formula
stringlengths 2
21
| smiles
stringlengths 4
474
| label
int64 0
1
|
|---|---|---|
C56H75N9O9S2
|
CNCC1=CC(O)=CC([C@]23CC[C@]45C[C@@]6(CCO)[C@H](CCC7=C([C@@H](C[C@@H](O)[C@H]8O[C@]8(C)[C@H]8CCC[C@@H]8C8=CC=CC(N)=C8)[C@H]8CCC[C@@H](CO)C8)C(=O)C[C@@]76C)[C@](C)(C2)[C@@H]4[C@@](C)(CCCC[C@](C)(O)CN5)C3=O)=C1
| 0
|
C23H28N2O4
|
CC(C)(C)C(=O)NC1=CC=C([C@H]2OCC(=O)N(CC3=CC=CC=C3)[C@@H]2CO)C=C1
| 1
|
C20H23NO12
|
COC1=CC2=C(C=C1OC)[C@H](C)N(C)CC2
| 0
|
C13H15N
|
CC(C)(C)CC(=O)NC1=CC=C([C@@H](O)[C@H]2COCC(=O)N2CC2=CC=CC=C2)C=C1
| 0
|
C46H74O17
|
C=C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC2=CC(C(C)=O)=CC=C2O1
| 0
|
C42H44O19
|
COC1=CC(/C=C/C(=O)OC[C@H]2O[C@@](COC(=O)/C=C/C3=CC=C(O)C=C3)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)[C@@H](O)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C=C2)=CC=C1O
| 1
|
C32H28N2O5
|
CC(=O)OC[C@H]1O[C@H]2OCCO[C@@H]2[C@H](OC(C)=O)[C@@H]1OC(C)=O
| 0
|
C14H18O5
|
COC1=CC=C2C(=C1OC)O[C@H]1C3=CC=C4O[C@]5(CNC4=C3OC[C@@H]21)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O
| 0
|
C15H17N3O4
|
NC(=O)C1=CC=C(OC[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)C=C1
| 1
|
C22H26O7
|
CCCC1=CC2=C(CO1)C(=O)[C@@](C)(OC(=O)C1=C(C)C=C(OC)C=C1O)[C@@H](O)C2
| 1
|
C50H80N4O12
|
CC[C@@H]1C[C@@]2(C(=O)O)CC[C@](C)(CO)C[C@H]2C2=CC[C@@H]3[C@@]4(C)[C@H](C[C@H]5[C@H]([C@H](CCCN)C6=CNC=N6)NC(=O)[C@@H]5CO)[C@@H](O)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)[C@H]4CC[C@@]3(C)[C@@]21C
| 1
|
C21H17BrN2O3
|
C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@H](C)[C@@H](OC(C)=O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C
| 0
|
C18H24O3
|
CN(C)C1=CC=C(CC[C@@H]2CCC3=CC=CC=C3N2N=O)C=C1
| 0
|
C21H22O4
|
COC1=C([C@@H]2COC3=CC(O)=CC=C3C2)C=CC2=C1C=CC(C)(C)O2
| 1
|
C22H25N3O2
|
CC1=CC=CC(C(=O)N2CCC3(CC2)NC(=O)C2=CC(C)=CC=C2N3C)=C1
| 1
|
C30H50O
|
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12
| 1
|
C22H22O7
|
CC(C)CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C
| 0
|
C25H36O
|
C[C@H]1CC=C[C@](C)([C@@H]2C[C@H](CC3=CC=CC(O)=C3)CC3(CCCC3)C2)C1
| 1
|
C9H10O3
|
C=C(/C=C/C=C(/CO)[C@]12CC[C@]3(CCCO)/C(=C(/C)C=O)CC[C@@](C)(O)[C@@]3(CC1)[C@@H]2O)CCC=C(C)C
| 0
|
C15H19BrO
|
C/C=C(\C)C(=O)O[C@H]1C(=O)C(CO)=C[C@H](O)[C@@H]1C(C)C
| 0
|
C61H100O6
|
CC1=CC2C(CC1)[C@@](C)(O)CC[C@H]2C(C)C
| 0
|
C52H100O6
|
CC(=O)C1=C(O)C(C)=C(O)C2=C1OC1=CC(=O)/C(=C(/C)NCCC(=O)N3C[C@H]4C[C@@H](C3)C3=CC=CC(=O)N3C4)C(=O)[C@@]12C
| 0
|
C57H84O7
|
CC1(C)[C@H](CC2=NOC(COC3=CC=CC=C3)=C2)C[C@@H]1NCC1=CC=CC=N1
| 0
|
C22H37N5O3
|
COC1=CC=C2C(=O)C(C3=NOC=C3)=COC2=C1
| 0
|
C15H13NO4
|
N#CCCN1C=CC(=O)O1
| 0
|
