formula
stringlengths 2
25
| smiles
stringlengths 4
483
|
|---|---|
C12H12O5 | C/C=C/C1=CC2=C(C(=O)[C@@H](O)[C@H](C)O2)C(=O)O1 |
C27H42O7 | C=C[C@](C)(O)CC[C@H]1C(=C)[C@H](O)C[C@H]2C(C)(C)[C@H](O)[C@H](OC(=O)/C(C)=C\C)C[C@]12COC(C)=O |
C22H26N2O4 | C=C[C@H]1CN2CC[C@@]3(C(=O)NC4=CC=CC=C43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC |
C60H88O23 | C/C=C(/C)C(=O)O[C@@H]1[C@@H](OC(=O)C2=CC=CC=C2)[C@]2(C)[C@H](C(C)=O)CC[C@]2(O)[C@]2(O)CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@]3(C)[C@@H]12 |
C28H24O7 | O=C1C[C@H]2O[C@H]([C@H](OC3=CC(O)=C4C(=O)C[C@@H](C5=CC=CC=C5)OC4=C3)C3=CC=CC=C3)C[C@H]2O1 |
C21H28O2 | CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@@H](C)C2=C1C=C(C)C1=C2OCO1 |
C18H30O5 | CC(=O)O[C@]1(C)C[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(=O)O |
C9H17NO10S2 | O=S(=O)(O)O/N=C(/CCO)S[C@H]1OC(CO)[C@H](O)C(O)[C@H]1O |
C22H27NO8 | CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@@H]1O[C@]2(C)O[C@@H](C(=O)[C@H]3O[C@]32CO)[C@H]1C |
C18H20O3 | C[C@@H]1[C@@H](C2=CC=C(O)C=C2)C2=CC(O)=C(O)C=C2C[C@H]1C |
C16H26O9 | CC1=C(CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]([C@H](CO)C(=O)O)CC1 |
C56H108O6 | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C |
C14H12O6 | COC1=CC(=O)C2=C(O)C=C(CC(C)=O)C(O)=C2C1=O |
C16H26O3 | CC[C@H]1OC[C@]2(COC(C)=O)[C@H](C)C=C(C)[C@H]1[C@@H]2C |
C13H20O4 | COC(=O)CC[C@H](C)C1=CC(=O)[C@@](C)(O)CC1 |
C21H24O9 | O=C1OC2=C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CCC2=C1C(O)C1=CC=CC=C1 |
C30H34O17 | COC1=CC(C2=CC(=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@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)C=C3O2)=CC=C1O |
C50H96O6 | CCC(C)CCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C |
C30H33NO4 | COC1=CC(C2C3=C(CC(C)(C)CC3=O)N(C3=CC=CC=C3)C3=C2C(=O)CC(C)(C)C3)=CC=C1O |
C36H36O20 | O=C(/C=C/C1=CC=C(O)C(O)=C1)OCC1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@@H](O)[C@@H]1O |
C12H10N2O4 | CN1C(=O)C=C(NC2=CC=CC=C2C(=O)O)C1=O |
C28H36N8S | S=C(NC[C@H]1C[C@@H]2CC[N@@]1C[C@@H]2CN1CCN(C2=CC=CC=N2)CC1)NC1=CC=C(N2C=CC=N2)C=C1 |
C23H31NO2 | C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(CNCCC4=CC=CC=C4)[C@H]3CC12 |
C23H29NO3 | COC1=CC=C(NC(=O)C[C@@H](C2=CC=CC=C2)[C@@H]2CCOC(C)(C)C2)C=C1 |
C20H25N3O9 | CC1(C)O[C@H]2[C@@H](O1)[C@H](C(=O)NCC(=O)NC1=CC=C([N+](=O)[O-])C=C1)O[C@@H]1OC(C)(C)O[C@@H]12 |
C10H16O | CC(C)[C@@]12CC(=O)[C@@H](C)[C@@H]1C2 |
C14H16O10 | COC1=CC=C(C(=O)OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O |
C7H13NO2 | CCOC(=O)[C@@H]1CCNC1 |
C32H46O6Si | CO[C@]1(C(C)C(=O)OC(C)(C)C)CC(=O)C(C)(C)[C@@H](CO[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C(C)(C)C)O1 |
C27H37N3O3S | CC1=C[C@@H](CNS(=O)(=O)CC2=CC=CC=C2)[C@H](C(C)C)C[C@H]1CC(=O)N(C)CC1=CC=CN=C1 |
C13H14N2O2 | O=C1[C@H](C2=CC=CC=C2)N=C(O)[C@@H]2CCCN12 |
C20H35NO15 | CC(=O)N[C@@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](CO)O[C@@H]1O |
