formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C22H20O13 | COC1=CC(C2=C(O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O |
C35H49N2O5 | CCCCC1=[O+]C(CCC2=CC=C(O)C(OCC[C+]3C=C4C(=N3)CC[C@H]3CCC[C@@H]3[C@H]4CNC[C@H](C)O)=C2)=CC1CO |
C29H48O2 | C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(O)[C@@H]1CC3)C(C)C |
C33H40O11 | C=C1[C@@H]2[C@H](OC(C)=O)OC=C([C@H](OC(C)=O)[C@@H](C=C(C)C)OC(C)=O)[C@H]2CC[C@]2(C)O[C@H]2[C@@H](OC(=O)C2=CC=CC=C2)[C@H]1O |
C16H18NO4 | O[C@H]1[C@H]2C3=CC4=C(C=C3C=[N+]3CC[C@H](C[C@@H]1O)[C@H]23)OCO4 |
C20H26O4 | CC1=CCC[C@@]23O[C@@]4(C5=COC=C5)C[C@]2(C)[C@@H](C)C[C@@H](O)[C@@]13CO4 |
C24H36N4O6S2 | CC=C1/N=C(\O)[C@H]2CSSCCC=C[C@H](C/C(O)=N/[C@H](C(C)C)/C(O)=N/2)OC(=O)[C@H](C(C)C)/N=C/1O |
C9H14O3 | C[C@]12CC[C@H](CC1)[C@H](C(=O)O)O2 |
C28H37NO8 | C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12 |
C21H23NO4 | CCN(CC)CC1=C(O)C=CC2=C1OC=C(C1=CC=C(OC)C=C1)C2=O |
C34H41N3O5 | COC1=CC=C(CN2C(=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)C=C1 |
C32H39Cl2N3O4 | C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N(CCC2=CCCCC2)C(=O)[C@@H]2[C@@H](C(=O)NC3=CC(Cl)=CC(Cl)=C3)[C@@H]3C=C[C@]21O3 |
C30H24O11 | OC1=CC=C([C@@]23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4O[C@H](C4=CC=C(O)C(O)=C4)[C@@H](O)C5)O2)[C@@H]3O)C=C1 |
C58H112O6 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)C |
C16H24O2 | COC(=O)/C=C(C)\C=C\[C@H]1C(C)=CCCC1(C)C |
C22H13ClO6 | CC1=CC(O)=C2C(=O)C=C(C3=C(C)C=C4C(=O)C=C(Cl)C(=O)C4=C3O)C(=O)C2=C1 |
C21H20O10 | O=C1C2=CC=CC=C2C(=O)C2=C1C=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(CO)=C2O |
C17H14O8 | COC1=CC(O)=C(C2=C(OC)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O |
C22H32O7 | CCCCCC1=CC=CC(OC)=C1C(=O)O[C@@H](C(=O)O[C@@H](C)C(=O)O)[C@@H](C)CC |
C53H84O25S.Na | CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2CO[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)[C@@H]7CC[C@@]89C(=O)O[C@@H](C[C@@]8(C)C7=CC[C@H]6C5(C)C)[C@@H]9[C@@](C)(O)C/C=C/C(C)(C)O)OC[C@@H](OS(=O)(=O)[O-])[C@@H]4O)O[C@@H]3C)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1O.[Na+] |
C17H15N3O4 | O=C1NC2=CC=CC=C2C(=O)N2CCN(C(=O)C3=CC=CO3)C[C@@H]12 |
C83H160O17P2 | CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC |
C16H25N | [C-]#[N+][C@@H]1[C@]2(C)CC[C@H]3[C@@H](C2)[C@@H](C(C)C)C[C@@]13C |
C20H20O4 | CCC1=CC2=C(C=C1OCC1=CC=C(OC)C=C1)OC(=O)C=C2C |
C15H24O2 | C=C1[C@@H](O)C[C@@H]2[C@H]([C@@H]3[C@H]1CC[C@]3(C)O)C2(C)C |
