formula
stringlengths 2
21
| smiles
stringlengths 4
474
| label
int64 0
1
|
|---|---|---|
C47H90O6
|
CC(=O)O[C@@H]1[C@H](C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)C[C@H](O)C(=O)[C@]4(C)[C@@H]([C@@H]1O)[C@@]32C
| 0
|
C38H49NO12S
|
CO[C@H]1/C=C/O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](CC(=O)O)[C@@H]1C)C(SC)=C(O)C4=C3C2=O
| 1
|
C26H28N2O9
|
CC[C@H](C)[C@@H]1/N=C(\O)[C@H](CC2=CC=C(OC)C(Cl)=C2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2O)/N=C(\O)[C@H](CCCNC(=N)N)/N=C(/O)[C@@H](NC(=O)[C@@H](COS(=O)(=O)O)OS(=O)(=O)O)[C@@H](C)OC1=O
| 0
|
C59H110O5
|
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
| 1
|
C25H44N6O9S2
|
COC1=C2CCN(C)[C@H]3C2=C(C2=CC=CC=C2[C@@H]3O)C2=C1OCO2
| 0
|
C51H98O6
|
O=C([C@H]1COC2=CC=CC=C2O1)N1C[C@@H]2C[C@@H](C1)C1=CC=C([N+](=O)[O-])C(=O)N1C2
| 0
|
C17H16O5
|
COC1=CC(C2=COC3=CC=C(O)C=C23)=CC(OC)=C1OC
| 1
|
C21H28N6O
|
C=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2CN1C=C(C2=CC=CC(N)=C2)N=N1
| 1
|
C26H30N2O2S
|
CC1(C)C[C@H](NC(=O)C2=CC=CS2)[C@]2(CCC(=O)N3CCCC3)CC[C@@](C)(O)C[C@@H]12
| 0
|
C30H36NO5
|
COC1=C2OCOC2=CC2=C1[C@H](C#C[C@]1(C)CC[C@H]3[C@@H](O1)C1=CC=CC=C1OC3(C)C)[N+](C)(C)CC2
| 1
|
C18H19N5O2S
|
C=CCN(C(=O)CSC1=NC2=C(N=CNC2=O)N1CC)C1=CC=CC=C1
| 1
|
C18H25NO4
|
COC(=O)N1CCC2(O)CCCCC2[C@@H]1C1=CC=CC=C1OC
| 1
|
C29H48O2
|
C=C(C)[C@@H]1CC[C@]2(CO)CC[C@@H]3[C@H](CC[C@H]4[C@@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@]43C)[C@H]12
| 1
|
C11H9NO2
|
O=C1ON[C@@H]2CC3=CC=CC=C3C=C12
| 1
|
C16H24O4
|
C=C(C(=O)OC)[C@H]1CC(C)(C)[C@@H]1C[C@H](O)C(=C)[C@@H]1CO1
| 1
|
C20H18N4O3S
|
N#CC1=CC=C(NC(=O)O[C@H]2COCCN(C3=NC4=CC=CC=C4S3)C2)C=C1
| 1
|
C28H46O4
|
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C1=CC[C@H](C(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)CC1
| 1
|
C37H70O6
|
CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC
| 1
|
C55H106O6
|
CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
| 1
|
C62H90N13O14P.CN.Co
|
COC1=CC=C(C2N3C[C@]4(C)CN2C[C@](C)(C3)[C@@H]4N)C=C1
| 0
|
C23H25N3O8S.Na
|
CN(C)CCC1=CN([C@@H](C2=CC=C(O)C(O)=C2)[C@H]2OC3=CC=C(/C=C\OS(=O)(=O)[O-])C=C3O2)C=N1.[Na+]
| 1
|
C25H32ClN5O7
|
C/C=C(\C)CO[C@H]1[C@]2(C)C[C@@]34O[C@]5(CC)OC6([C@@H]7CC(=O)O[C@@H](C8=COC=C8)[C@]7(C)CC[C@]6(O5)[C@]3(C)[C@H]2CC(=O)OC)[C@H](O)[C@@]14OC(C)=O
| 0
|
C27H32O13
|
CC1=C2O[C@]3(O)C=C2C(=C(O)C1=O)[C@@H]1O[C@H](CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@@H]3C)[C@H](C)[C@H](O)[C@H]1C
| 0
|
C20H30O3
|
OC[C@@H]1O[C@H](OC2=CC=C([C@@H]3OC4=CC(O)=CC(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)=C4C[C@H]3O)C=C2O)[C@@H](O)[C@H](O)[C@H]1O
