formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C12H22O11 | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O |
C15H18O3 | CC1=C2[C@H]3OC(=O)[C@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O |
C38H72O6 | CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCC |
C14H12O3 | CC(C)=CC1=C(O)C(=O)C2=CC=CC=C2C1=O |
C20H26O8S2 | CC1(C)OC(=O)C(=CSCCCCCCSC=C2C(=O)OC(C)(C)OC2=O)C(=O)O1 |
C12H11NO4 | COC1=C(C=O)C(O)=NC2=C(OC)C=CC=C12 |
C29H26O5 | COC(=O)C1=CC(OCC2=CC=CC=C2)=C(OCC2=CC=CC=C2)C(OCC2=CC=CC=C2)=C1 |
C33H43N3O5 | CCOC1=CC=C(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCC2=CCCCC2)[C@@H]4C(=O)N[C@H]2CCCC[C@H]2C)C=C1 |
C33H40O20 | C[C@@H]1O[C@H](OC[C@H]2O[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
C6H5N3O | NC1=CC2=C(C=N1)N=CO2 |
C24H40O5 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
C63H116O5 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC |
C16H14O | C[C@@H]1C2=CC=CC=C2C(=O)[C@@H]1C1=CC=CC=C1 |
C20H22N2O3 | CCOC(=O)[C@H]1CN(N=O)[C@H](C2=CC=CC=C2)C[C@@H]1C1=CC=CC=C1 |
C27H44O2 | C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(O)[C@H]3CC[C@]12C)C(C)C |
C17H18N2O7 | CC1=CN([C@@H]2O[C@H](COC(=O)C3=CC=CC=C3)[C@@H](O)[C@H]2O)C(=O)NC1=O |
C56H108O6 | CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCCC(C)C |
C11H15NO2 | C[C@@H]1C2=CC=C(O)C(O)=C2CCN1C |
C20H28O8 | OCC[C@H](O)CC/C=C\C#CC#C/C=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C20H15N3O5 | COC1=CC(C2=C3C=NN(C)C3=NC3=C2OC2=CC(O)=CC(O)=C23)=CC=C1O |
C20H20N2O3 | CC1=CC=C2OC([C@H]3CCN(CC4=CC=C(C(=O)O)C=C4)C3)=NC2=C1 |
C29H46O2 | CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
C29H36O11 | COC(=O)[C@@H](O)[C@H]1[C@@]2(C)C[C@]3(OC(C)=O)[C@@H]4[C@@H](O[C@]56CC(=O)O[C@@H](C7=COC=C7)[C@]5(C)CC[C@H]([C@]13C)[C@]46O)[C@H]2O |
C30H40N2O4 | C[C@]12C=CC(=NOCC(=O)NCCC3=CC=C(O)C=C3)C=C1CCC1C2CC[C@@]2(C)C1CC[C@]2(C)O |
C24H36O7 | C=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C |
C21H21N3O2 | COC1=CC=CC2=C1C=C(C(=O)NCCC1=CN(C)C3=CC=CC=C13)N2 |
C31H45NO8S | CC[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)C1=C(O)C2=C(C3=C1SC(=O)N3)[C@@H](O)[C@@H]1[C@@]3(C)CC[C@H](C(C)(C)O)O[C@@H]3CC[C@@]1(C)O2 |
C39H54O5 | CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C/C6=CC=CC=C6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 |
C41H62O4 | COC1=CC(/C=C\C(=O)O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)=CC=C1O |
C15H16O5 | COC1=C(O)C(OCC=C(C)C)=CC2=C1C=CC(=O)O2 |
C27H30N2O9 | COC1=C(C)C(=O)C2=C(C1=O)C1[C@@H]3CC4=C(C5=C(OCO5)C(C)=C4OC(C)=O)[C@H](CO)N3[C@@H](O)[C@H](C2)N1C |
C9H7Br | BrC1=CC=C2CC=CC2=C1 |
C13H20O2 | CCCCCCC1=CC(O)=CC(OC)=C1 |
C15H18O3 | CC1=CC2=C([C@](C)(O)CO)C=CC(C)=C2C=C1O |
