H]1C[C@H](OS(=O)(=O)O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@H]3[C@H](O)C[C@]12O
| 0
|
C26H46O2
|
CCC1CC[C@H]2[C@]3(C)CC[C@H]4[C@@](C)(CC)CCC[C@]4(C)[C@H]3C[C@H](O)[C@]2(C)OC1
| 1
|
C37H61N3O6
|
C/C=C1/CN2[C@@H]3C[C@@]45C6=CC=CC=C6N[C@]4(O3)[C@]2(C)C[C@]1(C)[C@]5(COC(C)=O)C(=O)OC
| 0
|
C30H38O10
|
COC1=CC(C2=C(O[C@@H]3OC(CO)[C@@H](O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[C@@H]1OC(C)[C@H](O)C(O)[C@@H]1O
| 0
|
C22H25ClN4O2
|
CCN1C2=CC(Cl)=CC=C2C(=O)NC12CCN(C(=O)NCC1=CC=CC=C1)CC2
| 1
|
C10H14N2O5
|
CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N=C1O
| 1
|
C28H34O7
|
COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC)C=C3O2)C(OC)=C1
| 0
|
C20H34O9
|
CO[C@H]1C=CO[C@H](C)[C@H]1O[C@@H]1C[C@@H](O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@@H](C)O1
| 1
|
C15H14O6
|
C=CCCCCC/C=C\[C@@H](O)C#CC#C/C=C/CO
| 0
|
C22H21N3O5
|
CCOC(=O)C1=CC=C(NC(=O)[C@@]23CCC(=O)N2C2=CC=CC=C2C(=O)N3C)C=C1
| 1
|
C23H31N3O4
|
C#CCOC1=CC=C(C(=O)N[C@H]2CN(C(=O)NC3CCCCC3)CCC[C@H]2O)C=C1
| 1
|
C80H68O44
|
CC(=O)OC1=CC(OC(C)=O)=C(OC2=CC(OC(C)=O)=C(OC3=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C3OC3=CC(OC(C)=O)=C(OC4=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C4OC4=CC(OC(C)=O)=C(OC5=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C5OC(C)=O)C(OC(C)=O)=C4)C(OC(C)=O)=C3)C(OC(C)=O)=C2)C(OC(C)=O)=C1
| 1
|
C43H71NO15
|
CO[C@@H]1[C@@H](OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CCC(C)C)C(C)O3)C(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C\C[C@H](C)OC(=O)C[C@H]1OC(C)=O
| 1
|
C22H27NO6
|
COC1=CC=C(C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)C3=C(O)C=C(O)C(CCC(C)(C)O)=C3O2)C=C1
| 0
|
C39H74NO8P
|
C1=CC=C(CN[C@@H]2CO[C@@H]3[C@@H]2OC[C@@H]3NC2=NC=CC(C3=CC=CO3)=N2)N=C1
| 0
|
C22H36O5
|
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC
| 0
|
C22H28N2O
|
C=C1CC[C@@H]([C@@H](C)CC/C=C(\C)C(=O)O)[C@@H]2[C@@H]3[C@@H]4C(=CCC[C@]34C)CC[C@H]12
| 0
|
C13H9ClO2
|
CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC2=CC3=C(C=C2O1)OC(=O)C=C3
| 0
|
C28H26BrN3O4
|
C[C@@H]1O[C@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
| 0
|
C26H38N2O5
|
CC1=CC(C)=C(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C2=CC=CC=C2)C=C[C@@H]3C2=CC=CC=C2)C(C)=C1
| 0
|
C36H48N7O20P3S
|
CC1=CCC2C(C)(C)CCC[C@]2(C)C1CC1=CC(O)=C(O)C(C=O)=C1OS(=O)(=O)[O-].[Na+]
| 0
|
C24H20BrN3O3
|
O[C@@H]1[C@H]2OCC(O2)[C@@H](O)[C@H]1O
| 0
|
C15H24O3
|
C=C1C2C(O)OCC3C2[C@@H](C(C)(C)O)CCC13C
| 1
|
C37H46O14
|
CC(=O)O[C@H]1C[C@]2(C(C)(C)O)C(=C1C)[C@@H](OC(=O)C1=CC=CC=C1)[C@H](OC(C)=O)[C@]1(C)[C@@H](OC(C)=O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]1[C@@H]2OC(C)=O
| 1
|
C15H18O
|
CCCOC(=O)CSC1=NC2=CC=C(NC(C)=O)C=C2S1
| 0
|
C26H37N3O8
|
O=C(C1=CC=C(O)C=C1O)[C@@H](O)CC1=CC=C(O)C=C1
| 0
|
C28H40N6S
|
CN(C)C1=CC=C(NC(=S)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(C3=CC=CC=C3)CC2)C=C1
| 1
|
C17H14O6
|
COC1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(OC)=C2C1=O
| 1
|
C28H44O
|
CCCC(=O)N1CCC2(CC1)NC1=CC=C(C)C(C)=C1N1C=CC=C12
| 0
|
C46H62N2O12
|
CC1(C)O[C@H]2[C@]3(CC[C@@H](CO)C3)C(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](C3=C(C[C@@H]([C@H]4CC[C@H]5[C@H](C=CN6CNC[C@H]56)C4)[C@H](O)CO)OC=C3)OC(=O)[C@H]3O[C@@]312
| 1
|
C48H92O6
|
O=C1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO1
| 0
|
C22H23N3O6
|
CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)C
| 0
|
C42H40O25
|
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1
| 0
|
C23H38O4
|
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C
| 0
|
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