C35H52O12 | CC1(C)CC[C@@H]2[C@@H](O)C(=O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1 |
C22H24N4O5 | NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)C1=C[C@@H](NC(=O)C2=CC=CN=C2)[C@@H](O)[C@H](O)C1 |
C32H36O15 | COC(=O)C1=C(O[C@H]2O[C@H](OC)[C@@H](OC)[C@H](OC)[C@@H]2C)C=C2C=C3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(OC)C(=O)C3=C(O)C2=C1C |
C31H52O2 | C=C(CC[C@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)[C@H](C)CO |
C23H32O6 | COC1=CC(C(=O)O[C@H]2C[C@@](C)(O)C=C[C@]3(C)CC[C@@](O)(C(C)C)[C@H]23)=CC=C1O |
C29H48O | C=C(C)[C@H]1CC[C@]2(C)CC[C@@]3(C)[C@H](CC[C@H]4[C@@H]5CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 |
C28H32O14 | COC1=CC2=C(C(O)=C1[C@H]1O[C@@H](CO[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)C=C(C1=CC=C(O)C=C1)O2 |
C25H20N2O6 | C=CCOC(=O)COC1=CC=C2C(=C1)C1=CC=NC3=C1N2C(=O)C1=C(OC)C(OC)=CC=C13 |
C31H53N9O6 | CC[C@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]2CCCNN2C(=O)[C@H](C)N(C)C(=O)[C@H]2CCCNN2C(=O)[C@@H]2CCCNN2C1=O |
C69H91NO7S2 | CC[C@@H]1CCC2=CC=CC(=C2)[C@@H]2[C@H]3C[C@H]4[C@@H]5C(=CCCN4[C@H]([C@@H](O)[C@@H]4C=CC[C@H](C6CCCC6)C4)[C@@H]3C[C@]23CC[C@@]2(CC[C@@]46CCC[C@@H]4CCC[C@@H](SSC1)C1=CC(=CC=C1)C[C@H]26)C3)O/C(=C1/OC(=O)C(CO)=C1OC)[C@H]5CO |
C15H18N2O10 | CC(=O)NC1=CC([N+](=O)[O-])=CC(C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O |
C16H20O2 | CCCC#CC#C/C=C/C=C/[C@H]1CC[C@@H](OC)O1 |
C16H15NO4 | O=C1O[C@@H]2CC=C3CCN[C@H]3[C@@H]2C2=CC3=C(C=C12)OCO3 |
C15H21NO2 | C[C@H]1CC(=O)N2CCCC3=C(CC2)[C@@H](CC3=O)C1 |
C21H34O4 | C=C(CC[C@]1(C)C2=CCC[C@@](C)(C(=O)OC)[C@H]2CC[C@H]1C)[C@H](O)CO |
C29H46N2O2 | CN[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54[C@H](OC(=O)/C=C/C(C)C)C[C@@H]32)C1 |
C19H18N2O4 | CNC(=O)[C@@H]1CC2=CC=CC=C2N1C(=O)CC1=CC=CC=C1C(=O)O |
C30H30N2O7 | COC1=CC=CC2=C1C=CN2CCCN/C(C)=C1\C(=O)C=C2OC3=C(C(C)=O)C(O)=C(C)C(O)=C3[C@@]2(C)C1=O |
C17H26N4O3 | CN1CCC(N[C@@H]2CO[C@H](CNC(=O)C3=CC=NC=C3)[C@H]2O)CC1 |
C45H84O7 | C/C(=C\CO)CC/C=C(\C)CC/C=C(\C)CCC[C@@](C)(O)CCC[C@](C)(O)CCC[C@](C)(O)CCC[C@](C)(O)CCC[C@]1(C)CC[C@H](C(C)(C)O)O1 |
C36H54N2O10 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C)C(C)C)C(=O)O |
C19H18O8 | COC1=CC(O)=C2C(=O)C(O)=C(C3=CC(OC)=C(OC)C(OC)=C3)OC2=C1 |
C16H22O7 | CC(=O)CCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C1 |
C37H59N3O | C1=CN=CC(CCCCCCCCCCCCCN2O[C@@H](CCCCCCCCC3=CC=CN=C3)[C@H]3CCC[C@H]32)=C1 |
C30H52O4 | CC(C)(/C=C/C[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C)OO |
C20H25N5O5 | CC(=O)N1CCN([C@H]2[C@@H]3OCC(O3)[C@@H](NC(=O)NC3=CC=CC(C#N)=C3)[C@@H]2O)CC1 |
