formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C65H126O6 | CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C |
C28H29NO5 | COC1=CC2=C(C=C1OC)C1=C[C@@H](C3=CC=C4OCOC4=C3)C3=C(CC(C)(C)CC3=O)N1CC2 |
C20H24O7 | C=C[C@@]1(C)CCC2[C@@]3(C)C4OC(=O)[C@H]3C=C(CC(=O)OC)[C@]2(O4)[C@H]1C(=O)O |
C25H28N4O5 | CC[C@@H](C)[C@@H](C(=O)N1C[C@H]2C[C@H](C1)C1=CC=C([N+](=O)[O-])C(=O)N1C2)N1CC2=CC=CC=C2C1=O |
C45H86O6 | CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)C |
C51H70N4O5.Ni | CCCCCCCCCCCCCCCCCCCC(=O)OC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4[N-]C(=C5C)C=C4N=C(C=C1[N-]2)C(C)=C4CC)[C@@H](CCC(=O)O)[C@@H]3C.[Ni+2] |
C19H36O3 | C=CCCCCCCC[C@@H](O)[C@H]1C[C@H](O)[C@H](CCCCC)O1 |
C8H17N5O3 | N=C(N)NCCC[C@H](N)C(=O)NCC(=O)O |
C20H26O4 | CC1=C(C)[C@@H]2CC(=O)C3=CC(C[C@@H](C)O)=C(O)C(O)=C3[C@@]2(C)CC1 |
C40H56O3 | CC(/C=C/C=C(C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)C1C=C2C(C)(C)CCCC2(C)O1 |
C12H15NO2 | O=C(O)C1=CC=C(C2CCNCC2)C=C1 |
C20H35BrO2 | CC1(C)[C@@H](Br)CC[C@]2(C)[C@H]3CC[C@](C)(O)[C@@H](CO)[C@]3(C)CC[C@@H]12 |
C27H38O | CC(C)C/C=C/C(C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C |
C32H38O9 | CC(=O)O[C@H]1[C@@H](O)C[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](O/C=C/C4=CC=CC=C4)[C@H](OC(=O)C4=CC=CC=C4)[C@]12C)[C@H]3O |
C20H36O6 | C[C@@H](O)CCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O |
C53H102O6 | CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C |
C40H56O3 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\[C@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1 |
C54H104O6 | CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C |
C20H24O8 | C=C(C)[C@@H]1[C@@H]2OC(=O)[C@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(CC(C(=O)OC)=C(C)O3)[C@]1(C)[C@H]2O |
C16H13NO3 | COC1=C(C2=CC=CC=C2)C2=CC(O)=CC=C2NC1=O |
C42H72O14 | CC(C)=CCC[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(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C |
C30H44N4O3 | COCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@@H]2N(CC1=CC=CC=N1)CC1=CC=CC=N1 |
C19H25NO10 | N#C[C@H](O[C@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CC=C1 |
C36H55NO5 | CC(=O)O[C@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@H]4C[C@@](C)(C(=O)N5CCOCC5)CC[C@]4(C)CC[C@@]23C)C1(C)C |
C51H60O28 | CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@]3(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)C3=CC=CC=C3)O[C@H](CO)[C@H]2OC(=O)/C=C/C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O |
C15H26O2 | CC1(C)CCCC2(C)[C@@H]3C1[C@@H](O)[C@@]2(C)C[C@H]3O |
C22H28O8 | C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H]3O[C@@]3(C)C[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12 |
C20H30O2 | C=C(C=O)[C@H]1C/C=C(\C)CC/C=C(/C)CC/C=C(\C)C(O)C1 |
C17H17N3O3 | O=CC1=CC([N+](=O)[O-])=CC=C1N1CCCC[C@H]1C1=CC=CN=C1 |
C43H49N7O10.C28H35N3O7 | CC1=C/[C@@H](O)CC(=O)CC2=NC(=CO2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@H](C)/C=C\C(=O)NC\C=C\1.CC[C@@H]1NC(=O)[C@@H](NC(=O)C2=NC=CC=C2O)[C@@H](C)OC(=O)[C@H](C2=CC=CC=C2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@@H]2CCCN2C1=O |
