formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C25H31N3O2S | CSC1=CC=C(C2=C3[C@@H]4C[C@@H](CN(C5CCN(C(C)=O)CC5)C4)CN3C(=O)C=C2)C=C1 |
C24H28N2O2 | C[C@H]1C[C@@H]2[C@@H](CC(=O)N2CC2=CC=CC=C2)[C@@H]1CNC(=O)CC1=CC=CC=C1 |
C20H24O5 | C=C1C(=O)O[C@@H]2/C=C(\C)CCC=C(C=O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 |
C17H18O6 | C=C[C@]12COC(=O)C(=C)[C@H]1[C@H](OC(C)=O)[C@H]1C(=C)C(=O)O[C@@H]1C2 |
C17H20O5 | C=C1OC(=O)[C@@]2(C1=O)[C@H](O)[C@@H](O)C=C[C@H]2/C=C/C=C/CCC |
C50H96O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C |
C19H20O3 | C[C@@H]1[C@@H](C2=CC=C(O)C=C2)C2=CC3=C(C=C2C[C@H]1C)OCO3 |
C49H72N6O10 | CCC[C@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)CC2=CC=CC=C2)/N=C(/O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)/N=C(\O)C1(C)C |
C22H34O5 | C=C(C)[C@H](O)C[C@H](OC(C)=O)[C@@H](C)[C@H]1C[C@H](O)C(=C)[C@H]2CC=C(C)[C@@H]2[C@H]1O |
C26H28O15 | CC1=C(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(=O)C3=C(O)C(O)=CC=C3C(=O)C2=C1O |
C63H102O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC |
C50H96O6 | CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCC(C)C |
C25H32O11 | CC(C)[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@@]3(C)C(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)[C@H]4O[C@H]4[C@@]2(C)[C@@H]13 |
C21H30O5 | CC(C)=CCC[C@]1(C)OC2=C(C[C@H]1O)C(O)=C(C)C(O)=C2C(=O)C(C)C |
C15H18O5 | CC(C)=CCC1=C(O)C(O)=C(O)C2=C1CC(=O)O[C@@H]2C |
C28H42O4 | CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H](C2=C[C@@H]3O[C@@]34C[C@@H](O)CC[C@]4(C)C2=O)[C@]1(C)CC=O |
C12H13NO3 | CC(=O)C(=CNC1=CC=C(O)C=C1)C(C)=O |
C14H16N2O3S2 | CN1C(=O)[C@]2(CC3=CC=CC=C3)SS[C@@]1(CO)C(=O)N2C |
C24H24N2O5 | COC1=CC=C2NC=C(CCNC(=O)COC3=CC=C4C(C)=C(C)C(=O)OC4=C3)C2=C1 |
C20H29N5O5 | CC(=O)N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)C4CCN(C(C)=O)CC4)[C@@H]3C(=O)N2C1 |
C20H22O4 | CC1=C(C)C2=CC(=O)C3=C(O)C4=C(OC(C)C4)C(O)=C3[C@@]2(C)CC1 |
C20H26N2O2 | CC[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@@]45C[C@@H]([C@@H]2[C@H]5O)N3[C@@H]1O |
C25H27NO6 | CCCC1=CC(=O)OC2=C(C)C(OC(=O)CCCNC(=O)OCC3=CC=CC=C3)=CC=C12 |
C39H68O5 | CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC |
C36H52N4O10 | CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](OC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=COC(=O)C=C1 |
C19H16N2O3 | O=C(C1=CC=C2OCOC2=C1)N1CCC2=C(C1)C1=CC=CC=C1N2 |
C20H28O7 | C=C1C(=O)[C@]23[C@H](O)[C@H]1C[C@H](O)[C@H]2C12CC[C@@H](O)C(C)(C)[C@H]1[C@H](O)C3(O)OC2 |
C26H21NO2 | CC12C3=CC=CC=C3C(C3=CC=CC=C31)[C@H]1C(=O)N(CC3=CC=CC=C3)C(=O)[C@H]12 |
C7H15NO2 | CN[C@H](C(=O)OC)C(C)C |
C24H28N2O7 | COC1=CC=C(C(C2=C(O)C(=O)C=C(C)N2C)C2=C(O)C(=O)C=C(C)N2C)C(OC)=C1OC |
C55H106O6 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC |
C17H15NO4 | COC1=CC2=CC=NC(CC3=CC=C(O)C(O)=C3)=C2C=C1O |
C34H46O17 | COC1=CC=C([C@H]2OC[C@@](CC3=CC=C(O[C@@H]4O[C@H](CO[C@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(OC)=C3)(OC(C)=O)[C@@H]2CO)C=C1OC |
C21H24N2O5 | COC1=CC=C(CNC(=O)C2=CC3=C(OC)C=CC(OC)=C3N2C)C=C1OC |
C15H22O4 | CC1(C)CCC[C@@]2(C)[C@H]1[C@@H](O)C=C1C(=O)OC[C@@]12O |