C65H106O6
|
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
| 1
|
C27H32N2O6
|
CCOC(=O)C1=C/C(=C\CN2C=CN=C2)C2=C(C=C3O[C@H]([C@@](C)(O)C4CCCC4)CC3=C2OC)O1
| 1
|
C27H38O11
|
COC1=C(C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)[C@]4(C)[C@@H](C1=O)[C@@]32C
| 1
|
C27H29N5O5
|
O=C1[C@@H]2CC3=C(NC4=CC=CC=C34)[C@@H](C3=CC=CC([N+](=O)[O-])=C3)N2C(=O)CN1CCCN1CCOCC1
| 1
|
C31H36O16
|
C=C1CC[C@@H](C(C)C)[C@@H]2C[C@H](C)[C@H](O)C[C@@H]12
| 0
|
C20H30N4O3
|
CC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)C3=CC=CC=C3)[C@H](OC(=O)C3=CC=CC=C3)[C@]3(C)[C@@H](OC(C)=O)[C@@H](O)C[C@@](C)(O)[C@@]13OC2(C)C
| 0
|
C11H14N2O
|
O=CN1CCCC[C@@H]1C1=CC=CN=C1
| 1
|
C17H23N3O2
|
COC1=CC=C2N=C([C@H]3CCN(C4CCOCC4)C3)NC2=C1
| 1
|
C24H24O4
|
CC1=CC(OCC(=O)O)=CC(C)=C1CC1=CC=C(O)C(CC2=CC=CC=C2)=C1
| 1
|
C45H59N3O7
|
CC[C@H]1/N=C(\O)[C@@H](NC(=O)C2=NC=CC=C2O)[C@@H](C)OC(=O)[C@H](C2=CC=CC=C2)/N=C(\O)[C@@H]2CC(=O)CCN2C(=O)[C@H](CC2=CC=C(N(C)C)C=C2)N(C)C(=O)[C@@H]2CCCN2C1=O
| 0
|
C30H26O10
|
CC1=C[C@@H](CNCC2=CC=NC=C2)[C@H](C(C)C)C[C@H]1CC1=NN=C(C2=CN=CN2C)O1
| 0
|
C38H60O17
|
C=C[C@@](C)(CCC=C(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](C)[C@H](OC(=O)/C(C)=C/CC[C@@](C)(C=C)O[C@@H]2O[C@H](CO)[C@H](O)C(=O)[C@@H]2O)[C@@H](O)[C@@H]1O
| 1
|
C30H30O8
|
COC(=O)C1=C[C@]23C[C@@H](C)CC[C@@H]2[C@]2(C)[C@H]1C(=O)[C@@H](C(C)C)C[C@]2(O)O3
| 0
|
C23H24O12
|
NC[C@@H]1CC[C@H](N)[C@@H](O)O1
| 0
|
C36H32O16
|
COC(=O)[C@]12C[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H](OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(O1)[C@@H](COC(=O)/C=C/C1=CC=C(O)C(O)=C1)O2
| 1
|
C61H100O6
|
CCN1C(=O)CC[C@H]1C1=NC(CNC(C)C)=NO1
| 0
|
C79H118O38
|
COC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H]5O)[C@H]4O)[C@@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)O[C@@H]2C)C=C1
| 1
|
C14H18N2O3S
|
O=S1(=O)N[C@@H]2CN(CC3CC3)C[C@@H]2OC2=CC=CC=C21
| 1
|
C16H18N4O2
|
CN1C(=O)C2=CC=C(C3=CN(C)N=C3)C=C2O[C@H]2CNC[C@H]21
| 1
|
C16H22N4O4
|
COC1=CC([C@@H]2[C@@H]3[C@H](C)NC(=O)N(C)[C@@H]3NC(=O)N2C)=CC=C1O
| 1
|
C25H34O5
|
C/C=C(/C)C(=O)OC[C@@]1(C)[C@@H]2[C@H]3C(=O)C=C(C)[C@@H]2[C@@]3(C)CC[C@@H]1OC(=O)/C(C)=C\C
| 1
|
C43H48O26
|
COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](OC4=C(C5=CC=C(O)C(O)=C5)OC5=CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)=CC(O)=C5C4=O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)=CC(O)=C1O
| 1
|
C21H22O6
|
CC1=CC[C@@H]2[C@](C)(CO)CCC[C@]2(CO)[C@@H]1CO
| 0
|
C19H20ClN3O3S2
|
COC1=CC=C([C@@H]2CC(C3=CC(Br)=CC=C3O)=NN2)C=C1OC
| 0
|
C46H88O6
|
C[C@H]1CC[C@](C)(COC(=O)/C=C/C2=CC=CC=C2)C1(C)C
| 0
|
C46H51N7O7
|