| 0
|
C19H27N3O4S
|
CC(C)C1=CC=C2OC[C@@H]3CN(S(=O)(=O)C4CC4)CCN3CC(=O)NC2=C1
| 1
|
C19H22O5
|
OC1=CC=C(CC[C@H]2C[C@H](O)[C@H](O)[C@@H](C3=CC=C(O)C=C3)O2)C=C1
| 1
|
C20H33NO3
|
C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(N3C=NC4=CC=CC=C43)=CC[C@@H]12
| 0
|
C21H32O8
|
CC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O
| 1
|
C48H56N2O7
|
NCOC1=CC(CCC(=O)C[C@H](O)[C@@H]2C=C[C@H]3C[C@H](CC4=CC=CC=C4)[C@@H]2C2=CC(O)=C(O)C(O[C@H]4C[C@@H](CC5=CC=CC=C5)NCC45CCCC5)=C23)=CC=C1O
| 1
|
C61H108O6
|
CCCCC1=CC(=O)OC2=C(C)C(O[C@H](C)C(=O)N3CC[C@]4(O)CCCC[C@@H]4[C@@H]3C3=CC=C(Cl)C=C3)=CC=C12
| 0
|
C23H27NO6
|
OC1=CC=C(C2=[O+]C3=C(O)C(O)=CC=C3C=C2O)C=C1O.[Cl-]
| 0
|
C30H48O2
|
COC1=CC2=C(C=C1O)CCN1[C@@H](CC3=CC=C(O)C=C3)C3=CC(O)=C(O)C=C3C[C@@H]21
| 0
|
C18H34O3
|
COC1=CC=C2C(=C1OC)C(=O)N1[C@@H]2SC[C@H]1C(=O)O
| 0
|
C57H94O28S
|
CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCC=CC/C=C\C/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC
| 0
|
C17H18O5
|
COC1=CC([C@H]2OC3=CC(OC)=C(O)C=C3[C@@H]2C)=CC=C1O
| 1
|
C11H22O2
|
COC1=CC=C(OC)C([C@H]2C[C@]3(C)NC(=O)[C@H]2C(=O)N3)=C1
| 0
|
C26H36O11
|
C=NC1=C2C=NON2C=C1
| 0
|
C26H26N2O2S2
|
O=C1C(C2=CC=CC=C2Cl)=COC2=CC(OCC3=CC=CC(Cl)=C3)=CC=C12
| 0
|
C28H24ClN3O3
|
O=C1[C@@H]2[C@H](CC3=CC=CC=C3)N[C@@]3(C(=O)NC4=C(Cl)C=CC=C43)[C@@H]2C(=O)N1CCC1=CC=CC=C1
| 1
|
C33H52O10
|
C[C@@H]1[C@@]2(CC[C@@H](CO)CO2)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]21O
| 1
|
C29H39NO6
|
CC(C)C[C@H](NC(=O)[C@H](O)[C@@H]1OC(=O)C[C@H]1N)[C@H]1CC2=CC=CC(O)=C2C(=O)O1
| 0
|
C28H39NO
|
COC1=CC=C(NC2=NC(=O)N(C3=C(C4=CC=CC=C4)OC(C4=CC=CC=C4)=N3)C=C2)C=C1
| 0
|
C15H21NO9S2
|
NC(=O)NCCC[C@@H](NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21)C(=O)O
| 0
|
C39H57N3O9
|
C[C@H](O)CNC1=C2[C@@H]3[C@H](C=C[C@H](C4=CC=C(N)N=C4)C[C@@]34C[C@H](O)[C@H](O)C[C@H]4C1=O)C[C@]1(C)[C@@H]([C@@](C)(O)[C@H](O)[C@@H]3OC[C@@H](C)[C@@H]3CO)CC[C@@]21O
| 1
|
C44H44O20
|
C=C1C[C@@H](O)[C@@H](Br)C(C)(C)[C@@]12CC[C@](C)(Br)[C@@H](Cl)C2
| 0
|
C30H29NO6
|
CC1=C(CC2=CC=CC=C2)C(=O)OC2=C(C)C(O[C@H](C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)=CC=C12
| 1
|
C25H28O7
|
O=C(COC1=CC=C2C=CC(=O)OC2=C1)NCCCN1C=CN=C1
| 0
|
C27H30N4O5
|
CCN1C[C@]2(COC(=O)C3=CC=CC=C3NC(=O)C(C)CC(N)=O)CC[C@H](OC)C34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@@H]32)[C@@H]14
| 0
|
C22H22N4O2
|
COC1=CC2=C(C=C1OC)C(C1=CC=C(C3=CC=C(Cl)C=C3Cl)O1)=[NH+]CC2
| 0
|
C30H37ClN2O4
|
COCCCN(CC1=C(O)C(Cl)=CC2=C1OC(=O)C=C2C1=CC=CC=C1)C[C@@H]1CCCN2CCCC[C@H]12
| 1
|
C21H31N3O2
|
