formula stringlengths 2 21 | smiles stringlengths 4 474 | label int64 0 1 |
|---|---|---|
C20H34O3 | C/C1=C/C[C@H](C(C)(C)O)CC/C(C)=C\CCC(C(=O)O)CCC1 | 1 |
C10H15N5O2 | C/C=C1/[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC | 0 |
C30H53BrO7 | CC(C)(O)[C@@H](O)CC[C@@](C)(O)[C@@H]1CC[C@](C)([C@H]2CC[C@H]3O[C@@H]([C@]4(C)CC[C@@H](Br)C(C)(C)O4)CC[C@]3(C)O2)O1 | 1 |
C20H32O4 | C=C1CC[C@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)[C@H]1CC[C@H](C)CC(=O)O | 1 |
C80H142N16O16 | C/C=C(/NC(=O)[C@@H](O)[C@@H](C)CC)C(=O)NC(CC(C)C)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCCN)C(=O)N[C@H](CC1=CC=C(O)C=C1)C(=O)NC(CC(C)C)C(=O)N[C@H](CO)C(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)CC | 1 |
C25H15N3O4 | O=C1C2=CC=CC=C2C2=C3C(=CC=N2)C2=CC(OCC4=CC=C([N+](=O)[O-])C=C4)=CC=C2N13 | 1 |
C22H32O8 | COC1=C[C@@H](C)[C@H]2C[C@H]3OC(=O)C[C@]4(O)[C@@]3(C)[C@H]([C@H](O)[C@@H](OC)[C@@]4(C)O)[C@@]2(C)C1=O | 1 |
C21H14O6 | CO[C@@H]1/C(=N\O)C[C@H]2O[C@]1(C)N1C3=CC=CC=C3C3=C4C(=C5C6=CC=CC=C6N2C5=C31)C(=O)N[C@H]4O | 0 |
C19H17N3O3 | C1=COC(C2=NN=C([C@H]3CCN(CC4=CC5=CC=CC=C5O4)C3)O2)=C1 | 1 |
C19H29N3S | CCCCN(CCO)CCCC | 0 |
C66H77N3O9 | CCCCCC/C=C\CC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](CO)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H]1/C=C\C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC2=CC=C(O)C=C2)C(=O)OC1)C(C)C)C(C)C | 0 |
C11H18N2O3 | CC(C)(O)[C@H](O)/C=C/[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C | 0 |
C11H23N3O4 | CC(C)C[C@H](NC(=O)CN1C(=O)NC2=CC=CC=C2C1=O)C(=O)N1CCC[C@H]1C(=O)O | 0 |
C38H47NO18 | C[C@@H]1CC2=C(C(O)=C3C(C4=C(O)C(=O)C(=O)C5=C4C=C4C(=C5O)[C@@H](C)O[C@H](C)[C@H]4O)=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC3=C2O)[C@@H](C)O1 | 0 |
C17H18O10 | COC1=CC2=C(C(=O)[C@@](O)(CC3=CC=C(O)C=C3)CO2)C(OC)=C1OC | 0 |
C9H10O2 | CC1=CC=C(C(=O)O)C=C1C | 1 |
C11H7N3O | CC1=CC=C2N=C3C(=O)N=CN=C3C2=C1 | 1 |
C29H23NO5 | CC1=CC(C)=C(N2C(=O)[C@@H]3[C@@H](C2=O)C2(O[C@H]3C3=CC=CC=C3)C(=O)C3=CC=CC=C3C2=O)C(C)=C1 | 1 |
C67H112O6 | CC1=C2C(=O)C[C@]2(C)[C@H]2CC(C)(C)C[C@@H]2O[C@H]1O | 0 |
C31H30O7 | C[C@@H]1CCCC(=O)CCCC=CC2=CC3=C(C(O)=C2C(=O)O1)[C@H](C1=CC=C(C2=CC=CC=C2)O1)CC(=O)O3 | 1 |
C28H38O11 | C=C(C)[C@]12CC(OC(C)=O)=C(C)C1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]3(O)CO[C@H]2[C@H]31 | 1 |
C13H18O2 | O=C1[C@@H]2CCC[C@H]1[C@]13CCCC[C@@]1(C2)O3 | 1 |
C9H15NO9 | COC1=C[C@]23CCCN2CCC2=CC4=C(C=C2[C@@H]3[C@@H]1OC(=O)[C@@](O)(CCC(C)(C)O)[C@H](O)C(=O)O)OCO4 | 0 |
C42H68O14 | CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 | 1 |
C23H26N2O5 | CC(=O)O[C@H]1CC(=O)O[C@@]2(C)CO[C@H]3[C@@H](OC(=O)C(O)C(C)C)[C@]4(C)[C@H](CC[C@@]5(C)[C@H](C6=COC=C6)OC(=O)[C@H]6O[C@@]645)[C@]1(C)[C@@H]32 | 0 |