C14H17N3O3S | CC(=O)N1CCN2C(=O)[C@H](CC3=CC=CS3)NC(=O)[C@H]2C1 |
C11H16O5 | CC1(C)C[C@@]2(CCO1)OC(=O)C[C@H]2C(=O)O |
C26H17NO8 | COC1=CC(C2=C3C4=CC(O)=C(O)C=C4C=CN3C3=C2C2=CC(O)=C(O)C=C2OC3=O)=CC=C1O |
C15H24O3 | C/C(=C\CC[C@]1(C)[C@@H]2CC[C@@H](C2)[C@@]1(C)O)C(=O)O |
C31H38N2O12 | CC[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1=C(C)C(=O)N2CC3=CC4=CC=CC=C4N=C3C2=C1 |
C15H24N2O2 | O=C1CCC[C@H]2[C@@H]3CCC[N@@+]4([O-])CCC[C@H](CN12)[C@@H]34 |
C30H40N4O5S | CSC1=CC=CC(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN2CCOCC2)[C@H]4C(=O)NC2CCCCC2)=C1 |
C22H34O6 | C=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C |
C47H72N8O9 | CCC(C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)CC)NC1=O |
C25H33N3O5 | C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C5=CC=C([N+](=O)[O-])C=C5)CC4)[C@H]3[C@@H]3O[C@@]132 |
C20H16O7 | COC(=O)C1=CC(C)=CC(OC)=C1C1=C(O)C2=CC=CC(O)=C2C(=O)C1=O |
C30H34O15 | COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)OC(=O)C[C@H](O)C2=CC=C(O)C=C2)C(=O)O1 |
C19H25N3O5 | C#CCNC(=O)C[C@@H]1O[C@H](CNC(=O)C2=CC=C(N(C)C)C=C2)[C@@H](O)[C@H]1O |
C90H99NO4 | CCOC1=CC2=C(C=C1O)[C@H]1C=CC[N@@+]3(C)CCC4=C(C2=C(OC[C@@H]2[C@H](CC5=CC=C([C@]67C[C@@H](CCC(C)C)[C@@H](CC8=CC=CC=C8)[C@H]6CCC6=CC=CC=C67)C=C5)C[C@H]5CC6=CC(=CC=C6)CC6=CC(=CC=C6)[C@@]67CCCC[C@@H]6CCC6=CC=C(C=C67)C[C@@H]52)C(OC)=C4)[C@H]13 |
C19H17ClN2 | ClC1=CC=C(CN2C=CC(=[NH+]CC3=CC=CC=C3)C=C2)C=C1 |
C30H46O3 | C=C(C)[C@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
C59H102O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC |
C60H88N2O23 | CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CC[C@H](O)C(C)O4)C(C)O3)C(C)O2)C2=C(O)C3=C(C(=O)C4=C(O)C=CC(O)=C4C3=O)C(O)=C2[C@@H]1O[C@H]1C[C@H](N(C)C)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3CC[C@H](O)C(C)O3)C(C)O2)C(C)O1 |
C10H14O2 | CCCC1=CC=CC(O)=C1CO |
C20H19ClN2O4 | COC1=CC=C(Cl)C=C1C1=CC=C2NC(=O)[C@@H]3[C@H](OC)CCN3C(=O)C2=C1 |
C21H30O11 | CC(=O)O[C@@H]1[C@H](OCC2=CC=CC=C2)O[C@@H](CO)[C@@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O |
C20H30O12 | OC[C@H]1O[C@@H](OCCC2=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O |
C28H38O4 | CC(C)=CCC/C(=C\CC/C(C)=C/CC[C@@]1(C)C=CC2=CC(O)=C(C)C(C)=C2O1)C(=O)O |
C15H18O3 | CC(C)[C@@H]1CC(=O)C2=COC3=C2[C@H]1C[C@@H](C)C3=O |
C24H42O21 | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H]4O[C@H](O)[C@H](O)[C@@H](O)[C@@H]4O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O |
C20H20O4 | CCC1=CC(=O)OC2=C(C)C(OCC3=CC=CC=C3OC)=CC=C12 |
C32H44O8 | CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)[C@H]1[C@H](O)C[C@]2(C)[C@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C |
C21H36O5 | C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](O)CO |
C29H46O4 | CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(O)[C@@H]5CC[C@]43C)[C@@H]2C1 |
C21H17N3O5 | COC1=CC(C2=C(C3=C(O)C(=O)C=C(C)O3)NC(C3=CC=CN=C3)=N2)=CC=C1O |
C21H20ClN3O2S | CC1=C(Cl)C=CC=C1NC(=O)[C@@H]1C[C@H]2CSCN2[C@@]12C(=O)NC1=CC=CC=C12 |
C48H92O6 | CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC(C)C |