CNC[C@@H]1CC[C@@]2(O[C@@H]2CCC2=CC(N)=NC3=C2CCCC2=C3C=C(CN3C=C4C=CNC4=C3)N=C2N)C(=O)O[C@@H]2[C@H](C1)C1=C(C=C3OC(C)=CC(=O)C3=C1O)OC2(C)C
| 1
|
C27H25NO7
|
CC[C@H](C)C[C@@H](C1=NC(C(=O)O)=C(C2=CNC3=CC=CC=C23)O1)N(C)C
| 0
|
C34H41N3O14
|
CCC1=CC=CC(CCOC2=C(O)C(OC)=CC(C(=O)OC[C@H]3O[C@@H](OC4=CC=C(C(=O)O)C=C4OCNC(=N)NC)[C@H](O)[C@@H](O)[C@@H]3O)=C2O)=C1
| 1
|
C20H34O2
|
C/C=C1/CN(C)[C@H]2CC3=C(C(=O)C[C@@H]1[C@@H]2C(=O)OC)N(C)C1=CC=CC=C31
| 0
|
C11H12N2O2
|
O=C1N=C(CCCO)NC2=CC=CC=C12
| 1
|
C20H24O10
|
C[C@@H]1C(=O)O[C@@H]2[C@H](O)C34[C@H]5C[C@@H](C(C)(C)C)C36[C@H](OC(=O)[C@@H]6O)OC4(C(=O)O5)[C@@]12O
| 1
|
2C13H18N2O2.C2H2O4
|
C=C1C(=O)C[C@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@@]1(O)C[C@@H]1C(C)=CC[C@H]2C(=O)C(OC)=CC(=O)[C@@]12C1=CC(=O)C2=C(O)C=C(OC)C=C2O1
| 0
|
C35H30N4O3
|
CC1=CC=C(CNC(=O)C2=CC=C(N3C(=O)[C@@H]4CC5=C(NC6=CC=CC=C56)C(C5=CC=C(C)C=C5)N4C3=O)C=C2)C=C1
| 1
|
C22H24N4O4
|
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O)(O)[C@H]2OCNC)OC=C(C(=O)OC2CCCC2)[C@@]1(O)/C=C/C1=CC(C(=O)[O-])=C[N+](CCO)=C1
| 0
|
C20H22O4
|
CC(C)(O)[C@@H]1CC2=C(C=CC(C(=O)CCC3=CC=CC=C3)=C2O)O1
| 1
|
C30H28N4O2
|
CN1C2=CC=CC=C2C(=O)N2CCC3=C([C@H]21)N(CC(=O)N1CCC2=CC=CC=C2C1)C1=CC=CC=C31
| 1
|
C23H30N2O5
|
CC1=C(C(=O)NCCN2CCOCC2)OC2=CC=C3OC4(CCCC4)C[C@H](O)C3=C12
| 1
|
C35H44O12
|
O=C(O[C@H]1[C@H](OC2=CC=C(O)C=C2)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1
| 0
|
C20H34O
|
C/C1=C/CC/C(C)=C\C[C@@H](C(C)(C)O)CC/C(C)=C\CC1
| 1
|
C19H18N2O3
|
COC1=CC=C(CNC[C@H]2COCC3=NC4=CC=CN=C4N32)C=N1
| 0
|
C17H21NO3
|
CC(C)=CCCC(C)[C@@H]1CC[C@]2(C)O[C@H]1[C@@H]1C(C)=C[C@@H](O)[C@H]12
| 0
|
C30H38N2O5
|
COC1=CC2=C(C3=CC=C(N4C[C@]5(C)C[C@@H]4C(C)(C)C5)C(=O)C=C3[C@H](NC(C)=O)CC2)C(OC)=C1OC
| 1
|
C26H38O6
|
C=C(CC[C@@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)OC)[C@H]1CC=C(CC[C@@H]2C(=C)CC[C@@H]3[C@]2(C)CCC[C@]3(C)C(=O)OC)CC1
| 0
|
C19H16O6
|
C=C(C(=O)OC)[C@@H]1CC[C@@](C)(O)[C@H](OC(C)=O)CC/C(C)=C/CC[C@]2(C)O[C@H]2C1
| 0
|
C29H40O9
|
CC1CC(O)[C@@]2(O)O[C@@H]3C[C@]4(C=O)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)C(C6=CC(=O)OC6)CC[C@]54O)C[C@@H]3O[C@@H]2O1
| 1
|
C22H18N4O4.C3H4N2
|
COC1=CC=CC(C2=C(O)C(=O)C3=CC=C(OC)C=C3O2)=C1
| 0
|
C59H106O6
|
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
| 1
|
C25H28N2O6
|
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC
| 0
|
C18H32O16
|
O=C[C@H](O)[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)[C@H](O)CO
| 1
|
C19H26O6
|
CC1(C)OCC([C@]2(C)CC[C@H](OC(=O)C3=CC=CC=C3)C(CO)O2)O1
| 1
|
C16H12O5
|
O=CC1=C(O)C=C2O[C@H](C3=CC=CC=C3)CC(=O)C2=C1O
| 1
|
C25H38O13
|
