formula
stringlengths 2
21
| smiles
stringlengths 4
474
| label
int64 0
1
|
|---|---|---|
C27H31N3O5S | CC(C)[C@H](C)[C@H](O)[C@H]1O[C@H]2C[C@]3(O)C4=CC(=O)[C@H]5[C@@H](C6=CC(O)=CC(O)=C6)[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@]1(O)CCO | 0 |
C44H78N10O11 | CC[C@@H](C)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1CO | 1 |
C16H28N4O3 | CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)O)[C@H](O)CCC2(O)CCCCC2)[C@H](O)C1 | 0 |
C27H25Br4N3O9 | COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOC1=C(Br)C=C(C(O)CNC=C3C(=O)C=CC3=O)C=C1Br)[C@@H]2O | 1 |
C59H114O6 | CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCC(C)C | 1 |
C27H38O8 | C[C@](Cl)(/C=C\Br)[C@@H](Cl)/C=C/C(=C/Cl)C(Cl)Cl | 0 |
C23H32O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC | 0 |
C34H20Br4O13S | C[C@H](O)CC1=C(Br)C(O)=C2C(=O)C3=C4C(=C(O)C(Br)=C3O)C3=C5C(=C(O)C(Br)=C3O)C(=O)C3=C(O)C(Br)=C(C[C@H](C)OS(=O)(=O)O)C6=C1C2=C4C5=C36 | 1 |
C32H42O7 | CCC/C=C/C=C/C=C\C(=O)O[C@@]12[C@H](OC(C)=O)C(C)[C@@]3(O)[C@@H]4C=C(C)C(=O)[C@H]4CC(CO)=C[C@H]3[C@@H]1C2(C)C | 1 |
C33H53NO12 | C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@]14O[C@]5(O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]1(C)[C@@H]5CC[C@@H]34)[C@]2(C)O | 1 |
C36H56O11 | C=C1[C@H](O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@H]2[C@@](C)(CCC3=CC(=O)OC3)[C@H](C)CC[C@@]12C | 0 |
C34H44N2O6 | CC(C)[C@@H](C(=O)O[C@H]1C[C@H]2CC3=C(NC4=CC=CC=C34)[C@]2(C)[C@@]2(C)CC[C@@]34OC(C(=O)C=C3[C@]12O)C(C)(C)O4)N(C)C | 1 |
C19H17NO6 | CC(C)(C)C1=NC=CC(C[C@@H]2[C@@H](CO)[C@H](O)C[C@H]2NC2CCOCC2)=N1 | 0 |
C25H24O8 | C[C@@H]1CC(=O)C2=C(C=CC3=C2C(=O)C2=CC=CC(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)=C2C3=O)C1 | 1 |
C49H78N8O12 | COC1=CC=C(C2=C(CC(=O)O)C3=C4OC=C(C5=CC=CC=C5)C(=O)C4=C(O)C=C3O2)C=C1 | 0 |
C40H33N3O4 | O=C(N[C@H](CC1=CN(C(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=N1)C(=O)O)OCC1C2=CC=CC=C2C2=CC=CC=C21 | 1 |
C43H48O16 | CSC1=CC=CC(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(C2CCCCC2)[C@@H]4C(=O)NC2CCCCC2)=C1 | 0 |
C17H25N5O15P2 | O=C(O)C[C@@H]1OC(=O)C=C1[C@H]1OC2=CC(O)=CC(O)=C2C[C@@H]1O | 0 |
C24H23NO6 | O=C(C1=CC=C(OCCN2CCCCC2)C=C1)C1=C(C2=CC=C(O)C=C2)SC2=CC(O)=CC=C12 | 0 |
C49H78O19 | CO[C@@H]1C=C2[C@@H]3CC(C)(C)C(=O)C[C@]3(C(=O)O[C@H]3O[C@@H](CO[C@H]4O[C@@H](CO)[C@H](O[C@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@@H]12 | 1 |
