formula
stringlengths 2
21
| smiles
stringlengths 4
474
| label
int64 0
1
|
|---|---|---|
C47H84O5 | CCCCCCCCC=CCC=CCC=CCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC | 1 |
C32H49NO3 | CC(=O)O[C@H]1[C@H](O)C2=C(C)[C@@H](O)C[C@@]2(C(C)(C)O)[C@@H](OC(=O)C2=CC=CC=C2)C2[C@@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O | 0 |
C21H31ClO3 | O=C(NCCC1=CNC=N1)[C@H](CC1=CC=CC=C1)N1C(=O)NC2=CC=CC=C2C1=O | 0 |
C24H38N4O5 | NC1=C(C(=O)O)C=CC2=C1C(=O)C1=CC=CC=C1C2=O | 0 |
C22H29N3O | COC1=CC2=C(C=C1OC)CN(C(=O)N[C@H](C(=O)NCCC1=CNC3=CC=CC=C13)C(C)C)CC2 | 0 |
C30H50O | CC1(C)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@@]3(C)[C@@H]2C1)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC4 | 1 |
C27H34O9 | C=C[C@]1(C)C=C2C(=O)C(O)=C3C(C)(C)CCC[C@]3(C(=O)O[C@H]3C(=O)C=C(OC)[C@@H](O)[C@H]3O)[C@@]2(O)CC1 | 1 |
C15H24O2 | CC(C)CN1C(=O)/C(=C/N2C[C@@H]3C[C@@H](C2)C2=CC=CC(=O)N2C3)SC1=S | 0 |
C27H37NO3 | CCC(=O)N(CC[C@H](C1=CC=CC=C1)[C@@H]1CCOC(C)(C)C1)CC1=CC=C(OC)C=C1 | 1 |
C48H78O19 | CC1(C)CC[C@@]2(CO)C(=C3C=C[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H]2O)C1 | 1 |
C35H63N5O7 | C[C@@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O | 0 |
C20H30O4 | C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(C)[C@@H]2[C@@H](O)C[C@@H]1[C@H]3O | 1 |
C67H118O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC | 1 |
C23H33NO5 | CC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=C/C(=N\OCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C | 1 |
C15H22O3 | CC1=CC[C@@]2(C)[C@@H](O)CC[C@H](C(=O)O)[C@@H]2C=C1C | 1 |
C32H50O4 | CC(=O)O[C@H]1CCC2=C1C1=CC(C)=CC(O)=C1C(=O)O2 | 0 |
C36H52O21 | 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@@H]4O[C@H](COC(=O)/C=C/C5=CC=C(O)C=C5)[C@@H](O)[C@H](O)[C@H]4O)=C(C4=CC=C(O)C(O)=C4)OC3=C2)[C@H](O)[C@H](O)[C@H]1O | 0 |
C43H74O5 | O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@@H]2O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O | 0 |
C30H37NO7 | C=C1C(=O)O[C@@H]2[C@]3(C)CC/C=C(/C)[C@@H](OC(C)=O)[C@@H](OC(=O)[C@@]4(C)O[C@@H]4C)[C@@]12O[C@H]3O | 0 |
C33H44O13 | CCN(CC)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CC3=C(N=C(NCC4=CC=CC=C4)S3)[C@@H](C)[C@@H]2[C@H]1O | 0 |
C30H46O7 | C[C@]1(C(=O)O)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@@H]2C1 | 1 |
C57H77N9O9S | COC1=CC(OC)=C2C(=O)[C@@]3(OC2=C1Cl)C(O)=C(C(CC(=O)NCC1=CC=C(S(N)(=O)=O)C=C1)C1=CC=C(SC)C=C1)C(=O)C[C@H]3C | 0 |
C20H38O | CC[C@@]12O[C@@H]([C@@H](C)[C@H]3CC[C@H]4[C@@H]5[C@H](O)CC6=CC(=O)C=C[C@]6(C)[C@H]5C[C@H](OC(C)=O)[C@]34C)C[C@@](C)(O1)C(C)(C)O2 | 0 |
C20H32O | C=C/C(C)=C/C[C@H]1C(=C)CC[C@H]2C(C)(C)[C@H](O)CC[C@]12C | 1 |
C36H54O15 | CCC/N=C1\CC(C)(C)CC(=O)[C@H]1C(=O)CCC | 0 |
C36H52O9 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC | 0 |
C27H27NO8 | CC(=O)C1=CC=C2C=CC3=CC=CC=C3C2=C1 | 0 |