C28H45NO6 | CCC(C)CC(C)/C=C(\C)[C@@H]1O[C@H](C2=C(O)C([C@@]3(O)CC[C@@H](O)C[C@@H]3O)=CN(C)C2=O)CC[C@H]1C |
C20H19N3O4 | CO[C@]1(CC2=CC=CC=C2)N=C(O)[C@@H](C)N2C1=NC1=C(C=CC=CO1)C2=O |
C16H23N3O5 | CCCCN(CCCC)C(=O)C1=CC([N+](=O)[O-])=C(C)C([N+](=O)[O-])=C1 |
C28H42N2O3 | CCOC(=O)N/N=C1/C=C2CC[C@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@@H]3CCCC[C@]34C(C)=O)[C@@]2(C)CC1 |
C59H114O6 | CCC(C)CCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C |
C20H28O5 | C=C1CC/C=C(\C)C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]2O[C@@]2(C)CC[C@@H]1OO |
C24H35NO9 | C[C@H]1[C@H](OC(=O)CCC(=O)N2CCCC2C(=O)O)O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1C24OO3 |
C56H108O6 | CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCCC(C)C |
C19H17N3O4 | COC1=CC=C(NC(C)=O)C=C1NC(=O)C(=O)C1=CNC2=CC=CC=C12 |
C15H18O9 | O=C(/C=C/C1=CC=C(O)C(O)=C1)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O |
C43H84O5 | CCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC |
C15H22O5 | C[C@H]1CC[C@@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@H]1[C@@]32OO4 |
C45H74O4 | CCCCCCCCCCCCCCCC1=CC2=C(OC3=C(OC)C(CCCCCCCCCCCCCCC)=CC=C32)C(OC)=C1OC |
C11H21NO4 | CC(C)(C)OC(=O)N[C@@H](C(=O)O)C(C)(C)C |
C36H50ClN3O11 | COC1=CC2=CC(=C1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)NC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)[C@H]2OC |
C19H30O9 | CC1=CC(=O)CC(C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(O)/C=C/C(C)O |
C21H24N2O3 | COCCC(=O)N1C[C@H]2C[C@H](C1)C1=C(C3=CC=CC=C3)C=CC(=O)N1C2 |
C22H19NO4 | CC1=CC(C)(C)N2C(=O)C(=O)C3=C2C1=CC(OC(=O)CC1=CC=CC=C1)=C3 |
C7H17N | CCCCCCCN |
C27H28ClN3O7 | COC1=CC=C(CCN2C(=O)[C@H]3[C@@H](C2=O)[C@]2(N[C@@H]3CCC(=O)O)C(=O)NC3=C(Cl)C=C(C)C=C32)C=C1OC |
C45H38O15 | OC1=CC=C([C@H]2OC3=C4C[C@H](O)C(C5=CC=C(O)C(O)=C5)OC4=C([C@@H]4C5=CC=C(O)C=C5O[C@H](C5=CC=C(O)C(O)=C5)[C@H]4O)C(O)=C3[C@H](C3=CC=C(O)C=C3O)[C@@H]2O)C=C1 |
C37H38O19 | COC1=CC(C2=CC(=O)C3=C(O)C=C(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]4OC(=O)/C=C/C4=CC=C(O)C(O)=C4)C=C3O2)=CC=C1O |
C30H40O7 | C/C(=C/C(=O)C[C@@H](C)C(=O)O)[C@@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O |
C32H62O5 | CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCC(C)C |
C15H16O5 | C=C[C@@]12COC(=O)C(=C)[C@@H]1[C@@H](O)[C@@H]1C(=C)C(=O)O[C@@H]1C2 |
C17H18O6 | O=C1C=C(CCC2=CC=CC=C2)OC2=C1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O |
C32H34O10 | COC1=CC=C2C=C[C@@]3(OC2=C1C(OC(C)=O)C(=O)C(C)C)O[C@@H](CC1=C(OC)C=CC2=C1OC(=O)C=C2)C(C)(C)O3 |
C50H92NO8P | CCCCCCCCC=CCC=CCC=CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC=CCCCCCCCC |
C27H32O3 | CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)[C@@H](C=CC1=CC=CC=C1)C(=O)C1=CC=CC=C1 |
C18H26O3 | CC[C@H]1O[C@H]2C[C@@H]3OC(=O)CCCC/C=C\C/C=C\[C@H]2[C@@H]31 |
C60H116O6 | CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC |
C21H36O2 | C=C[C@@H](O)C#CC/C=C/CCCCCCCCCCCCCO |
C22H36O3 | COC[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4CC(=O)[C@H](C)C[C@]4(C)[C@H]3CC[C@@]21C |
C26H28O15.ClH | OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O.[Cl-] |