C19H19N3O2 | OC1=CC=CC=C1CN1CC[C@H](C2=NN=C(C3=CC=CC=C3)O2)C1 |
C49H58O26 | COC1=CC(C2=C(O[C@@H]3O[C@@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C)[C@H](O)[C@@H](O)[C@@H]4O)C=C3O2)=CC=C1O |
C61H110O6 | CCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC |
C22H25NO6 | CC1=C(CC(=O)N2CCC[C@H]2C(=O)O)C(=O)OC2=CC3=C(C=C12)CCC(C)(C)O3 |
C21H32O5 | C=C1/C=C(\C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(C)=C/[C@@H](C)C1 |
C24H42Cl6O5S | CCCCCCCC[C@H](Cl)[C@H](Cl)[C@H](O)[C@H](Cl)[C@H](Cl)[C@H](Cl)CCCCCCCC/C(Cl)=C\OS(=O)(=O)O |
C18H22N4O2 | CC1=CC=CC(C2=NN=C(C)C(N3CCC4(CC3)OCCO4)=N2)=C1 |
C21H29NO5 | COC1=CC2=C(CCCN3CCC4=C[C@H](O)[C@H](OC)C[C@]423)C(OC)=C1OC |
C25H26O14 | COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[C@H]4O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@H]4O)C(OC)=C3O2)=CC=C1O |
C20H15N3O3 | CC1=CC(NC(=O)CN2C(=O)C3=CC=CC=C3C2=O)=C2C=CC=CC2=N1 |
C20H28O4 | C=C1C[C@@H](O)[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC(=O)C1=COC=C1 |
C20H34O4 | C[C@]1([C@H](O)CO)CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@H](O)[C@]3(C)CO)C1 |
C13H24O10 | CO[C@@H]1O[C@@H](C)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O |
C21H26O7 | COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC[C@H](O)[C@@H](C)[C@@H]1O[C@H]1C=C(C)C |
C27H21N3O3 | CC(=O)[C@@H]1N2C3=CC=CC=C3C=CC2[C@H](C(=O)C2=CC=NC=C2)[C@]12C(O)=NC1=CC=CC=C12 |
C17H16O6 | O=C(CCC(=O)C1=CC=C(O)C(O)=C1)CC1=CC=C(O)C(O)=C1 |
C47H86O6 | CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC |
C26H26N4O5 | CCN1C=C(C(=O)N[C@@H](C)C(=O)NCCC2=CNC3=CC=CC=C23)C(=O)C2=CC3=C(C=C21)OCO3 |
C19H26O7 | C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@H](OC(C)=O)C[C@@H](O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12 |
C10H14O2 | CC1(C)[C@H]2CC(=O)[C@]1(C)C(=O)C2 |
C34H48N2O7 | CO[C@H]1/C=C\C=C\C=C\C[C@H](OC(=O)[C@@H](C)NC(=O)CC(C)C)[C@H](C)[C@@H](O)C(C)=CCCC2=CC(O)=CC(=C2)NC(=O)C1 |
C28H34N4O6 | CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N1C(=O)NC2=CC=CC=C2C1=O)C(=O)N[C@@H](C(=O)O)C(C)C |
C17H16Br2N2O6 | COC(=O)C1=CN(C[C@H](C)N2C=C(C(=O)OC)C=C(Br)C2=O)C(=O)C(Br)=C1 |
C26H30N6O4 | O=C(COC1=CC=CC=C1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2N1N=NN=C1C1=CC=CC(CN2CCCC2)=C1 |
C23H17BrO4 | CC1=C(OC2=CC=CC=C2Br)C(=O)C2=CC=C(OCC3=CC=CC=C3)C=C2O1 |
C29H34O10 | C=C(OC(=O)[C@@H]1C(=O)[C@@]2(C)[C@@H](C=C[C@H]3[C@H](O)[C@@H](C)[C@H](OC(C)=O)C[C@@H]32)C[C@H]1/C=C\C=C/C=C\C(=O)O)C(=O)O |