C16H16ClNO6 | O=C[C@]12C3=CC=CC=C3[C@H](C3=CC=CC=C31)[C@@H]1C(=O)N(C3=CC=CC=C3Cl)C(=O)[C@@H]12 | 0 |
C35H34O8 | COC1=CC(O)=C([C@@H]2C[C@H](CCC3=CC=C(O)C=C3)O[C@H](C3=CC=C(O)C=C3)C2)C2=C1C(=O)C[C@H](C1=CC=C(O)C=C1)O2 | 1 |
C27H22O18 | O=C(O[C@@H]1O[C@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H](C1O)[C@H]2O)C1=CC(O)=C(O)C(O)=C1 | 1 |
C11H16O4 | COC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C | 1 |
C42H82O5 | CC(=O)OCC(C)C(C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 0 |
C16H21N3O3 | CCNC(=O)N1CC[C@]2(C1)C(=O)N(C)C1=CC=C(OC)C=C12 | 1 |
C28H36O14 | COC1=CC=C(C(=O)OC[C@@]2(O)CO[C@@H](OC[C@H]3O[C@@H](OCCC4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)C=C1OC | 1 |
C58H112O6 | CCC(=O)O[C@@H]1C(=O)[C@@]2(C)C(CC[C@H]3/C(=C(\CCC=C(C)C)C(=O)O)[C@@H](OC(C)=O)C[C@@]32C)[C@@]2(C)C=CC(=O)[C@@H](C)C12 | 0 |
C30H34O7 | COC1=C2C=C(C(=O)C3=CC=CC(NC(=O)C4=CC=C5OCOC5=C4)=C3)N(C)CCC2=C(Br)C2=C1OCO2 | 0 |
C21H22O6 | COC1=CC(O)=C2C[C@H](O)C(C)(C)OC2=C1C(=O)/C=C/C1=CC=C(O)C=C1 | 1 |
C29H24ClN3O4 | C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(C)=O | 0 |
C20H24O5 | C[C@H]1CC(=O)[C@@]23CO[C@H]4O[C@H](C5=COC=C5)C[C@]41[C@H]2CCC[C@]31CO1 | 1 |
C35H60O2S | CN1[C@@H](CCC(=O)NC2=CC=CC=C2)CNC(=O)[C@@H]2[C@H]1CCN2CC1=NC2=CC=CC=C2N1C | 0 |
C19H17BrO4 | CCOC(=O)C1=C(C)OC2=CC(Br)=C(OCC3=CC=CC=C3)C=C12 | 1 |
C15H26N | C[C@H]1C[C@]2(C)C3=C(CCCC3)CC[N@@+]2(C)C1 | 1 |
C54H104O6 | CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)CC | 1 |
C19H28NO6 | CC(=O)O[C@@H]1O[C@@H]2CO[C@H](C3=CC=C([N+](=O)[O-])O3)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O | 0 |
C21H20O6 | CC(=O)O[C@@]1(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)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C | 0 |
C44H57N3O8 | C[C@@H]([C@H]1C[C@@]2(O)C=C[C@]3(O)C4=C(C(=O)C[C@@]1(C)[C@]42C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1[C@H]3/C=C/C1=CC=CC=C1)[C@H](CN=C(N)N)[C@@]1(O)CCCC(C(=O)O)=C1O | 1 |
C25H32O8 | CC[C@H](C)C(=O)O[C@@H](C)[C@]1(O)CC[C@]2(O)[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5C[C@H](OC)[C@H](O[C@H]6C[C@H](OC)[C@H](O[C@@H]7O[C@H](C)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](OC)[C@H]7O)[C@@H](C)O6)[C@@H](C)O5)CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C | 0 |
C18H36O3 | CC(=O)OCC[C@@H](C)CC[C@H]1C(C)=CC[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]12C | 0 |
C32H44N6O6 | NC(N)=NCCCCNC(=O)[C@H]1C[C@H]2CC[C@@H](O)C[C@H]2N1C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](O)CC1=CC=C(O)C=C1 | 1 |
C35H56O6 | C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)OC | 0 |
C27H20O6 | O=C1OC(C2=CC=C(O)C=C2)(C2=CC=C(O)C=C2)C2=C(C3=CC=C(O)C=C3)C=CC(CO)=C12 | 1 |