CC(=O)O[C@H]1[C@H](OCC2=CO[C@@H](OC(=O)CC(C)C)[C@H]3[C@@H]2C[C@H](O)[C@@]3(C)O)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)=O
| 1
|
C28H28N4O7
|
C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)OC=C2C(=O)OCCC3=CC=C(C=C3)OC3=C(O)C=CC(=C3)CCOC(=O)C[C@H]21
| 0
|
C42H50O10
|
CCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](O)[C@@]3(O)[C@H](O)C(COC(=O)C3=CC=CC=C3)=C[C@H](C4=O)[C@@H]1[C@]2(C)COC(=O)C1=CC=CC=C1
| 1
|
C17H15Cl2N7O2S
|
CN1C=NN=C1SC1=NC2=C(C(=O)N(C)C(=O)N2C)N1CC1=CC=C(Cl)C=C1Cl
| 1
|
C17H21N4O9P
|
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
| 0
|
C28H52O15
|
C[C@@H]1O[C@H](OC2=CC=C(/C=C/C(=O)O[C@H]3[C@H](O)[C@@H](CO)O[C@]3(CO)O[C@H]3O[C@@H](COC(=O)C4=CC=CC=C4)[C@H](OC(=O)C4=CC=CC=C4)[C@@H](O)[C@@H]3O)C=C2CO)[C@@H](O)[C@H](O)[C@H]1O
| 0
|
C15H15NO
|
CC1=CC=C[C@]2(C)CC3=CC=CC=C3C(=O)N12
| 1
|
C29H44O3
|
COC(=O)[C@]12C(=O)[C@@H](C)C(=O)[C@@]1(C)C(C)=C[C@H]1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)[C@H]3[C@@H](C[C@]12C)OC4=O
| 0
|
C26H46N2O2.C2H2O4
|
CC(C)C1=C[C@]2(CC[C@](C)(NC(=O)NCCC3=CC=CC=C3)C2)[C@@H](C)CC1
| 0
|
C19H21N3O2
|
CCN1C(O)=C([C@H](C)NCC2=CC=CN=C2)C(=O)C2=CC=CC=C21
| 1
|
C23H18N4O2.ClH
|
CC[C@@H](C)[C@H]1C(=O)N(C)[C@@H](CC2=CC=C(OC)C(Br)=C2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](COS(=O)(=O)O)OC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]2CC[C@@H](O)N1C2=O
| 0
|
C20H32O3
|
C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@H]3C[C@H](O)[C@@]2(O)C1
| 1
|
C112H84O24
|
C/C=C/C1=C[C@@]2(O)[C@H](O[C@H](C)[C@H]2C2=CC(=O)[C@H](O)[C@H]2O)[C@H]1O
| 0
|
C17H21N3O5
|
CC(C)C[C@H](NC(=O)CCN1C(=O)NC2=CC=CC=C2C1=O)C(=O)O
| 1
|
C10H14N5O7P
|
NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)C(=O)N1
| 1
|
C21H34O3
|
COC(=O)/C=C(\C)CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(CO)=CCC[C@H]12
| 1
|
C28H32O13
|
COC1=CC([C@H]2C3=CC4=C(OCO4)C(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)=C3C[C@H]3COC(=O)[C@@H]32)=CC(OC)=C1OC
| 1
|
C12H14O3
|
CC(=O)O[C@H]1C[C@@H](C)[C@@]23C[C@@H]([C@@H](O)[C@H](OC(=O)C4=CC=CC=C4)[C@]2(COC(=O)C2=CC=CN=C2)[C@H]1OC(C)=O)C(C)(C)O3
| 0
|
C32H42O13
|
CC(C)=CCN1C2=CC(=O)C3=CC(C)=CC=C3C2=NC2=C(C(=O)O)C=CC=C21
| 0
|
C22H23NO6
|
COC1=CC=C(CNC(=O)CC2=C(C)C3=CC=C(OC)C=C3OC2=O)C(OC)=C1
| 1
|
C24H23NO5
|
CCN(CC)C(=O)OC1=CC=C2C(=O)/C(=C/C3=CC4=CC=CC=C4O[C@H]3C)OC2=C1
| 1
|
C22H32O3
|
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC
| 0
|
C15H25NO
|
CC1(C)[C@H]2CC=C(CN3CCC(O)CC3)[C@@H]1C2
| 1
|
C17H26O4
|
CC(=O)CC[C@H]1C(=O)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O
| 1
|
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