CCCCCC1=CC=C(C(=O)OC[C@H]2CCC[N@@+]3(C)CCCC[C@@H]23)C(=O)O1
| 0
|
C13H14O5
|
CC1=CC(=O)C[C@H](CC2=CC(C)=C(C(=O)O)O2)O1
| 1
|
C23H24O9
|
CC1=C[C@@H]2[C@@H](CCC[C@@H]2O)[C@@](C)(C(=O)C2=C(O)CNC2=O)[C@@H]1/C=C/[C@H](C)[C@@H](O)/C(C)=C/C[C@@H](O)/C=C/[C@@H](C)[C@@H](O)/C=C/C[C@@H](O)/C(C)=C/C[C@H](O)C[C@@H]1CCCN1C(=N)N
| 0
|
C25H33N5O3
|
O=C(C[C@@H]1NC(=O)N(CCC2=CNC3=CC=CC=C23)C1=O)NC[C@@H]1CCCN2CCCC[C@H]12
| 1
|
C24H28O11
|
COC1=CC=CC2=C1C(=O)O[C@@H]2O
| 0
|
C51H54N4O13
|
CN[C@@H]1[C@@H]2C=C[C@H]3[C@H](C[C@@H]4C5=CC=CC=C5C=C(C5=CC(O)=CC=C5C5=CC(=O)C6=C(O)C(O)=C(O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@@](O)(CN=C(N)N)[C@H]7O)C=C6O5)[C@@H]4[C@@]13C=O)[C@H]2[C@@H]1C=CC[C@@H](C)C1
| 1
|
C26H32N4O4
|
O=C(NC1=CC=C2[C@@H]3C[C@@H](CN(C(=O)COC4=CC=CC=C4)C3)CN2C1=O)NC1CCCCC1
| 1
|
C59H94O29S
|
C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@]45OC[C@]3(C(=O)C[C@]12C)[C@@H]4CC[C@H](O)[C@@H]5C)C(=O)O
| 0
|
C21H23N5O3
|
COC1=CC2=C(C=C1OC)CN(C(=O)[C@H](CC1=CC=CC=C1)N1C=NN=N1)CC2
| 1
|
C21H18O13
|
O=C(O)C1O[C@@H](OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C(O)=C2)O3)C(O)[C@@H](O)[C@@H]1O
| 1
|
C26H31N3O4
|
COC1=CC2=C(C=C1OC)CC(=O)N(CC(=O)N1CCN(C3=CC=C(C)C=C3C)CC1)C=C2
| 1
|
C14H9N3O4
|
CC(C)=CCC/C(C)=C/C=C/C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=CCCC1(C)C
| 0
|
C22H27NO2
|
CN1[C@@H](C[C@H](O)C2=CC=CC=C2)CCC[C@H]1CC(=O)C1=CC=CC=C1
| 1
|
C23H17Br2N3O2
|
O=C(CCC1=CC=C2OCCC2=C1)NCCC1=CNC=N1
| 0
|
C16H22O2
|
COC1=CC=CC=C1C(=O)N1CCC[C@@H]1CO
| 0
|
C19H27N3O3
|
CNCCOC1=CC(C[C@H](/C=C/C(=O)CCC2=CC=C(O)C(OC)=C2)C(C)C)=CC(NC(=N)NC)=C1O
| 0
|
C26H30O13
|
COC(=O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2C(CO)=C[C@H](OC(=O)/C=C\C3=CC=C(O)C=C3)[C@@H]12
| 1
|
C18H26O4
|
CC1=C(C=O)[C@H]2[C@@H](C(C)C)CC[C@]1(C)[C@H]2/C=C/[C@@H](O)C(=O)O
| 1
|
C29H28N4O3
|
CC[C@@H]1CC2=CC(O)=C(O[C@H]3C[C@@H](CC4=CC=CN4)C4=CC=NC(N)=C4CSSC[C@H](CO)[C@@H]3O)C=C2[C@H]2C[C@@H](O)[C@@H]3[C@@H](C#C[C@](CCO)(CC4(C5=CC=CC=C5)CCCCC4)C[C@@H](O)CC[C@@H]3O)C=C12
| 0
|
C8H8ClNO
|
CC(=O)NC1=CC=C(Cl)C=C1
| 1
|
C33H40O20
|
CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC[C@]4(C)C(C)=CCC[C@H]4[C@]3(C)CC[C@@]2(C)C1
| 0
|
C18H14O7
|
CCCC(=O)C1=C(O)C=C(O)C2=C1C(=O)C1=CC(O)=CC(O)=C1C2=O
| 1
|
C4H10N2O
|
CCN(CC)N=O
| 1
|
C18H23N3O3
|
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
| 0
|
C17H22N2O4
|
CC[C@@H](C)[C@H](NC(=O)CN1C=CC2=CC(OC)=CC=C21)C(=O)O
| 1
|
C61H104O6
|
CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
| 1
|
C29H35N3O4S2
|
COC1=CC=C(CNC(=O)[C@@H]2CCC(=O)N2[C@H]2OC(=O)C3=C2C=CC(OC)=C3OC)C=C1
