formula stringlengths 2 25 | smiles stringlengths 4 483 |
|---|---|
C44H59N3O9 | C[C@H]([C@@H](CN=C(N)N)[C@H](O)C(=O)[C@H](C[C@H](C)O)C(=O)O)[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]3C=CC1=CC=CC=C1 |
C27H29NO9 | COC(=O)C1=CC=C(OC2=COC3=CC(OC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)=CC=C3C2=O)C=C1 |
C21H34O5 | CO[C@@H]1OC[C@]2(CC/C(=C/CO)CO)[C@H](C)C[C@H](O)[C@@]13C(C)=CCC[C@H]23 |
C25H34O4 | CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@H]4/C(C(=O)O)=C/C[C@H]32)O1 |
C27H42O4 | 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 |
C23H31NO2 | C=C1CC[C@H]2[C@](C)(CO)[C@@H](O)CC[C@]2(C)[C@H]1CC1=CNC2=CC=CC=C12 |
C59H114O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C |
C58H112O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C |
C61H108O6 | CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC |
C22H30O5 | CC/C=C\C[C@H](O)C(=O)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CCC(=O)O |
C20H24O6 | C=C1C(=O)O[C@@H]2C[C@@H](C)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12)O3 |
C40H54N2O9 | COC1=CC(C(CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)C2=C(O)C=C3/C=C/CCCC(=O)CCC[C@H](C)OC(=O)C3=C2O)=CC(OC)=C1OC |
C48H64O16 | CC(=O)OC[C@]1(C)[C@@H](OC(C)=O)CC[C@]23COC(O)([C@@H](O)[C@H]12)[C@@]12C[C@@H](CC[C@@H]31)[C@]1(CC[C@]13C(=O)[C@]14C[C@H]3CC[C@H]1C13CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@H]1[C@H](O)C4(O)OC3)C2=O |
C17H14O6 | COC1=C(OC)C2=C3C(=C1O)OC(=O)C1=CC(O)=CC(=C13)CC2 |
C22H31NO5S | C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@@H](C)/C=C\C=C\CC1)O[C@@](O)([C@H]1CSC(=O)N1)C2 |
C21H24O6 | COC(=O)[C@@H]1CC[C@@]23COC(=O)C2=CCC[C@@H]3[C@]1(C)CC(=O)C1=COC=C1 |
C23H23NO5 | COC1=CC=C(CNC(=O)COC2=CC(C)=CC3=C2C2=C(CCC2)C(=O)O3)C=C1 |
C30H34O8 | COC1=CC2=C(C(OC)=C1OC)C1=C(C=C(O)C(OC)=C1OC)C[C@H](C)[C@H](C)[C@H]2OC(=O)C1=CC=CC=C1 |
C34H47N3O4 | CC1=CC=C(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C2CCCCCCC2)[C@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)C=C1C |
C35H42N2O9S | COC1=CC(C(CC(=O)NCC2=CSC(C)=N2)C2=C(O)C=C3/C=C/CCCC(=O)CCC[C@H](C)OC(=O)C3=C2O)=CC(OC)=C1OC |
C49H48O20 | COC1=CC(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@]3(COC(=O)/C=C/C4=CC=C(O)C=C4)O[C@H](COC(=O)/C=C/C4=CC=C(O)C=C4)[C@@H](O)[C@@H]3OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O |
C34H40O5 | CC[C@H](/C=C1\OC(=O)C2=C[C@@H]3CC[C@@]21[C@H]1C2=C(CC[C@@H]31)/C(=C/CCCCCCO)OC2=O)CC1=CC=CC=C1 |
C59H104O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC |
