formula
stringlengths 2
21
| smiles
stringlengths 4
474
| label
int64 0
1
|
|---|---|---|
C34H47N3O6
|
O=[N+]([O-])C1=CC=CC(NC2=NC(C3=CC=C(Cl)C(Cl)=C3)=CS2)=C1
| 0
|
C10H12O5
|
COC(=O)[C@H]1CC(=O)[C@@H]2CC(=O)OC[C@H]12
| 1
|
C21H36O8
|
COC1=CC2=C(C3=CC=C(N[C@@H](CCSC)C(=O)N4CCC[C@H]4C4=NC5=CC=CC=C5N4C)C(=O)C=C3[C@@H](NC(C)=O)CC2)C(OC)=C1OC
| 0
|
C23H25N3O3
|
CCC(C)[C@H](NC(=O)[C@H]1N2C(=O)C3=CC=CC=C3C2SC1(C)C)C(=O)NCCC(C)C
| 0
|
C24H17NO5
|
COC1=C(OC)[C@H]([C@@H](COS(C)(=O)=O)OS(C)(=O)=O)OC1=O
| 0
|
C20H26O6
|
O=C(NC1=CC=C([C@@H](O)[C@H]2COCC(=O)N2CC2=CC=CC=C2)C=C1)C1CCCCC1
| 0
|
C13H11NS
|
S=C(NC1=CC=CC=C1)C1=CC=CC=C1
| 1
|
C18H21NO4
|
CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)C
| 0
|
C25H35NO7
|
CO[C@H]1O[C@@]2(OC)C[C@@](C)(O)[C@H]3C[C@@]4(C)CC[C@H]([C@@H](C)/C=C/C=C(C)C)[C@@H]4C/C=C/1[C@@H]32
| 0
|
C34H43NO5
|
CC(=O)OC(C)(C)C1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4CC5=C(NC6=CC=C(CC=C(C)C)C=C56)[C@@]43C)C2=CC1=O
| 1
|
C12H22O
|
CCO[C@]1(C(C)C)CC=C(C)CC1
| 1
|
C56H92O29
|
CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](N)CC2=CN(C3=CC=CC=C23)[C@]23C[C@H](NC1=O)C(=O)N1[C@@H](CC4=CC=CC=C4)C(=O)N(C4=CC=CC=C42)[C@@H]13
| 0
|
C59H114O6
|
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC
| 1
|
C62H87N5O8S2
|
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
| 0
|
C21H24O10
|
OC[C@H]1O[C@H](OC2=CC(O)=CC3=C2C[C@@H](O)[C@@H](C2=CC=C(O)C=C2)O3)[C@H](O)[C@@H](O)[C@H]1O
| 1
|
C16H16O5
|
COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@H]2C[C@@H]1C1=CC=CC=C12
| 1
|
C104H182N4O47
|
CC(C)[C@H](N)C(=O)N[C@H]1CC[C@]1(O)CC(=O)O
| 0
|
C34H41ClN4O4
|
C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N(CCN(C)CC2=CC=CC=C2)C(=O)[C@H]2[C@@H](C(=O)NC3=CC=CC(Cl)=C3)[C@H]3C=C[C@@]12O3
| 1
|
C22H27N3O2
|
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
| 0
|
C33H44O6
|
C=C1C(=O)[C@@]23[C@H](O)C[C@H]4[C@@](CO)(CCC[C@]4(C)C=O)[C@@H]2CC[C@@H]1[C@H]3O
| 0
|
C34H40O17
|
CC[C@H](C)C(=O)O[C@H]1[C@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]4O)=C(C4=CC=C(O)C=C4)OC3=C2)O[C@@H](C)[C@H](O)[C@H]1O
| 1
|
C21H29BrO4
|
O=C(OC1=CN=C2C=CC=CC12)[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1OCC1=CC=CC=C1
| 0
|
C17H29NO5
|
COC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)C(=O)OC
| 1
|
C27H46O4
|
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@]12C
| 1
|
C9H10O4
|
C=CC1=C(C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(C)=C5CC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C
| 0
|
C36H60N4O5
|
C[C@H]1C=C2C=C[C@](C)(O)[C@@](C)(C(=O)CCO)[C@@H]2[C@H](O)C1
| 0
|
C30H25NO3
|