C29H34O16 | COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4OC(CO[C@@H]5OC(C)[C@H](O)[C@H](O)C5O)[C@@H](O)[C@H](O)C4O)C=C3O2)=CC(OC)=C1O |
C20H29N5OS | CN1CCN(CC2=NC(C3(O)CCN(CC4=CC=CC=N4)CC3)=CS2)CC1 |
C59H76O32 | 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)OCCC1=CC=C(OC(=O)C[C@@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)C[C@@H]4C(C(=O)OC)=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)/C4=C/C)[C@@H](O)[C@H](O)[C@H]3O)/C2=C/C)C=C1 |
C21H36O | CC1(C)CC[C@@]23CC1C[C@@H]2CC[C@@H]1C(C)(C)C[C@H](O)C[C@@]13C |
C26H30O5 | COC1=CC=C2C(=C1CC=C(C)C)O[C@H]1C3=CC(CC=C(C)C)=C(O)C=C3OC[C@@]21O |
C15H24 | C/C1=C/[C@H]2[C@H](CC/C(C)=C\CC1)C2(C)C |
C13H17N5O2 | CC(C)N1C[C@H](O)C[C@H]1C1=NC(C2=CN=CC=N2)=NO1 |
C16H18O7 | CO/C(=C\C(=O)O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1C1=CC=CC=C1 |
C33H56O4 | CCCCCCCCCC[C@H](C)CCCCCCCCCCCOC(=O)/C=C/C1=CC=C(O)C(OC)=C1 |
C15H10O2 | O=C1OC2=CC=CC=C2C=C1C1=CC=CC=C1 |
C19H32O6 | CO[C@H](CCCC[C@@H](C)C/C(C)=C/C(C)=C/C(=O)O)[C@@H](CO)C(=O)O |
C17H21NO5 | CC1=C(CCC(=O)NC(C)(C)CO)C(=O)OC2=CC(O)=CC=C12 |
C16H15NO2 | COC1=C2C=CC=CC2=C(OC)C2=C(C)C=CN=C12 |
C58H112O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC(C)C |
C28H42O7 | COC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(CO)C1C[C@@H]3O |
C23H22O8 | CC(=O)O[C@H]1[C@H](OC(=O)C2=CC=CC=C2)C=C[C@H](O)[C@]1(O)COC(=O)C1=CC=CC=C1 |
C9H11N5O4 | NC1=NC(=O)C2=C(NCC(C(=O)[C@@H](O)CO)=N2)N1 |
C15H16O8 | COC1=C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=CC2=C1OC(=O)C=C2 |
C26H30N4O5 | COC1=CC=C(CCN2C(=O)N[C@@H](CCC(=O)N3C[C@H]4C[C@@H](C3)C3=CC=CC(=O)N3C4)C2=O)C=C1 |
C14H24N2O4 | CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)NC1CCCCC1 |
C40H54O10 | C=C1C(=O)O[C@@H]2C[C@@H](C)[C@]34C[C@]5(C(=O)O[C@H]6CC(C)=C([C@H](C)CCCOC(C)=O)[C@H](OC(=O)CC(C)CC)[C@H]65)[C@H](C(C)=C3C[C@@H]12)C4OC(C)=O |
C22H26N2O4 | CCOC(=O)[C@@H](CC1=CC=C2OCN(CC3=CC=CC=C3)CC2=C1)NC(C)=O |
C10H10O3 | CC[C@@H]1OC(=O)C2=CC(O)=CC=C21 |
C30H37N | CC1=C2C[C@]34CC[C@@H](C)[C@@]2(CC1)[C@@]3(C)CC1=CCC2=C1[C@@]41C=C[C@]3(CCC[C@@]34C[N@]41)C2 |
C27H38N2O3 | C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(CN4CCN(C5=CC=C(OC)C=C5)C(C)C4)[C@H]3CC12 |
C20H20ClN3O3 | CC1=CC(NC(=O)N2CC3(CC(=O)N(CC4=CC=CC=C4)O3)C2)=CC=C1Cl |
C26H32O9 | C=C1C[C@H]2[C@]3(C)C(=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@@]12C)C(C)(C)C(=O)C[C@@H]3O |
C30H41N3O7 | CC[C@@H](CC=O)CC[C@H](/C=C/C(=O)CCC1=CC=C(O)C(OC)=C1)CC1=CC(NC(=N)NC)=C(O)C(OCO)=C1 |
C38H74O5 | CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCC(C)C |
C12H20O2 | CCOC(=O)[C@H]1C(=C(C)C)CC[C@@H]1C |
C15H16O8 | O=C1C[C@@H](C2=CC=C(O)C=C2)[C@]2(O1)C(=O)O[C@H]([C@@H](O)CO)[C@H]2O |
C21H24O9 | O=C1OC2=C[C@@H](O)CCC2=C1C(OC1OC(CO)C(O)C(O)C1O)C1=CC=CC=C1 |
C19H21NO3 | CC1=CC=CC([C@H]2C[C@@H](O)[C@@H](O)[C@@H]2NC(=O)C2=CC=CC=C2)=C1 |
C28H34O2 | C=CCC1=CC(C2=CC=C(O)C(CC=C)=C2)=C(O)C([C@H]2C=C(C)CC[C@@H]2C(C)C)=C1 |
C15H14O5 | COC1=C2OC(C(C)(C)O)=CC2=CC2=C1OC(=O)C=C2 |
C44H84O6 | CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C |
C3H6OS | CSC(C)=O |
C23H31NO4 | COC1=CC=C(CNC[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)C=C1 |
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