C36H30O13 | CC(=O)O[C@H](C)[C@H]1[C@@](C)(O)CC(=O)C23O[C@@]12C(=O)C1=CC=C(C2=CC=C4C(=O)C5=C(C(C)=O)C(C)=CC(O)=C5C(=O)C4=C2O)C(O)=C1[C@H]3O |
C24H34O8 | CC(=O)O[C@H]1[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]2CC[C@@H]3C(=O)O[C@@H]4O[C@H](O)[C@]2([C@@H]43)[C@H]1OC(C)=O |
C25H25N3O4 | CC1=C(O[C@H](C)C(=O)NCCCN2C=CN=C2)C=CC2=C1OC(=O)C=C2C1=CC=CC=C1 |
C30H52O14 | CCCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCCCC)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H]1OC(=O)CCCCC |
C22H22O12 | O=C(O)/C=C\C1=CC=C(O[C@@H]2O[C@H](COC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](O)[C@H](O)[C@H]2O)C=C1 |
C14H13N5O3 | O=C(C[C@@H]1NC(=O)C2=CC=CC=C2NC1=O)NC1=NNC=C1 |
C17H18O3 | C/C=C/C#CC#CC#C/C=C/[C@H](CO)OC(=O)C(C)C |
C42H66O14 | C[C@@H]1[C@@H](C)CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@]5(C)CC[C@H](O[C@H]6O[C@@H](C)[C@H](O)[C@@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H]6O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 |
C20H20O6 | COC1=CC([C@H]2OC[C@@H]3C(C4=CC=C5OCOC5=C4)OC[C@H]23)=CC=C1O |
C15H20O3 | C[C@H]1C(=O)C[C@@H]2[C@@H](O)C3=C(CC(C)(C)C3=O)[C@@]21C |
C15H14O5 | C=C(C)[C@H]1CC2=C(C=C3OC(CO)=CC(=O)C3=C2O)O1 |
C60H102O25S.Na | C=CCCC(O)/C=C/C=C/C(O)CC/C=C/C(O)C(O)[C@@H]1O[C@@H](C(O)C(O)C(=C)CCC(O)[C@H]2C[C@@H](O)C(O)[C@H](C(O)C(O)/C=C(\C)CCC(O)CC(O)C(O)C(C)C(O)C(O)C/C=C/CC(O)/C=C/CCCCCOS(=O)(=O)[O-])O2)CC(O)C1O.[Na+] |
C40H55NO6S2 | CCCCCC1=CC=CC(C[C@H]2C[C@H]3[C@@H]4C(=CC[C@@H]5CSSC[C@@H]6CCC[C@H]6C[C@H](O)[C@H](C2)N53)O/C(=C2\OC(=O)C(CO)=C2OC)[C@H]4C)=C1 |
C59H94O28 | CC1(C)CCC2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1 |
C21H34O4 | C=C1[C@@H]2CC[C@@H]3C[C@@]2(C[C@@H](O)[C@@]2(O)[C@H]1C[C@H](O)C2(C)C)C[C@@]3(C)OC |
C50H96O6 | CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCCCCCC(C)C |
C25H21NO6 | CC1=C(CC(=O)NC2=CC=C3OCOC3=C2)C(=O)OC2=CC3=C(C=C12)C1=C(CCCC1)O3 |
C26H39NO5 | CO[C@@H]1CC(=O)[C@@]23C(=O)N[C@@H](CC(C)C)[C@@H]2[C@H](C)C(C)=C[C@@H]3C=C(C)C[C@H](CO)CC1=O |
C38H48O19 | CC(C)=CCC1=C(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O)C2=O |
C12H12O4 | CC(=O)O[C@H]1C=C(C)C2=CC=C(O)C=C2O1 |
C22H37N3O8 | CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC1 |
C55H106O6 | CC(C)CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C |
C45H78NO10P | CCCCCC1=C(C)C(C)=C(CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)COP(=O)(O)OCCN)O1 |
C6H5N3O | NC1=CON=C2C=CN=C21 |
C32H27NO9 | CC1=CC(O)=C2C3=C(C(=O)C4=C(O[C@H]5C[C@H](O)[C@H](O)[C@H](C)O5)C=CC=C4C3=O)N3[C@H](OC(=O)[C@H]3C3=CC=CC=C3)C2=C1 |
C11H10O3 | O=C1CC[C@@H](C(=O)C2=CC=CC=C2)O1 |
C8H9N3O2 | NC1=C(C=O)C=C(C=O)C(N)=C1N |