C21H28N6O3S | COC1=CC2=C(C=C(C3=C(OC(C)=O)C=C(OC(C)=O)C(C)=C3OC)O2)C2=C1CC[C@@H](C1=CC=CC=C1)O2 | 0 |
C59H114O6 | CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C | 1 |
C44H71N13O15 | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@@H](O)C(C)C)NC(=O)[C@@H]([C@H](O)C2=CC=C(O)C=C2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)N)[C@H](O)C(N)=O)[C@@H](C(N)=O)OC1=O | 1 |
C24H26O8 | C[C@@H]1O[C@H]2OC(=O)[C@]3(C)C[C@@H]4[C@](C)(C(=O)C=C5C(=CC(=O)OC5(C)C)[C@@]45CO5)[C@@H](C1=O)[C@H]23 | 1 |
C29H46O | C=C(C)[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)CC | 1 |
C25H33ClO9 | CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)CC3=CC(=O)[C@H]4[C@](C)(CO)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@H]12 | 0 |
C21H19NO4 | COC1=CC=CC(N2COC3=CC=C4C5=C(CCC5)C(=O)OC4=C3C2)=C1 | 1 |
C18H16O9 | C=C(C(=O)O)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(C(=O)O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)C[C@]32C)[C@@]1(C)CCCO | 0 |
C20H28O5 | CCCCCCCCC=CCCCCCCC=CO[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN | 0 |
C39H47N3O7S.Na | CC1=C[C@]2(CC1)[C@H](C)CC[C@@H](C(C)C)[C@H]2NC(=O)[C@H](C)N1C(=O)CC[C@H]1C(=O)O | 0 |
C75H50O48 | 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]2[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]12)C1=CC(O)=C(O)C(O)=C1OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]1[C@@H]3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]3[C@H](O)O[C@@H]1COC2=O | 1 |
C30H44O6 | CCO[C@]12CC=CC(=O)[C@]1(C)[C@H]1CC[C@]3(C)[C@@H]([C@H](C)[C@H]4CC(C)=C(CO)C(=O)O4)CC[C@H]3[C@@H]1C[C@H]2O | 1 |
C36H50O13 | CCCCCCCCCCCCCCCC1=CC(O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)=CC(O)=C1C(=O)OC1=CC(C)=C(C(=O)O)C(O)=C1 | 1 |
C58H74N6O6 | CN[C@@H]1CCC2=C(CC/C(C)=C(\CO)C[C@@]34O[C@@]35C(=O)OC[C@@H]3C[C@@H]6C(=C[C@H]3NCC3CCCCC3)C=CC[C@@H]6CCCC[C@](C)(CC3=CC=C(N)N=C3)CC3=C(C5=O)C(=CC=C3)C4=O)C=CN=C2N1 | 1 |
C32H45NO9 | COC1=CC=C(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)C=C1 | 0 |
C30H39NO6 | C[C@H]1C[C@@H]2CN3C4=C[C@@]5(C)[C@@H]6CC(CO)=CC(=O)[C@H]6[C@@H](C)C(=O)[C@@H]5[C@@]5(COC(=O)C5)[C@]4(C)CC[C@@]3(C1)O2 | 1 |
C27H30O17 | O=C1C=C(C2=CC=C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(O)=C2)OC2=CC(O)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C12 | 1 |
C20H22N2O7 | CC1=CC(O[C@@H](C)C(=O)NCC(=O)NCC(=O)O)=C2C3=C(CCC3)C(=O)OC2=C1 | 1 |
C34H46N2O8 | CCCCC(=O)N[C@@H](C)C(=O)O[C@@H]1C/C=C/C=C/C=C/[C@H](OC)C/C(O)=N/C2=CC(=O)C=C(CC/C=C(/C)[C@@H](O)[C@H]1C)C2=O | 1 |
C29H48N7O18P3S | C=C1C[C@@]2(CC[C@@H](CC[C@]3(O)CCC[C@@H](O)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)[C@H]1C[C@@H]([C@H](O)NC(=N)NC)C[C@H]1CC1=CC=C(O)C=C1 | 0 |