COC1=CC=C(CN2C(=O)[C@@H]3C[C@@H](CN3C3COC3)OC3=CC=CC=C32)C=C1
| 0
|
C18H20N6O4
|
CC(C)C1=NN=NN1[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)NC1=CC=CC(C#N)=C1
| 1
|
C18H17N5O2
|
COC1=CC=CC=C1CN[C@@H]1C2CO[C@H](O2)[C@H](N2CCN(C)CC2)[C@H]1O
| 0
|
C24H30O10
|
CC(=O)OC[C@@]12C(OC(C)=O)C[C@](C)(O)[C@]3(C[C@H](C4=COC=C4)OC3=O)[C@@]1(O)CCC[C@]21CO1
| 1
|
C29H48O3
|
C[C@H]1[C@H](C)CC[C@]2(O)CC[C@]3(C)[C@@]4(O[C@@H]4C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
| 1
|
C20H32O2
|
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COP(=O)(O)OC[C@@H](O)CO
| 0
|
C58H112O6
|
C/C(C=O)=C\C=C\C(C)=C1\C(=O)C[C@H]2[C@@]3(C)CC[C@@H](O)[C@](C)(CO)[C@@H]3CC[C@]12C
| 0
|
C25H31Cl2N3O2
|
COC1=CC=C([C@H]2C[C@H](NCC3=CC=C(Cl)C=C3Cl)C[C@@H]2C(=O)N2CCN(C)CC2)C=C1
| 1
|
C22H30O4
|
CCCC1=CC(C)=C(CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1
| 0
|
C21H34O4
|
C[C@@]12CCC[C@H]1[C@@H]1CC[C@H](CCC(=O)O)[C@@](C)(CCC(=O)O)[C@@H]1CC2
| 1
|
C10H13NO
|
O=C(O)C1=C(O)C=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
| 0
|
C12H22O4
|
CCC(O)C(C)C(O)[C@@]1(C)C[C@@H](C)C(=O)O1
| 1
|
C18H18O6
|
CCC[C@H]1NC(=O)[C@@H](NC(=O)C2=CC=C(C)C3=C2NC2C(=C(C)C(=O)C(NC(C)=O)=C2C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N4CCC[C@H]4C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)O3)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C1=O
| 0
|
C30H48O4
|
C/C=C1/CN2[C@H]3CC4=C(NC5=CC=CC=C45)[C@]2(O)C[C@@H]1[C@@]3(OC)C(=O)OC
| 0
|
C16H27NO5
|
CC(=O)O[C@H]1CC[C@]2(C)[C@H](CC[C@@](C)(O)[C@H]2COC2=CC=C3C=CC(=O)OC3=C2)C1(C)C
| 0
|
C20H25N2O
|
CCOC(=O)[C@H]([C@@H](OC(C)=O)[C@@H](C[C@H](C)[C@H](OC(=O)CC(C)C)[C@@H]1C[C@H](C)C[C@]2(C[C@H](C)C[C@@](O)(CC(C)=O)O2)O1)OC(=O)CC(C)C)[C@H](C/C=C(\C)C(=O)OC)OC(=O)CC
| 0
|
C40H61N7O8
|
CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC1=O
| 1
|
C27H25NO7
|
COC1=CC=C(C2=COC3=CC(OCC(=O)NCC4=CC=C(OC)C(OC)=C4)=CC=C3C2=O)C=C1
| 1
|
C68H120O24
|
C[C@@H](CCC[C@@H]1C(C)(C)[C@H]2C=C3[C@@H](C)C[C@H](O)[C@]31CC2)C(=O)O
| 0
|
C16H22N2O
|
COC1=CC(/C=C/C(=O)O[C@@H]2CC3[C@@H](OC(=O)/C=C/C4=CC(OC)=C(OC)C(OC)=C4)[C@@H](O)C(C2)N3C)=CC(OC)=C1OC
| 0
|
C37H42O8
|
CN(C)C1=CC=C(/C=N/CC[C@]2(CC3=CC=CC=C3)CCOC(C)(C)C2)C=C1
| 0
|
C22H23NO3
|
C=C(C)COC1=CC(C)=CC2=C1C(C)=C(CC(=O)N1CCC(C(=O)O)(C3=CC=CC=C3)CC1)C(=O)O2
| 0
|
C40H59N5O7
|
O=C1NC[C@@H](CCC(=O)N2CCN(C3=CC=CC=N3)CC2)N2C[C@@H](NCC3=CC=C(CO)O3)C[C@@H]12
| 0
|
C26H29ClN4O
|
CO[C@H](/C=C/[C@@H]1CCC(=O)O1)CCCCCC=C(Br)Br
| 0
|
C57H110O6
|
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC
| 1
|
C18H17NO5S
|
CCC1=CC2=C(C=C1O)OC(CCC(=O)O)=C(C1=NC(C)=CS1)C2=O
| 1
|
C24H23NO4