C37H56O3 | CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)[C@@H](CC)OC5=CC=CC=C5)CC[C@]4(C)[C@@H]3CC[C@]12C |
C56H96O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC |
C21H24N4O6 | CN(C)C(=O)CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC1=NC=CC(C2=CC=C3OCOC3=C2)=N1 |
C33H42O7 | CC(C)=CCC[C@@]1(C)C=CC2=C(O)C(CC3=C(O)C(C)(C)C=C(C(=O)C(C)C)C3=O)=C(O)C(C(=O)C(C)C)=C2O1 |
C39H61N5O11 | CCCCCCCCCCCC(=O)N(O)CCCC[C@H](NC(=O)[C@]1(C)COC(C2=CC=CC(O)=C2O)=N1)C(=O)O[C@H](C)CC(=O)N[C@@H]1CCCCN(O)C1=O |
C22H16N2O4 | COC(=O)[C@@H](C)OC1=CC=C2C(=C1)C1=CC=NC3=C1N2C(=O)C1=CC=CC=C13 |
C20H24O6 | COC1=CC2=C(C3=C1C[C@@H](C)[C@@]1(C[C@@H](O)C[C@H](C)O1)O3)C(=O)C=C(C)O2 |
C49H84O17 | CO[C@H]1[C@H](C)[C@@H]([C@H]2CC[C@H]([C@@H]3CC[C@H]([C@@]4(C)O[C@]5(OC(C[C@@H]6O[C@](O)([C@@H](C)C(=O)O)[C@@H](C)[C@H](O[C@@H]7CC[C@H](OC)[C@@H](C)O7)[C@@]6(C)OC)C[C@@H](OC)[C@H]5C)[C@H](C)[C@H]4OC)O3)O2)O[C@](C)(O)[C@@H]1C |
C16H24O11 | C[C@@]1(O)C[C@H](O)[C@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]21 |
C18H28O2 | O=C(O)CCCCCCCCCCCC1=CC=CC=C1 |
C20H12ClN3OS | OC1=CC=CC=C1C1=NC(C2=NC3=CC=CC=C3C3=C2NC=C3Cl)=CS1 |
C53H102O6 | CCC(C)CCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C |
C25H25NO5 | CCC1=CC(=O)OC2=CC(C)=CC(OCC(=O)C3=C(C)N(C)C4=CC=C(OC)C=C34)=C12 |
C17H16O5 | COC1=CC2=C(C(=O)C[C@@H](C3=CC=CC=C3)O2)C(OC)=C1O |
C53H71BrN2O13 | C=C1CC2CC=CC(=O)O[C@H]3[C@@H](C)[C@@H](CC=CC4=NC(=CO4)[C@H]4C[C@@H](O)C[C@@H](C[C@@H](C1)O2)O4)O[C@@H](/C(C)=C/C1=COC(C[C@]2(O)C[C@H](OC)CC([C@H](O)/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)O2)=N1)[C@@H]3C |
C72H73NO9 | COC1=CC([C@@H]2CC(=O)[C@H]3CC4=C5C6=CC(=C4)CC4=CC7=C[C@H]8C[C@]9%10CC[C@@]3(O)[C@H]([C@H](C#C[C@H]2CC2=CC=CC=C2)C(CC#C[C@@H]5[C@H](O)CC6)N9)[C@]%102C3=CC(O)=C(O)C=C3[C@H]3C[C@@H]2[C@]82C[C@@]35CCC[C@@H]5C=C2[C@H]7C[C@@H]4O)=C(CO)C=C1O |
C30H46O5 | CC1(C)O[C@H]1[C@H]1C[C@@H]([C@@H]2CC[C@]34C[C@]23CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@]24C)[C@@H](O)O1 |
C38H68O18 | CCCCC[C@H](O)CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](O)CCCCCCCCCCCC[C@H](O)C(=O)O)O[C@@H]2COC(C)=O)O[C@H](CO)[C@H]1O |
C13H12O4 | O=C1C=C[C@@H]2O[C@@H](C3=CC=CC=C3)[C@H](O)[C@H]2O1 |
C20H28O7 | C=C(C(=O)/C=C/C(C)(C)OO)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@H]1OC(=O)CC(C)C |
C14H8O6 | O=C1C2=C(O)C=CC=C2OC2=CC(O)=C3OCOC3=C12 |
C13H22O2 | CC[C@]1(C)C[C@@]2(C=C[C@@H](O)CC2)CCO1 |
C19H24Cl2O7 | C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@](C)(O)CCl)CC(=C)[C@@H]1C[C@H](O)[C@](O)(CCl)[C@H]21 |
C15H22O2 | CC1(C)CCC[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@@H]12 |