C32H36N4O5 | CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@H]3CO[C@@H]([C@H](O)C(C)(C)O)C3)[C@@]21C | 0 |
C45H86O6 | CC(C)=CCOC1=CC(O)=C2C(=O)C3=C(O[C@H]4C=C5C(=CC[C@]6(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]56)[C@@]5(C)CC[C@H](O)C[C@]45N3)C3=C2C1=C(C)C=C3O | 0 |
C54H104O6 | CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCCCC(C)C | 1 |
C25H38O6 | COC1=CC=C(CCN2C(=O)N[C@@H](CC(=O)NCCCO)C2=O)C=C1 | 0 |
C17H30N2O5 | CC(C)NC(=O)C[C@@H]1C[C@H]2O[C@H](CNC3CCOCC3)[C@@H](O)[C@H]2O1 | 1 |
C61H108O6 | C=C(C)[C@@H](C)CCC(=C)[C@@H](C)CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@H](C)C(=C)C | 0 |
C7H12N2O4 | CC(=O)N[C@@H](CCC(N)=O)C(=O)O | 1 |
C24H22O10 | COC1=CC([C@@H]2OC(=O)[C@H]3[C@@H]2C(=O)O[C@H]3C2=CC=C(OC(C)=O)C(OC)=C2)=CC=C1OC(C)=O | 1 |
C35H34O16 | C[C@H](CCC[C@@](C)(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C | 0 |
C26H25BrClNO5 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC | 0 |
C32H56O4 | C[C@@H]1CC[C@]2(C)[C@H](CC(=O)C[C@H]2C)[C@@]1(C)CCC1=COC=C1 | 0 |
C20H28O | CC(=O)N[C@H](CCCC(=O)NC1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)C(=O)O | 0 |
C25H33N3O3S | C[C@H](C(=O)N1CCOCC1)[C@H]1CC[C@@]2(C)CC3=C(N=C(C4=CC=CN=C4)S3)[C@@H](C)[C@@H]2[C@H]1O | 1 |
C26H26N4O6 | CCCCCC/C=C/CCCCCC[C@@H](O)[C@H](O)[C@H](CO)NC(=O)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCCCCCCCCC | 0 |
C25H26N2O3S | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCC[C@H]1C[C@H]1CCCCCC | 0 |
C27H48O6 | CC(CO)CCCC(C)C1[C@@H](O)[C@H](O)C2[C@]1(C)CCC1[C@@]3(C)CC[C@H](O)CC3[C@@H](O)C[C@]12O | 1 |
C19H20O4 | C[C@H]1C=C[C@H]([C@@H]2CC(=O)OC2=O)C12CC2 | 0 |
C21H20ClN3O2S | CCCCCCCCCCCCCCCC[C@H](CCCCCC)CCCCCCC(=O)OC | 0 |
C37H36N2O19 | C[C@@]12CC[C@H]3[C@@H](CC[C@@]4(C)C(=O)CC[C@]34C)[C@]1(C)CCC(=O)C2 | 0 |
C20H34O2 | CC1=CCC[C@]2(C)O[C@H]2C[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2CC1 | 1 |
C44H84O6 | CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCC | 1 |
C20H21NO4 | CC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]1C1=CC=C(O)C=C1 | 0 |
C27H22ClNO7 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC | 0 |
C22H32O13 | COC1=CC(/C=C/CO[C@@H]2O[C@@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)=CC(OC)=C1O | 1 |
C22H29N5O4 | CCCCCC=CCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC | 0 |
C12H16O5 | CC1(C)C[C@@H](NCC2=CC=C3OCOC3=C2)CCO1 | 0 |
C16H10O | CC(C)C1=C[C@H]2[C@@H](CC[C@@H]2C)[C@@](C)(O)CC1 | 0 |
C68H87N3O5S2 | CCC1=CC2=C(C=C1OC(=O)N(C)C)OC=C(C1=CC=C3OCCCOC3=C1)C2=O | 0 |