C30H34N2O5 | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)O[C@@]12CC[C@H](C1=COC(=O)C=C1)[C@@]2(C)C(=O)O | 0 |
C17H18O4 | OC[C@@H](O)[C@@H](/C=C/C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 | 1 |
C25H29N5O | CN1N=C(C2=CC=CC=C2)C=C1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NC1=CC=CC=C1 | 1 |
C34H48N4O5 | COC1=CC=C(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCCN2CCC[C@H](C)C2)[C@@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)C=C1 | 1 |
C41H70NO8P | CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCCN | 1 |
C26H34O7 | C=C1[C@@]2(C)C[C@H]3[C@]4(C)C=CC(=O)C(C)(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]1(C(=O)OC)C(=O)[C@@](C)(O)C2=O | 1 |
C22H30O6 | C/C1=C\[C@H](O)C[C@](C)(O)/C=C/[C@H](C(C)C)CC[C@@](C)(O)/C=C/C1 | 0 |
C21H19N3O5 | COC1=CC2=C(C=C1OC)C1=CC(NC3=CC=C(C(=O)O)C=C3)=NC(=O)N1CC2 | 1 |
C57H94O6 | CC(=O)NC1=CC=CC(NC2=NC3=C(C#N)C=NN3C(NC3=CC=CC=C3)=N2)=C1 | 0 |
C26H43NO5 | COC1=CC=C2C(OC)=C(C[C@H](O)C(C)(C)O)C(=O)N(C)C2=C1OC | 0 |
C23H23N3O3 | COC1=CC2=C(C=C1OC)C1=CC(N3C4=CC=CC=C4C[C@@H]3C)=NC(=O)N1CC2 | 1 |
C32H46O11 | CC[C@H](C)C(=O)O[C@H]1C[C@](C)(O)[C@@]23C[C@@H](C[C@H](OC(=O)C4=COC=C4)[C@]2(COC(C)=O)[C@H]1OC(=O)[C@@H](C)CC)C(C)(C)O3 | 1 |
C36H50N4O4 | CCCCC[C@@H](O)[C@@H](CCCCC)C(=O)CCC1=CC=C(O)C(OCN2C=C3NC=C(CC4=CC=CC(C(N)N)=C4)C3=C2)=C1 | 1 |
C25H38O3 | CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H](C)[C@]2(C)C(C)=O)C1 | 1 |
C11H14O4 | C[C@H]1[C@H]2CCC3=C(CC[C@]4(C)[C@@H]([C@H](C)C/C=C/C(C)(C)OO)CC[C@@]34C)[C@@]2(C)CC[C@@H]1O | 0 |
C23H18ClN3O2 | NC1=NC=C(C2=CC=CC=C2)C(C2=CC=C(OCC3=CC=CC=C3Cl)C=C2O)=N1 | 1 |
C32H32N4O3 | C/C=C(/C)C(=O)O[C@]1(C)C(=O)O[C@H]2[C@H]3[C@](C)(CC[C@@H]21)[C@H](O)C=C[C@]3(C)O | 0 |
C21H28N4O4S | CC1=CC=C(S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC2=NC=CC(C(C)(C)C)=N2)C=C1 | 1 |
C20H32O6 | CC1(C)[C@H]2O[C@H]2[C@@H]2[C@](C)(O)[C@@H]3CC[C@@H]4C[C@]3(C[C@@]4(C)O)[C@H](O)[C@@H](O)[C@@]21O | 1 |
C63H106O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC | 1 |
C20H24O8 | C[C@@H]1O[C@@H](OC[C@@]2(O)CO[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CC[C@@H]7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@](C)(CO)[C@@H]8CC[C@@]7(C)[C@]5(C)C[C@H]6O)OC[C@H](O)[C@@H]4O)O[C@H]3C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O | 0 |
C63H118O6 | CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC | 1 |
C27H30O17 | CC(C)=CCC1=C2O[C@@H](C)C(C)(C)C2=C2OC3=C(O)C=CC=C3C(=O)C2=C1O | 0 |
C18H17NO4 | C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/CO)COC(=O)/C(=C/C)COC(C)=O)CC(=C)[C@H]1C[C@H](O)[C@@H](C)[C@H]21 | 0 |
C12H16O2 | C[C@@H](CCCC(=O)O)C1=CC=CC=C1 | 1 |