C30H50O2 | CCC[C@@]1(O)[C@H](O[C@H]2CC[C@H](O[C@H]3CC[C@@](O)(C(C)=O)[C@H](C)O3)[C@@H](C)O2)[C@@H](O)[C@H](O[C@H]2C[C@@H](O)[C@@H](O)[C@H](C)O2)[C@H]2CC3=CC4=C(OC)C(OC)=C(C5=C(OC)[C@H](OC)C6=C(O)C7=C(C(=O)[C@]8(O)[C@H]9[C@H](O[C@H]%10C[C@@H](O)[C@@H](O)[C@H](C)O%10)[C@@H](O)[C@H](O[C@H]%10CC[C@H](O[C@H]%11CC[C@@](O)(C(C)=O)[C@H](C)O%11)[C@@H](C)O%10)[C@]8(CCC)O[C@@H]79)C(O)=C6[C@@H]5O)C(O)=C4C(O)=C3C(=O)[C@@]21O | 0 |
C30H26O12 | O=CC1=C(C2=CC=C(O)C(O)=C2)OC(C2=CC=C(O)C(O)=C2)=C1 | 0 |
C26H33NO6 | COC1=CC(O)=C2C(=O)C(C3=CC(C4=CC(=O)C5=C(O)C=C(O)C=C5O4)=CC=C3O)=C(C3=CC=C(O)C=C3)OC2=C1 | 0 |
C81H80O11 | COC[C@@H](CCO)C1=C(CO)C2=CC=C3O[C@]45CCC[C@]6(CCC7=C8C=C9C=CC%10=C[C@H]%11CCC[C@@H]%12C=CC%13=CC=CC=C%13[C@@]%12%11C%11=C%10C(=CC=C%11)[C@H]%10C=CC(C9=C7)[C@@H](CC(=O)O[C@H](C3=C2OC1=O)[C@@H]4OC(=O)/C(=C(/C)CO)CC8)C%10)[C@H]5C[C@H]1C2=CC=CC=C2C=C[C@@H]16 | 1 |
C36H56O10 | COC1(OC)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]2CC[C@@]2(C)C(=O)CC[C@@]32O)C1 | 0 |
C21H23N3O3 | COC1=CC=CC=C1CCNC(=O)CN1C=CC2=C(NC(C)=O)C=CC=C21 | 1 |
C85H156O17P2 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCC | 1 |
C20H30O4 | CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC(C)C | 0 |
C48H88O6 | C=CCN1C(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=NC(N)=NC(O)=C21 | 0 |
C20H26O7 | C=C1C(=O)O[C@H]2/C=C(/C)[C@]3(O)C[C@@H](O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3 | 1 |
C19H22N2O | O=C1C[C@]23C[C@]14CCCN1CC[C@H]([C@H]2C2=CC=CC=C2N3)[C@@H]14 | 1 |
C22H29N5O3 | O=C([C@H]1CN2CC[C@H]1C[C@@H]2CN1C=C(COC2=CC=CC=C2)N=N1)N1CCOCC1 | 1 |
C24H34N2O3S | CC1=CC=C(S(=O)(=O)N/N=C2\CC[C@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@@H]5[C@@H]4CC[C@@H]23)C=C1 | 1 |
C23H24N2O4.ClH | CC1=CC=C2C(C3=CC4=C(CNCCCO)C=NC(C)=C4O3)=CC(=O)OC2=C1C.Cl | 1 |
C28H38O7 | CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5OC(=O)CC=CC5=C(C)[C@H]4CC[C@]23C)C1 | 1 |
C16H26O2 | C=CCCCCCC/C=C\CC[C@@H]1CCC(=O)O1 | 1 |
C26H35NO4 | C=C1C(=O)O[C@@H]2C[C@H](C)C([C@H](O)C[C@@H](C)OC(C)=O)=CC[C@H]12 | 0 |
C55H73N7O6 | CC(C)=C[C@H](C)C[C@@H](C)/C=C/C(=O)O | 0 |
C34H47Br3O3 | CC(=O)O[C@H]1CC(C)(C)[C@@]2(O)C(=O)[C@H](O)O[C@@]2(C)C1 | 0 |
C18H20N2O4 | C[C@]1(O)C[C@H](C2=CC=CC=C2)[C@H]([N+](=O)[O-])[C@@H](C2=CC=CC=C2N)O1 | 1 |
C19H23NO3 | COC1=CC=C(C[C@@H]2C3=CC(O)=C(O)C=C3CC[N+]2(C)C)C=C1 | 1 |
C26H40NO | CC(C)(C[N+](C)(C)CC1=CC=CC=C1)[C@@H]1O[C@H]2CCCC[C@H]2[C@H]2C=CCC[C@@H]21 | 1 |
C25H29NO4 | CC(C)=CC[C@]12C/C=C(\C)COC3=CC=CC(CO)=C3C(=N)C(=C(O)C=C1C)C2=O | 1 |
C30H26ClN3O4 | COC1=CC=CC(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)NC4=C(Cl)C=C(C)C=C43)[C@@]23C(=O)NC2=CC=CC=C23)=C1 | 1 |
C10H12O5 | COC1=CC=C(C2=C(C3=CC=CC(OC(C)=O)=C3)CN3CCC[C@@]3(C)C2)C=C1O | 0 |
C11H14O5 | CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3 | 0 |
C15H18O9 | C/C=C/C[C@@H](C)[C@@H](O)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC1=O | 0 |