C64H124O6 | CCC(C)CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C | 1 |
C6H13NO5 | CCCCCCCCCCCCCC/C=C/OC[C@@H](O)CO | 0 |
C46H48N2O8 | C[C@H]1[C@@H](O)C(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CO | 0 |
C45H86O6 | COC1=CC=C(CCN2C(=O)C[C@H]3[C@H](CNC(=O)CC4=CC=CC=C4)[C@@H](C)C[C@H]32)C=C1 | 0 |
C52H38N2 | CNC(=N)N[C@H]1C[C@@H]2C=C[C@@]3(C4=CC=C(N)N=C4)[C@H](CCO)CCC4=C(C1=C(O)C1=C4C(=O)C4=C(CO)C(OC)=CC(O[C@@H]5O[C@](O)(CO)[C@](O)(C[C@H](CN6C(=O)C=CC6=O)C6=CC=NC(N)=C6)[C@H](O)[C@H]5O)=C4C1=O)[C@H]23 | 0 |
C9H10O4 | COC(=O)C1=CC=C(O)C=C1OC | 1 |
C30H48O4 | COC1=CC=C(/C=C/C2=CC=C3NC(=O)[C@@H]4[C@@H](NC(=O)COCC(=O)O)CCN4C(=O)C3=C2)C=C1 | 0 |
C16H14O8 | O=C(O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)C1=CC=CO1)C1=CC=CO1 | 1 |
C20H30O3 | C[C@]12CC[C@@H]3[C@@H](C[C@@H]4O[C@@]45CC4(CC[C@]35C)OCCO4)[C@@H]1CCC2=O | 0 |
C23H38N2O9 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)C(C)C)C(=O)O | 1 |
C22H25N3O4 | C=C(C)COC1=CC=C2C(C)=C(CCC(=O)NCCC3=CNC=N3)C(=O)OC2=C1 | 1 |
C21H24N4O4 | COCCOC1=CC=C(C2=NOC([C@@H]3CCCN3CC3=CC=CC=C3O)=N2)C=N1 | 1 |
C36H49NO4S2 | CO[C@H]1C=C(O)[C@H]2[C@@H]3[C@@H]4C[C@](C)([C@@]12O)[C@@]3(C)[C@@]12CC4CC[C@@H]1[C@@H]1CSS[C@H]3CCC[C@@H](O)[C@@H]3NC3=CC=CC(=C3)C[C@H]1C2 | 1 |
C13H15N3O5 | CC1=C([N+](=O)[O-])C=C(C(=O)N2CCCCC2)C=C1[N+](=O)[O-] | 1 |
C20H30O3 | C[C@@H]1CC[C@@]2(C)C(CO)=C[C@@H](O)C[C@@H]2[C@@]1(C)CCC1=COC=C1 | 1 |
C18H26ClNO7 | C[C@@H]1CC(O)([C@@H](C)Cl)C(=O)OC2CC[N+]3([O-])CC=C(COC(=O)[C@]1(C)O)[C@H]23 | 1 |
C11H16O | COC1=CC(C(C)C)=CC=C1C | 1 |
C11H13N3 | C/C=C(\C)C(=O)N[C@@H]1[C@H](O)[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)C([C@H](C)N(C)C)=CC[C@@H]34)[C@@]2(C)C[C@@H]1O | 0 |
C26H40N4O5 | CCOC1=CC=C(NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OCC(C)C)C=C1 | 0 |
C7H14O5 | C=C(C)C1=CC=C2C(=C1)CCC1[C@]2(C)CC[C@H](O)[C@]1(C)C(=O)O | 0 |
C24H33N5O | CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC | 0 |
C32H52O2 | CC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C | 1 |
C16H21NO2 | CCCCCCCC1=CC(O)=C2C=CC=CC2=[N+]1[O-] | 1 |
C21H18O13 | O=C(O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O | 1 |
C65H108O6 | CCCC(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 | 0 |
C19H24O4 | CC1=C[C@H](C)[C@@]2(CO)CO[C@H](C3=CC4=C(C=C3)OCO4)[C@@H]1[C@H]2C | 1 |
C12H16N2O7 | C[C@@H]1C[C@H](O)C2=C(COC2=O)[C@]23O[C@H]2C(C)(C)C[C@H]13 | 0 |
C26H42O8 | CC1=CC=C2OC=C([C@H]3NC4=CC=CC=C4NC4=C3C(=O)CC(C)(C)C4)C(=O)C2=C1 | 0 |