C19H18O11 | O=C1C2=C(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)C=C(O)C=C2OC2=CC=C(O)C(O)=C12 |
C26H28N2O2S | C=C(C)CSC1=NC2=C(C(=O)N1CC1=CC=CO1)C1(CCCCC1)CC1=CC=CC=C12 |
C20H21N3O4 | COC1=CC=C(CNC(=O)CCC2=NC3=CC=CC=C3C(=O)N2)C=C1OC |
C33H45N3O4 | CC1CCC(N2C(=O)[C@H]3[C@H](C(=O)NC4=CC=C(C(C)C)C=C4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2C)CC1 |
C11H17N3O2 | CN1C[C@H]2CN(C(=O)C3CC3)CCN2C1=O |
C19H30N2O4S | CC1CCN(C[C@@H]2OC[C@H](NCC3=CC=C(S(C)(=O)=O)C=C3)[C@H]2O)CC1 |
C34H30O15 | O=C(/C=C/C1=CC=C(O)C(O)=C1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1 |
C21H30O11 | COC(=O)C[C@](O)(C(=O)OCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C(C)C |
C17H22O6 | C1=CC=C(CO[C@H]2[C@H]3OCCO[C@@H]3O[C@@H]3COCCO[C@@H]23)C=C1 |
C27H34O11 | COC1=CC=C([C@H]2OC[C@@H]3[C@H]2CO[C@H]3C2=CC=C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(OC)=C2)C=C1OC |
C14H24O2 | CC(C)[C@H]1CC[C@H]2O[C@]3(C)CC[C@H]2[C@@H]3[C@H]1O |
C43H45N3O11S2 | C[C@H](C/C=C\C1=CC=CC=C1)[C@H]1CNC[C@]2(O)[C@H](OC3=CC=C4C(=O)[C-](C5=CC=C(O)C=C5)C(C(N)=O)=[O+]C4=C3)O[C@H](C(=O)O)[C@@H](O)[C@@H]2OCSSC[C@@H]1C1=CCN=C1 |
C25H24O7 | CC(C)=CCC1=C(C2=CC(O)=C(O)C=C2O)OC2=C3C=CC(C)(C)OC3=CC(O)=C2C1=O |
C24H27N3O7S | N[C@@H](CCC(=O)N[C@@H](CS[C@H]1C2=CC=CC=C2C2=CC=CC=C2[C@@H]1O)C(=O)NCC(=O)O)C(=O)O |
C32H50O2 | CCCCCC/C=C\CCCCC[C@H](CC(=O)O)C[C@@]1(C2=CC=CC=C2)CCC2(CCCC2)C1 |
C29H46O2 | C=C(C)[C@@H](CC)CC[C@@H](C)[C@H]1CCC2C3C[C@@H](O)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C |
C30H29NO3 | CCOC1=CC=C(N2C(=O)[C@@H]3[C@H]4C5=CC=CC=C5[C@@H](C5=CC=C([C@@H](C)CC)C=C54)[C@@H]3C2=O)C=C1 |
C18H16O7 | COC1=CC(OC)=C2OC(C3=CC=C(O)C=C3)=C(OC)C(=O)C2=C1O |
C20H17NO3 | CC1=CC=CC=C1C1=CC(=O)C2=CC(NC(=O)C3CC3)=CC=C2O1 |
C7H7NO2 | CC1=CN=CC(C(=O)O)=C1 |
C26H36O12 | COC1=CC([C@H](O)[C@@H](CO)OC2=CC=C(CCCO)C=C2OC)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C24H32O6 | CC1(C)C(=O)CC[C@@]2(C)[C@H]1[C@H](O)C[C@]1(C)OC3=CC(=O)[C@H]4C(=O)OC[C@H]4[C@@]3(C)C[C@@H]21 |
C58H102O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCC |
C69H86N6O9S2 | CCC1(C2=C3OC(=O)C4=C3[C@@H](CC2)C[C@H]2C3CC[C@@]5(C6=C3[C@H](CN3C(=O)C=CC3=O)C3=CC=NC(=C3)NCSS[C@H](NC[C@H](O)[C@@H]3CCCC[C@H]3CC3=CNC=N3)[C@@H]([C@H]3CC[C@H]7C[C@@H](CO)C[C@H](CO)C#CC[C@H]3C7)C/C=C/5OC6=O)[C@@H]42)CCCC1 |
C14H16O4 | COC1=CC(C(C)=O)=C(O)C2=C1OC(C)(C)C=C2 |
C27H42O4 | CC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@H]([C@]5(C)C[C@H](O)C(=O)O5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 |
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