| 0
|
C15H24O
|
COC1=CC=C(C2=COC3=C4C(=CC(OC)=C3C2=O)OC(=O)C[C@H]4C2=CC=C(OC)C(OC)=C2OC)C=C1
| 0
|
C22H25N3O6
|
CC1=COC2=C(C)C3=C(C=C12)C(C)=C(CC(=O)NCCCN(C)C)C(=O)O3
| 0
|
C16H20ClN3O3
|
CC1=CC(=O)C(O)=C(C2(CC(=O)NCC(=O)NC3=CC=C(C(N)=O)C=C3)CCOCC2)O1
| 0
|
C19H26O10
|
C[C@](O)(CC(=O)O)CC(=O)OC[C@@H]1O[C@@H](OCC2=CC=CC=C2)[C@@H](O)[C@@H](O)[C@H]1O
| 1
|
C80H97N3O9
|
C[C@@H]1C[C@@]23C[C@@H]4[C@@H](O[C@@H]5CC[C@H]6CCC[C@@]64[C@H]5CO)[C@@H]4[C@H]2C2=C(O)C(OC5CCCC5)=CC5=C2C#CCC2C[C@]4(CO)C=C3[C@](/C=C/[C@H]3C[C@H]4C[C@]6(CO)C=CCC[C@@H]6C(CO)=C4C(=O)C[C@@H]53)(C1)C1=CC(=CC(O)=C1)CC1=CC(=CC=C1)C1(CCCCC1)NC(N)=N2
| 1
|
C35H56O9
|
CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO[C@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)CO)[C@H](O[C@H]4O[C@@H]([C@@H](O)CO)[C@H](O)[C@H]4O)[C@H]3O[C@H]3O[C@@H]([C@H](O)CO)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
| 0
|
C20H30O2
|
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)[C@H](O)CCCCCCCCCCCCC
| 0
|
C27H22ClNO2
|
CC(C)C1=CC=C2C(=C1)[C@H]1C3=CC=CC=C3[C@H]2[C@@H]2C(=O)N(C3=CC=CC=C3Cl)C(=O)[C@H]12
| 1
|
C24H29NO4
|
COC1=CC=C(OC)C([C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)C2=CC=CC=C2)=C1
| 1
|
C14H21ClO9
|
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H](Cl)[C@H](O)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O
| 1
|
C20H20N2O3
|
COC1=CC=CC=C1C(=O)N1CC[C@]2(C1)C(=O)N(C)C1=CC=CC=C12
| 1
|
C22H30O3
|
C[C@]12CCC(=O)C=C1CC[C@@H]1C2CC[C@@]2(C)C1CC[C@@]21CCC(=O)O1
| 1
|
C10H12O4
|
O=CC1=C[C@@H](O)[C@]2(CCOC2=O)CC1
| 1
|
C21H16N2O5
|
COC1=CC=C([C@@H]2C(C#N)=C(N)OC3=C2C(=O)OC2=CC=CC=C32)C=C1OC
| 1
|
C20H32O3
|
C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CCC13CC(CO)C(CC[C@H]12)C3
| 1
|
C24H28ClN3O4
|
CCOC(=O)N1CCC2(CC1)N=C(C1=CC(Cl)=CC=C1O)C[C@@H](C1=CC=C(OC)C=C1)N2
| 1
|
C57H106O6
|
CCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCC
| 1
|
C15H20O4
|
CC1=C(C=O)[C@@H](OC(=O)/C=C(\C)CO)C=CC1(C)C
| 1
|
C27H30O15
|
C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@H](O)[C@H]1O
| 1
|
C46H49N3O12S2
|
CCC1=CC=CC=C1/C=C/C[C@H](C)[C@@H]1CNC[C@]2(O)[C@H](OC3=CC=C4C(=O)C(C5=CC=C(O)C=C5)=C(C(N)=O)OC4=C3)O[C@H](C(=O)O)[C@@H](O)[C@]2(C=O)OCSSC[C@@H]1C1=CNC=C1
| 1
|
C22H27NO6
|
CC(C=CC(O)=C1C(=O)CNC1=O)=C[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C(=O)C=C2C)[C@@H]1C
| 1
|
C19H24Cl4N2O2
|
O=C(NC(OC[C@@H]1CCCN2CCCC[C@H]12)C(Cl)(Cl)Cl)C1=CC=C(Cl)C=C1
| 1
|
C52H65N5O8
|
C=C(C)C(=O)O[C@@H]1C=C(C=O)CCCC(=C)[C@H](O)[C@H]2OC(=O)C(=C)[C@@H]21
| 0
|
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