C14H22O2 | CC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@]5(C)C(=C[C@@H](O)[C@@H]6[C@@]7(C)CCC(=O)C(C)(C)[C@@H]7CC[C@]65C)[C@@H]3CC(C)(C)C(=O)C4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O | 0 |
C27H43NO2 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC | 0 |
C84H134O41 | C=C[C@@](C)(O)CC/C=C(\C)C(=O)OC[C@H]1O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@H]7OC[C@@H](O)[C@@H](O)[C@@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O | 1 |
C22H28N2O5 | COC(=O)[C@]12C[C@@H]3C[C@@H]([C@H](C)O)[C@H]1N(CC[C@@]21NC2=CC=C(OC)C=C2C1=O)C3 | 1 |
C9H18N2O4 | CC1=CC=C(CN2C[C@H]3CN(CC4=CC=NC5=CC=CC=C45)CCN3C2=O)C=C1 | 0 |
C34H32N2O5 | COC1=CC=C(COC2=NN(C3=CC=C(C(=O)NCCC4=CC=CC=C4OC)C=C3)C(=O)C=C2)C=C1 | 0 |
C15H24 | COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 | 0 |
C16H13ClO7 | C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCC4=CC=CC=C4)[C@H]3C[C@H]12 | 0 |
C29H52N2O2 | C[C@H]1CN2CCC[C@H]3CCCCCC[C@@H]4CCN5CCC[C@@H](CCCCCC[C@H]1O[C@@H]32)[C@@H]5O4 | 1 |
C48H71N13O13 | C[C@@H]1NC(=O)[C@@H]2C[C@@H](NS(=O)(=O)C3=CC=C(Cl)C=C3)CCN2C1=O | 0 |
C27H25ClN2O3 | COC1=CC=C(OC)C([C@H]2NC3=CC=CC=C3NC3=C2C(=O)C[C@H](C2=CC=CC=C2Cl)C3)=C1 | 1 |
C58H112O6 | COC1=CC(O)=C2C(=O)C3=C(O)C4=C(C=C3C(=O)C2=C1)C[C@@](C)(O)C[C@@H]4O[C@@H]1O[C@@H](C)[C@H](O)[C@H](O)[C@@H]1OC | 0 |
C34H30O9 | COC1=CC2=C3C(=C1)C1=C(C=CC(O)=C1C)C[C@@H]3N(C)CC2 | 0 |
C29H42N4O6 | O=C(O)C1=CC=C(O)C2=NC3=CC=CC=C3N=C12 | 0 |
C55H80O25 | CC1(C)CCCN(CC(=O)N2CCC3=C(C2)C2=CC=CC=C2N3)C1 | 0 |
C19H26O4 | CN(C)[C@@H](CC1=CC=CC=C1)C(=O)O | 0 |
C47H49N7O7S2 | CNC[C@H]1C[C@@H]2C=C[C@@H]1[C@H]1C3=C(C=C4OC(C)=CC(=O)C4=C3O)O[C@@]3(C)CCSSCC4=C(C=C(CN5C=C6C=CNC6=C5)N=C4N)C4=CC(=CC(N)=N4)CC[C@H]4O[C@@]24C(=O)O[C@H]13 | 1 |
C74H75NO4 | CCOC1=CC2=C3C(=C1O)C=CC1=CC[N@@+]4(C)CCC5=C(C2=C(OC[C@H]2[C@H](CC6=CC=C([C@@]78CCCC[C@@H]7CCC7=CC=CC=C78)C=C6)C[C@H]6CC7=CC(=CC=C7)CC7=CC(=CC=C7)CC7=CC(=CC=C7)C[C@@H]62)C(OC)=C5)[C@@H]4[C@H]13 | 1 |
C10H15BrCl2 | C=C1CO[C@@]23C[C@H]4CCC[C@H](C)[C@@]4(C)C[C@@]12O3 | 0 |
C45H86O6 | C[C@@H]1[C@@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@]1(C)O | 0 |
C21H18O11 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC | 0 |
C23H25N3 | C=C(C)[C@@H]1CCC2=C[C@H](CC(C)=CC3=CC(C(=O)OC)=C(C1)O3)OC2=O | 0 |
C18H30N2O2 | CC(C)CC1=CC(C[C@@H]2C[C@H](NC(=O)C(C)C)C2(C)C)=NO1 | 1 |
C9H14O2 | CCCCC/C=C/C(C)=C/C=C/C(=O)O[C@@H]1CC[C@H]2[C@H](O)[C@]3(OC)OC(=O)C(C)=C3C[C@]2(C)[C@H]1C | 0 |