|
NC[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](N)[C@H](O)[C@H]1O)[C@H](N)[C@H](O)CO
| 0
|
C55H106O6
|
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
| 1
|
C25H25N3O4
|
CC1=C2OCN(C3=CC=C(Cl)C=C3)CC2=CC2=C1OC(=O)C1=CC=CC=C12
| 0
|
C53H97N9O11
|
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(C)=O)[C@@H](C)CC)C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(C)C
| 1
|
C16H16O7
|
COC1=CC=CC=C1C1=COC2=CC(OCCC3=CC=CC=C3)=CC=C2C1=O
| 0
|
C27H25N3O4
|
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)[C@@H](C(=O)O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
| 0
|
C23H35NO3
|
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)C(/C(C)=N\O)=CC[C@H]32)C1
| 1
|
C61H110O6
|
CC1=C(C)C2=CC=C(OC(C)C(=O)N3C[C@H]4C[C@@H](C3)C3=CC=CC(=O)N3C4)C(C)=C2OC1=O
| 0
|
C21H30O6
|
O=C(O)C[C@@H](O)CC(=O)/C=C(\O)CCCCCCCCC1=CC=C(O)C=C1
| 1
|
C68H104O34
|
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](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@H]1OC(=O)/C=C/C1=CC=C(O)C=C1
| 0
|
C22H32O6
|
CC[C@@H](C)SC(=O)[C@H](C)CC
| 0
|
C26H24O13
|
CC(C)C(CCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O)CC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)C2[C@]3(O)C[C@H](O)C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
| 0
|
C16H16O7
|
COC1=CC(=O)C2=C(C=C(OC)C([C@H](C)OC(C)=O)=C2O)C1=O
| 1
|
C18H29NO5
|
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C
| 0
|
C46H72N6O12
|
CCCCCCCCC[C@H]1CCCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)OC)C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](C(C)C)C(=O)O1
| 1
|
C21H26N6O7S2
|
CC1COC2(CC1OC(=O)C=CC1=CC=CC=C1)OC1CC(C(=O)O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3OC3O[C@@H](C)C(O)[C@@H](O)[C@@H]3O)CCC1C21CO1
| 0
|
C20H23N7O5
|
C=CCOC1=CC=C(/C=N/NC2=NC3=C(N)N=CN=C3N2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)C=C1
| 1
|
C19H25N3O5
|
COCC1=CC(C[C@@H]2CC[C@H](O)[C@@H](CNC(=O)NC3=CC=CC=C3)O2)=NO1
| 1
|
C39H62O13
|
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C
| 0
|
C30H48O3
|
CCOC1=CC=C2C(C3=CC=CC=C3)=C(C3=CC=C(Cl)C=C3Cl)C(=O)OC2=C1
| 0
|
C30H37NO8
|
CC1(C)C=CC2=C(O1)C(C1=CC=CC=C1)=C(O)C1=C2NC2=C(O)C=CC=C2C1=O
| 0
|
C9H13ClO4
|
O[C@H]1[C@@H]2CCO[C@H]3OC[C@@](O)([C@@H]32)[C@@H]1Cl
| 1
|
C41H74NO8P
|
CCC1=C2C=CNC2=CN1C1=C2O[C@](C)(CC[C@@H]3CNC(=O)C34CCCCC4)[C@H](OOC[C@@](O)(CC3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H](O)CO)CC2=CC2=C1OC(C)=CC2=O
| 0
|
C64H124O6
|
COC1=CC=C([C@@H](CC(=O)NCC2=CC=CC(OC)=C2)N2C=CC=C2)C=C1
| 0
|
C35H54N7O19P3S
|
CC/C=C\C[C@@H]1C(=O)CC[C@@H]1CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O