C27H30O16 | C[C@@H]1O[C@H](OC2=CC3=C(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@@H](O)[C@H](O)[C@@H]1O |
C63H114O6 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC |
C46H55NO6 | COC1=CC=C2C=C1OCC1=CC3=CC=C(O)C(=C3C=C1)CC#CO[C@@H](CC1(CCCCCC3=CC=CC(NC[C@H](C)O)=C3)CCCC1)CC(=O)CC2 |
C36H50O16 | C=C1[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)[C@@H]2O[C@H]2[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O |
C27H19NO6 | COC1=CC=CC(N2C(=O)[C@@H]3[C@@H](C2=O)C2(O[C@H]3C3=CC=CC=C3)C(=O)C3=CC=CC=C3C2=O)=C1 |
C21H20O8 | O=C(C=CC1=CC=C(O)C=C1)OC[C@@H](O)COC(=O)C=CC1=CC=C(O)C(O)=C1 |
C22H28O8 | C/C=C(\C)C(=O)O[C@H]1C[C@@H](C)C(=O)CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C12 |
C21H26O7 | C=C(C)C(=O)O[C@H]1C[C@]2(COC(C)=O)O[C@@H]2CC/C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12 |
C15H26O2 | CC(C)C1=C[C@@H]2[C@H](CC[C@]2(C)O)[C@](C)(O)CC1 |
C25H27NO7 | CCCOC(=O)C1=CC=C(OC2=C(C)OC3=C(CN4CCOCC4)C(O)=CC=C3C2=O)C=C1 |
C24H33NO5 | CCCCNC(=O)OC[C@]12CO[C@@H](C3=CC4=C(C=C3)OCO4)[C@H](C(C)=C[C@@H]1C)[C@H]2C |
C18H26N2O3 | C[C@@H]1C[C@H]2CC(NC(=O)C(=O)O)=C3CCCN4CCC[C@H]2[C@]34C1 |
C27H29N3O5 | O=C1[C@@H]2C(CC3=CC=C(O)C(O)=C3)NC3(C(=O)NC4=CC=CC=C43)[C@@H]2C(=O)N1C1CCCCCC1 |
C25H42N2O7 | CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)C[C@@](N)([C@H]5[C@H]6O)[C@@H]([C@H](OC)[C@H]23)[C@@H]14 |
C47H90O6 | CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)CC |
C58H57N3O11 | COC1=C2C=C[C@H](C3=C4C=C(CNC5CCCCC5)C=C[C+]4N=C3)OC[C@H]3O[C@@H]4OC2=C2C(O)=C(C(=O)CN5CC6=C(C=CC=C6C5=O)CC#CO[C@@H]([C@@H]3O)[C@]4(O)CO)C3=C4C(=C[C@@H]5CCC[C@H]35)CCC1=C42 |
C31H44N4O3S | C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1[N+](C)=CC2=C(C3=CC=CC=C3N2C)C1(C)C)C(C)(C)C)C(=O)S |
C32H36Cl2N4O4 | CN(CCN1C(=O)[C@@H]2[C@H](C(=O)NC3=CC=C(Cl)C(Cl)=C3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1)CC1=CC=CC=C1 |
C20H22N2O10 | COC1=CC(C)=C(C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](N3C=CC(=O)NC3=O)O[C@@H]2CO)C(O)=C1 |
C28H44O | C[C@@H]1[C@H](C)C[C@H]2C[C@]23CC[C@@]2(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C[C@H]5CC[C@]42C)[C@@H]13 |
C30H46O6 | C/C(=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H](C(C)(C)C(=O)O)[C@](C)(CC(=O)O)C3=CC[C@]12C)C(=O)O |
C34H38N2O6 | C=C1[C@@H](C)[C@H]2[C@H](CC3=CNC4=CC=CC=C34)N=C(O)[C@]23C(=O)C=CC(=O)[C@H](OC(C)=O)C(C)=C[C@@H](C)CC=C[C@H]3[C@@H]1O |
C11H20O3 | CC(C)(O)CCC[C@@H]1C[C@@H]1CC(=O)O |
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