C20H14O4 | C=C1CC[C@@H]2[C@](C)(CCC[C@@]2(C)C(=O)OC)[C@H]1CCC1=COC=C1 | 0 |
C20H24O3 | CC(=O)N1CCN(C(C)=O)C1=O | 0 |
C23H24O5 | CC(C)=CCC1=C2O[C@H](C)C(C)(C)C2=C2OC3=C(O)C=CC=C3C(=O)C2=C1O | 1 |
C19H31NO5 | CC(C)NC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@H]3OC(=O)C[C@H]32)[C@]1(C)CO | 1 |
C28H30O6 | COC1=CC=C(C(=O)O[C@H]2/C=C(\C)CC[C@H]3O[C@]3(C)CCCC2(C)C)C=C1 | 0 |
C14H22O2 | CCCCCCCCCC[C@H](O)[C@H]1CCC([C@@H](O)CC[C@@H](O)[C@H]2CC[C@@H](CCCCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)O2)O1 | 0 |
C49H73NO12 | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](OC[C@H]3O[C@@H](OCCC4=CC=C(O)C(O)=C4)[C@H](O)[C@@H](O)[C@@H]3OC(=O)/C=C\C3=CC=C(O)C(O)=C3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O | 0 |
C17H22N4O2S | CC[C@@H](C)NC1=NC=C(C(=O)NC2=CC(C(=O)NC)=CC=C2C)S1 | 1 |
C29H28N2O5 | CCC1=CC=C(C(=O)N[C@@H](CC2=CNC3=CC=CC=C23)C(=O)OCC(=O)C2=CC=C(OC)C=C2)C=C1 | 1 |
C53H102O6 | CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC | 1 |
C42H34O28 | COC(=O)[C@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C1C(CC(=O)O)C(=O)O[C@H]1[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC[C@H]1O[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)C2O | 1 |
C64H124O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C | 1 |
C27H32O15 | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=CC4=C3C(=O)C(O)(CC3=CC=C(O)C=C3)O4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O | 1 |
C20H14O6 | COC1=CC2=C(C=C1OC)C1=C(CO2)OC2=C(C=CC3=C2C=CO3)C1=O | 1 |
C23H32O6 | CC(=O)O[C@H]1C[C@H]2CC[C@H]3[C@@H](CC[C@@]4(C)CC(=O)C[C@@H]34)[C@]23CO[C@@]1(OC(C)=O)C3 | 1 |
C21H34ClNO2 | CC1=C[C@@H]2[C@@H](CC1)[C@](C)(NC=O)CC[C@H]2[C@@]1(C)CC[C@H](Cl)C(C)(C)O1 | 1 |
C25H36O2 | CC(C)=CCC/C(C)=C/CC[C@]1(C)OC2=CC=CC=C2[C@@H]2O[C@@H](C)CC[C@@H]21 | 1 |
C31H33N3O3 | O=C(NC1=CC=C2[C@@H]3C[C@@H](CN(C(=O)C4=CC=C(C5=CC=CC=C5)C=C4)C3)CN2C1=O)C1CCCCC1 | 1 |
C32H26O10 | COC1=CC2=CC(O)=C3C(=O)C=C(C)OC3=C2C(OC)=C1C1=C(OC)C=C(OC)C2=C(O)C3=C(C=C12)OC(C)=CC3=O | 1 |
C30H25N3O7 | COC1=CC=C([C@@H]2CC(=O)OC3=CC4=C(C(=O)O[C@H](C)CCCC(=O)CCCC=C4)C(O)=C32)C(OC)=C1OC | 0 |
C15H23NO3 | C[C@H]1C2=C(C[C@H]3[C@H]1[C@@H](O)[C@@H](OC(=O)C1=CC=CC=C1)[C@@]1(O)C(C)(C)CCC[C@]31C)OC=C2 | 0 |
C40H56N4O5 | CCCCC[C@H](C(=O)CCC1=CC=C(O)C(OCN2C=C3NC=C(C4(C5=CC=CC(C(N)N)=C5)CCCC4)C3=C2)=C1)[C@H](O)C[C@H](O)CCC | 1 |
C22H34O10 | COC(=O)C[C@H]1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@]2(C)CCC(C(=O)OC)=CC[C@@H]12 | 1 |
C42H77O10P | CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO | 1 |
C15H24N2O5S | CC[C@@H]1CN(S(=O)(=O)C2=C(C)ON=C2C)CC[C@H]1CC(=O)OC | 1 |
C31H55NO9 | CC1=CC(N[C@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)=C(N[C@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)C=C1C | 0 |
Subsets and Splits