C22H27NO3 | COC(=O)[C@@H]1CC2=C3/C=C\[C@H]4C(=O)N(C[C@H]3CCC3=C2[C@@H]1CC3)C[C@H]4C |
C20H34O4 | C/C(=C\C(=O)O)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@@H](O)[C@]2(C)O |
C29H36ClN3O4 | CC1=CC=C(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C2CCCCC2)[C@H]4C(=O)NC2CCCCC2)C=C1Cl |
C42H48O14 | CC(=O)O[C@H]1C[C@]2(C(C)(C)O)C(=C1C)[C@@H](OC(=O)C1=CC=CC=C1)[C@H](OC(C)=O)[C@]1(C)[C@@H](OC(C)=O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]1[C@@H]2OC(=O)C1=CC=CC=C1 |
C31H38N2O5 | C#C[C@@]1(O)CCC2C3CCC4=C/C(=N\OCC(=O)NC(C(=O)O)C5=CC=CC=C5)CC[C@]4(C)C3CC[C@@]21C |
C31H38O10 | C=C1[C@@H]([C@@]2(C)C=CC(=O)OC(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@@H](C3=COC=C3)C[C@H]3O[C@]132 |
C19H14N4O8S | O=C(N/N=C1/C2[C@H](C3CO[C@H]1O3)[C@@H]2C(=O)C1=CC=CS1)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1 |
C24H22N2O2S | CCOC1=CC=C([C@H]2C3=C(CCN2C(=O)C2=CC=CS2)C2=CC=CC=C2N3)C=C1 |
C20H12O8 | CC1=C(C(=O)O)C(O)=CC2=CC3=C(C(=O)C4=C(O)C=C(O)C=C4C3=O)C(O)=C12 |
C15H16O4 | C=C1C(=O)O[C@@H]2[C@H]3C(CO)=CC(=O)C3=C(C)CC[C@@H]12 |
C30H42O13 | CCCC(=O)O[C@@H]1[C@H](OC(C)=O)/C(C)=C\[C@H]2OC(=O)[C@@]3(C)O[C@@]23[C@H](OC(C)=O)[C@@H]2[C@H](C)[C@H](O)C[C@@H](O)[C@@]2(C)[C@@H]1OC(C)=O |
C22H31NO4 | CC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]2CC[C@H]3C(=O)O[C@H]4N=C[C@]21[C@H]43 |
C10H10N2 | C1=CC=C(CN2C=CN=C2)C=C1 |
C22H32O5 | C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1[C@@H](OC(C)=O)C3 |
C33H46ClN5O4 | CCN1CCN(CCCN2C(=O)[C@H]3[C@H](C(=O)NC4=CC=CC(Cl)=C4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)CC1 |
C74H114N12O19 | CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)N[C@@H](CCCN)C(=O)NC1CC2=CC=C(C=C2)OC(=O)[C@H]([C@@H](C)CC)/N=C(\O)C(CC2=CC=C(O)C=C2)/N=C(\O)[C@H](CCC(N)=O)/N=C(/O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)/N=C(/O)[C@H](CCC(=O)O)/N=C(\O)[C@@H](C(C)O)/N=C\1O |
C20H27NO3 | CC(C)[C@H]1C[C@](CCN2C(=O)CCC2=O)(C2=CC=CC=C2)CCO1 |
C15H16O3 | CC1=CC=CC2=C1C1=C(C(=O)O2)C(C)(C)[C@H](C)O1 |
C20H26N2O3 | C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)C1=C2C=C(OC)C=CC2NC(=O)C1 |
C17H26O10 | 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](C)[C@@H](O)C[C@H]12 |
C32H52O3 | C=C(CC[C@@H](C(=O)OC)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3)C(C)C |
C18H15NO5 | COC1=CC=C(C2=C(C3=CC=C4OCCOC4=C3)C=NO2)C(O)=C1 |
C30H37NO7 | CNC1=CC=CC=C1C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@H]3CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(C)=O |
C20H22N4O3S | C1=CSC(CNC[C@H]2CN3C=C(C4=CC=C5OCCCOC5=C4)N=C3CO2)=N1 |
C23H19N3O4 | COC1=CC=C2C3=C(C4=CC=CC=C4C3=O)N(CCC3=CNC=N3)C(=O)C2=C1OC |
C30H58O2 | CCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC |
C23H32O5 | C[C@]12CC[C@H](OC(=O)CCC(=O)O)CC1=CC[C@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 |
C18H20O8 | COC1=CC(OC)=C2C(=O)C(O)=C(C[C@H](C)OC(C)=O)C(=O)C2=C1OC |
C22H20O13 | COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O |
C5H10O5 | O=C[C@@H](O)[C@@H](O)[C@H](O)CO |
C36H34N2O6 | COC1=CC2=CC=NC3=C2C(=C1O)OC1=CC=C(C=C1)C[C@@H]1C2=C(C=C(OC)C(OC)=C2OC2=CC=C(C=C2)C3)CCN1C |
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