| 1
|
C26H30O6
|
CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(CO)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12
| 0
|
C27H36O6
|
C[C@]12CC[C@H](O[C@@H]3CCCCO3)C[C@@H]1CC[C@H]1[C@@H]2CC[C@]2(C)[C@@H](CO)CC[C@@H]12
| 0
|
C39H49NO14
|
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
| 0
|
C30H51N3O2
|
CC(=O)N1CCC[C@@H]2[C@@H](C[C@H]3CC[C@]4(O)[C@H]5C[C@@H]6[C@@H](C[C@@H](C)C[C@@H]6N(C)C5)C[C@@H]4N3)C[C@H](C)C[C@@H]21
| 1
|
C17H16Br2N2O4
|
O=C(OC1=CC=C(N(CCBr)CCBr)C=C1)C1=CC=C([N+](=O)[O-])C=C1
| 1
|
C15H24O3
|
C[C@H](OC1=CC=C2C(=C1)C1=CC=NC3=C1N2C(=O)C1=CC=CC=C13)C(=O)NCC1=CC=CO1
| 0
|
C29H32O4
|
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)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@]1(C)O
| 0
|
C14H21NO
|
CN1CCCC[C@H]1C[C@H](O)C1=CC=CC=C1
| 1
|
C63H122O6
|
O=C(/C=C/C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1)OC[C@H]1O[C@@H](OC2=CC(C3=[O+]C4=CC(O)=CC(O)=C4C=C3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2O)[C@H](O)[C@@H](O)[C@@H]1O
| 0
|
C29H46O13
|
CCCC1(CCC)C(=O)NC(=NC2=CC=CC=C2C)NC1=O
| 0
|
C16H16O5
|
C[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C(O)=C1
| 1
|
C48H60N4O4
|
CCC1=C(C)C2=CC3=C([C@@H](C)O)C(C)=C(C=C4N=C(C5=C6NC(=CC1=N2)C(C)=C6C(=O)C5)[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]4C)N3
| 1
|
C22H33N5O2
|
COC1=CC=CC(NC(=O)N[C@H]2CCN(C(=O)C3=CC=CN3C)[C@@H]2C(=O)N[C@@H](CC2=CC=CS2)C(N)=O)=C1
| 0
|
C36H57NO8
|
CC[C@@H](Br)C(=O)OC[C@@H]1CCCN2CCCC[C@H]12
| 0
|
C22H24N2O7
|
C[C@H]1CC[C@]2(O)C(C=O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12
| 0
|
C57H80N2O8
|
C=C(/C=C/C=C(/COCCO)[C@@H]1CC[C@]2([C@@H]1O)[C@@H]1/C(=C(/C)C=O)[C@@H](C=C[C@H]1CCO)C[C@]2(O)CCNC)[C@H]1CC=C(C)[C@@H](O)N[C@@](C)(CCOC)CC2=CC=CC(=C2)[C@@H]1CCC1=CC=CC=C1
| 1
|
C32H44N2O9
|
CNC(=O)[C@@H](C)[C@H]1C(=O)C(C(=O)/C=C/C(C)=C/[C@@H](C)[C@@H]2O[C@]3(C)O[C@@H](C=C[C@]34CO4)[C@@H]2C)=C(O)N1[C@@H]1CC[C@H](O)[C@H](C)O1
| 1
|
C40H68O12
|
CC1=CC(=O)OC2=C3CN(C4=CC=CC(Cl)=C4Cl)COC3=CC=C12
| 0
|
C18H7Cl4NO2
|
CC1=CC[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)[C@@H]1CC1=CC(OS(=O)(=O)O)=CC=C1O
| 0
|
C25H36O5
|
CCC[C@@H]1C=C[C@@H]2CC(C)=CC[C@H]2[C@]1(C)/C=C(C)/C=C/C=C/C=C/C(=O)O
| 0
|
C20H22O7
|
COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O[C@H]4O[C@H](C)[C@H](O)[C@@H](O)[C@H]4O)C=C3O2)=CC=C1O
| 0
|
C24H38O5
|
C=C1CCC[C@@H]2[C@@](C)(C[C@@H](OC(C)=O)/C(=C/COC(C)=O)CO)[C@H](C)CC[C@@]12C
| 1
|
C36H32N4O4
|
C=C1CCC[C@@H]2[C@@](C)([C@@H](O)C/C(C)=C/C(=O)O)[C@H](C)CC[C@@]12C
| 0
|
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