C46H66N2O5 | C=C(/C=C/C=C(/COCC)[C@@H]1CC[C@]2([C@@H]1O)[C@@H]1/C(=C(/C)C=O)[C@@H](C=C[C@H]1CCO)C[C@]2(O)CCNC)[C@@H]1CC=C(C)CN[C@@H](C)CC2=CC=CC(=C2)C1 |
C25H38O | C/C1=C2\C[C@]3(C)CC[C@@H](C(C)C)[C@H]3C\C2=C(/CO)C2=CC[C@@H](C)[C@H]2CC1 |
C27H44O7S.Na | CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C[C@@H](O)[C@@]2(O)C[C@@H](OS(=O)(=O)[O-])CC[C@]12CO3.[Na+] |
C65H116O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC |
C59H106O6 | CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC |
C12H25N3O3 | CCCCCCCC/[N+]([O-])=N/[C@@H](COC)C(N)=O |
C11H17NO | COC1=CC=C(CCN(C)C)C=C1 |
C45H85NO10 | CCCCC/C=C\CC/C=C/[C@@H](O)[C@H](NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C13H14N2O | C[C@@H]1CNC2=C(C=O)C3=CC=CC=C3N2C1 |
C48H92O6 | CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C |
C58H112O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC |
C20H30O2 | C/C1=C/C(=O)[C@]23O[C@@]2(C)CC[C@@H]3[C@]2(C)CC[C@@H](C(C)C)[C@@H]2C1 |
C55H104O5 | CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC |
C18H20O3 | C[C@H]1[C@@H](C2=CC=C(O)C=C2)C2=CC(O)=C(O)C=C2C[C@@H]1C |
C19H34N2O16 | C[N+]([O-])=NCO[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]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O |
C17H14N2O2 | COC1=CC=C(C2=NC=NC=C2C2=CC=CC=C2)C(O)=C1 |
C17H20N2O | O=C(NCCC1=CC=CC=C1)NCCC1=CC=CC=C1 |
C15H19NO3 | CN1[C@@H]2CC[C@@H]1CC(OC(=O)C1=CC=CC(O)=C1)C2 |
C12H18N2O | CC1=NN(CCO)C2=C1[C@H]1[C@@H](C2)C1(C)C |
C6H8N4 | C1=NC=C2NCCNC2=N1 |
C25H32O10 | C=C1[C@@H](O)[C@]2(O)OC[C@@]34[C@@H](C[C@@H]5C(C)=CC(=O)[C@H](O)[C@]5(C)[C@H]23)OC(=O)[C@@H](OC(=O)[C@@](C)(O)CC)[C@H]14 |
C3H7NO2S.CH3.Hg | C[Hg]SC[C@@H](N)C(=O)O |
C28H23NO4 | CCCOC1=CC=C(N2C(=O)C3[C@H](C2=O)C2C4=CC=CC=C4C3(C=O)C3=CC=CC=C32)C=C1 |
C6H11NO2 | CN1CCC[C@@H]1C(=O)O |
C19H26N2 | CC[C@H]1C[C@H]2C3=C(CCN2C[C@@H]1CC)C1=CC=CC=C1N3 |
C7H12O2 | CCOC(=O)C=C(C)C |
C30H41N3O5 | CCOCCCN1C(=O)[C@H]2[C@H](C(=O)NC3=CC=CC(C)=C3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C |
C25H24BrNO5 | COC1=C2C=C(C3=CC(=O)OC4=CC=C(C(C)C)C=C34)N(C)CCC2=C(Br)C2=C1OCO2 |
C25H32N4O2 | CC[C@@H]1CN(C(=O)NC2=CC=CC(C#N)=C2)[C@H](CO)[C@@H]1CN(C)CCC1=CC=CC=C1 |
C9H9NO2S2 | COC(=S)C1=CC=CC(C(=O)SC)=N1 |
C10H19N3O6 | C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)O |
C23H30N2O2 | COC1=CC=C(C(=O)NC[C@H](C2=CC=C(C)C=C2)N2CCCCCC2)C=C1 |
C16H26O | CC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC=O |
C50H54O10 | CC[C@H]1CC[C@@H]2[C@H]3CC4=CC(=CC=C4)C4(CCCC4)[C@H](O)C=C4C[C@@H](C5=CC(O)=CC(CO)=C5)C#C[C@@H]5CC(=O)OC6=CC(O)=C(C=C65)C[C@@H](OC4=O)C1(O)[C@H]2CCC3=O |
C36H62O31 | OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@@H](O[C@@H]4[C@@H](O)[C@@H](O[C@@H]5[C@@H](O)[C@@H](O[C@@H]6[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]6O)O[C@H](CO)[C@H]5O)O[C@H](CO)[C@H]4O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
C51H70N10O13 | C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C |