C15H24O | CC1(C)CCC[C@]2(C)[C@H](C=O)[C@H]3CC[C@@H]2[C@H]31 | 1 |
C16H23NO4 | COC(=O)[C@H](NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)CC2(CC(=O)O)CCCC2)C1)C(C)C | 0 |
C83H91N3O8S4 | NC(N)C1=CC2=C3C=C1CSSC[C@@H]1C[C@@]4(C=CC(=O)CCC5=CC(=C(O)C=C5)OCCC5=CC(=C(O)C=C5)[C@@H]3CC(=O)C3=C(CC#C2)NC=C3)C[C@]1(O)[C@H]1C=C2CC#C[C@@H]3C[C@H]5CC[C@@]67C=C[C@@](C[C@H]24)(C[C@]5(O)[C@H]2CCC4(CCCC4)[C@@H]32)[C@@H]6CC2=CC=CC=C2[C@H](CO)[C@H]7CSS1 | 1 |
C24H30N2O6 | CC1(C)CC(=O)C2=C(O)C=C(OCC(=O)N3C[C@H]4C[C@@H](C3)C3CCCC(=O)N3C4)C=C2O1 | 1 |
C28H25NO5 | CC1=C(CC2=CC=CC=C2)C(=O)OC2=C(C)C3=C(C=C12)CN(C1=CC=C2OCCOC2=C1)CO3 | 1 |
C57H90O6 | 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)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCC | 1 |
C25H44O8 | C=C[C@@](C)(O)CC[C@@H]1[C@@]2(C)CC[C@H](O)[C@@](C)(CO)[C@@H]2CC[C@@]1(C)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O | 1 |
C26H41NO8 | CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](OC)(C[C@@H]6OC)[C@@](O)([C@@H](O)[C@H]23)[C@@H]14 | 1 |
C25H34O3 | NC1=CC=CC(O)=C1 | 0 |
C15H22Br2O3 | C1=CC=C(CNC2=CC=NC=C2)C=C1 | 0 |
C28H46O5 | C[C@H](CC[C@H](C)C(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C | 1 |
C29H43N3O2 | CC(=O)NC[C@H](C)CCC1=NN=C2C[C@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=C1C | 1 |
C21H19N3O4S | CC1=CC=C(S(=O)(=O)N2C(=O)N3CCC4=C(NC5=CC=CC=C45)[C@@]3(C)C2=O)C=C1 | 1 |
C28H48O5 | C=C(C=O)[C@@H]1C[C@]2(C)[C@@H](C)CC[C@@H](OC(=O)[C@H](C)[C@H](O)/C(C)=C/[C@H](CO)CCCCCC)[C@]23O[C@@H]3C1=O | 0 |
C17H20O6 | C/C=C(/C)C(=O)O[C@H]1CN2CCC[C@H]2[C@H]1COC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)C=C1 | 0 |
C20H16N2O2 | COCCOC(=O)NCC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)O[C@@](C)(OP(C)(=O)OCC2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)C[C@H]1O | 0 |
C8H6O4 | CC(C)CCC[C@@H](CO)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3C[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@]12C | 0 |
C22H21NO5 | CCC(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O | 0 |
C14H20O4 | CCCCC/C=C/C1=C(CO)C(=O)[C@H]2O[C@H]2[C@@H]1O | 1 |
C23H26O4 | CC1=CC[C@H]2[C@H](CCC(=O)C2(C)C)[C@H]1COC1=CC=C2C=CC(=O)OC2=C1 | 1 |
C13H17NO | C=CC1=C2ON=NN2C=C1 | 0 |
C24H30O8 | CCCCCC1=CC(OC)=CC(OC)=C1C(=O)OC1=C(O)C=C(CCC)C(C(=O)O)=C1O | 1 |
C18H20O6 | COC1=C(O)C=C([C@H]2COC3=CC(O)=CC=C3C2)C(OC)=C1OC | 1 |
C24H19NO7 | C#CC1=CC=CC(C2=CC(=O)N(C)C3=CC=C([C@](O)(C4=CC=C(Cl)C=C4)C4=CN=CN4C)C=C23)=C1 | 0 |
C25H28O9 | CC(C)[C@@H]1CCC2=C(CC[C@H]3[C@](C)(CO)CCC[C@]23C)[C@H]1O | 0 |
C36H54O12 | CC(=O)C1=CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@@H]3CC[C@]12C | 0 |
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