C20H31N3O3S | C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@@]2(C)CC3=C(N=C(N)S3)[C@@H](C)[C@@H]2[C@H]1O |
C16H14Br2N2O6 | O=C(OC[C@@H]1O[C@H](N2C=C(Br)C(=O)NC2=O)[C@@H](Br)[C@H]1O)C1=CC=CC=C1 |
C20H30O3 | C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1C/C=C1\CCOC1=O |
C24H33N3O3 | C[C@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCN(C5=CC=CC=N5)CC4)[C@H]3[C@H](O)[C@@]21C |
C20H20O4 | COC1=CC=C2C=C(C3=CC(O)=C(CC=C(C)C)C(O)=C3)OC2=C1 |
C47H82O5 | CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
C24H26N2O6 | C=CCOC(=O)NCCC[C@H](NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21)C(=O)O |
C14H18O5 | CC[C@H](C)CC(=O)C1=C(O)C(C)=C(O)C(C=O)=C1O |
C20H29N3O2 | CN(C)C1=CC=C(CNC2(CC3=NOC(C(C)(C)C)=C3)COC2)C=C1 |
C23H26O5 | CC[C@H](C)C(=O)C[C@]1(C)C(=O)C=C2C=C([C@H]3C(=O)C=CC[C@@H]3C)OC=C2C1=O |
C18H21NO5 | CC(=O)O[C@H]1CC[C@H]2N3CC[C@@]2(C2=CC4=C(C=C2C3)OCO4)[C@@H]1O |
C18H17N3O3 | COC1=CC=CC(C(=O)NCC2=NOC(CC3=CC=CC=C3)=N2)=C1 |
C22H22N2O4.ClH | COCCNCC1=CN=C(C)C2=C1C=C(C1=CC(=O)OC3=CC(C)=CC=C13)O2.Cl |
C63H72N2O10S2 | CN[C@H]1CSSC[C@H]2C3=CC(O)=CC=C3[C@@]34[C@@H](CC[C@@]35[C@@H]3O[C@H]6[C@H](C(=O)OC7=C(CO)NC8=CC=C9C=C%10C=CC=CC%10=CC9=C78)O[C@@]7(O)[C@@H]8OCC[C@@H]9CCC%10(CCCC%10)[C@@]98C[C@H]([C@H]3C[C@@H]1[C@@H]5O)[C@@]67O)C[C@@H]1CC[C@H]2[C@@H]14 |
C5H13N2O6PS | C[S@+](=O)(CC[C@H](N)C(=O)O)NP(=O)([O-])O |
C45H48N6O13 | CNC(=N)NCC1=C(CCC2=CC=CC=C2)C=C2C(=O)C3=C(CO)C(OC)=CC(O[C@@H]4O[C@H](CO)[C@](O)(C[C@H](CN5C(=O)C=CC5=O)C5=CC=NC(N)=C5)[C@H](O)[C@H]4O)=C3C(=O)C2=C1O |
C33H43N3O8 | COC(=O)[C@H](CC1=CC=C(O)C([N+](=O)[O-])=C1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 |
C13H16O4 | COC(=O)C1=CC(O)=C2OC(C)(C)CCC2=C1 |
C21H24O11 | OC[C@H]1O[C@@H](OC2=CC(O)=C3C[C@@H](O)[C@H](C4=CC=C(O)C(O)=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O |
C41H28O27 | O=C1C=C2C(=O)OC3[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)O[C@@H]4COC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(C=C(O)C(O)=C5O)C(=O)O[C@H]3[C@@H]4OC(=O)C3=CC(O)=C(O)C(O)=C3[C@H]2[C@@H](C(=O)O)O1 |
C57H110O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC |
C9H16O6 | CC(C)CC[C@](O)(C(=O)O)[C@H](O)C(=O)O |
C21H27NO6 | CCOC(=O)CCC1=C(C)C2=CC=C(OCC(=O)N(CC)CC)C=C2OC1=O |
C56H108O6 | CCC(C)CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C |
C30H30O12 | C[C@@H]1CC(=O)O[C@H]1[C@]1(CO)CC(=O)C2=C(C=CC(C3=CC=C4O[C@](CO)([C@@H]5OC(=O)C[C@H]5C)CC(=O)C4=C3O)=C2O)O1 |
C23H24O11 | CC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(OC)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O |
C11H8O5 | COC1=CC(O)=C(C=O)C2=C1C=CC(=O)O2 |
C64H124O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC |
C16H14N4O6 | COC(=O)C1=C(C)NC2=C(C(=O)NC(=O)N2)[C@@H]1C1=CC=CC([N+](=O)[O-])=C1 |
C31H39N3O4 | COC1=CC=C(CNC(=O)[C@@H](C)[C@H]2CC[C@@]3(C)CC[C@H](NC(=O)C4=CC=C(C#N)C=C4)[C@@H](C)[C@@H]3[C@H]2O)C=C1 |
C69H120O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC |
C19H26N2S4 | CCSC(SCC)=C1CCCC(=C(SCC)SCC)C1=C(C#N)C#N |