C20H30O6 | C[C@@H]1C(=O)[C@@H](O)[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@@]12CC[C@@]1(COC(=O)C1)O2 |
C23H27NO6.H2O | COC1=CC2=CC=C3C(CCN(C)CC(=O)O)=CC(OC)=C(OC)C3=C2C=C1OC.O |
C50H49N3O12S2 | NC(=O)C1=C(C2=CC=C(O)C=C2)C(=O)C2=CC=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@H]4OCSSC[C@@H](C5=CNC=C5)[C@H]([C@H]5CC#CCC[C@@H]6C=CC(=CC5)C5=CC=CC=C56)CN[C@H](O)[C@]34O)C=C2O1 |
C20H28O4 | CC1(C)CCC[C@]2(C)C3=C(C[C@]4(C(C)(C)O)O[C@@H]4C3=O)C(=O)C[C@@H]12 |
C58H112O6 | CCC(C)CCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C |
C31H36O8 | C/C=C(\C)C(=O)O[C@@H]1[C@H]2C=C3[C@@H]4CC(=O)O[C@@H](C5=COC=C5)[C@]4(C)CC[C@@H]3[C@@](C)(C2=O)[C@H]2CC(=O)OC[C@]12C |
C30H26O10 | OC1=CC=C2C[C@H](O)[C@H](C3=CC=C(O)C(O)=C3[C@H]3C4=CC=C(O)C=C4O[C@H](C4=CC=C(O)C(O)=C4)[C@H]3O)OC2=C1 |
C28H40N2O3 | COC1=CC=C([C@@H](CCN(CC2=CC=C(N(C)C)C=C2)C(C)=O)[C@@H]2CCOC(C)(C)C2)C=C1 |
C48H58N2O9 | CCNC1(OC2=CC(OC)=C3CCC4=C5C(=CC6=C4[C@@H](O)[C@H](C4=CC(OC)=C(O)C(OC[C@@H](CO)C7(C8=CC=CC=C8)CCCC7)=C4)CO6)N[C@H](O)C2=C35)CCCCC1 |
C23H35NO7 | CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@H]2[C@@H](C)C[C@@H]3OC(=O)[C@@H](CN4CCCC4)[C@H]3[C@H](O)[C@@]21C |
C19H22O5 | C=C(C)[C@H](O)[C@@H](O)C/C(C)=C/COC1=CC=C2C=CC(=O)OC2=C1 |
C69H85N5O10 | CC[C@@H](O)NC[C@@H]1C[C@H](C2=CC=CC(CCOCCCNC)=C2)[C@H]2C#COC(CC(=O)CCC3=CC=C(OC)C(=C3)OCC3=C4C=C[C@H](C)C5=C4C(=C2C(O)=C5)C=C3C(O)O)C[C@H]2C=C(O)C1=C[C@H]2CCCCC1=CC=CC(NC(=N)NC)=C1 |
C37H68O7 | CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCC[C@@H](O)CCCCCC[C@@H]2C[C@@H](CC(C)=O)C(=O)O2)O1 |
C23H42NO7P | CCCCCC=CCC=CCC=CCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN |
C15H20O2 | CC(C)[C@@H]1C(=O)C[C@@]2(C)[C@@H]3CC=C(C=O)[C@H]2[C@@H]31 |
C20H32O4 | CCCCC[C@H](O)/C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O |
C15H11O7 | O=C1C(O)=C(C2=CC=C(O)C(O)=C2)O[C]2CC(O)=CC(O)=C21 |
C43H47N3O5 | C[C@H]1C#CC2=CC(N)=NC3=C2CO[C@@H](CC[C@@H]1CCCO)C[C@H](O)CCC1=CC=C(O)C(=C1)OCC1=CC(CC2=CC=CC=C2)=CC2=CN3C=C12 |
C17H22O5 | CC(=O)O[C@H]1C/C(C)=C\CC(=O)/C(C)=C\[C@H]2OC(=O)[C@@H](C)[C@H]12 |
C24H33N3O2 | CCCN1C(=O)C2(C3=CC=CC=C31)N1C[C@]3(C(C)C)CN2C[C@](C(C)C)(C1)C3=O |
C33H40O17 | COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC |
C18H17NO6 | CCOC(=O)C1=CC=C(N2C[C@@]34C=C[C@@H](O3)C(C(=O)O)C4C2=O)C=C1 |
C26H32O10 | CC1(C)[C@@H](O)[C@]2(O)C[C@@]34O[C@]2(O)[C@]2(COC(=O)C[C@@H]12)[C@H]3CC[C@@]1(C)[C@H](C2=COC=C2)OC(=O)C[C@]14O |
C19H17NO3 | CC1=CC=C2NC(=O)[C@@](O)(CC(=O)/C=C/C3=CC=CC=C3)C2=C1 |
C14H12O3 | CC1=CC(O)=CC2=C1C1=C(C)C=C(O)C=C1O2 |
C20H26O7 | C=C1C(=O)O[C@H]2/C=C(/CO)[C@@]3(O)CC[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3 |
C15H18O9.K | O=C([O-])/C(=C\C1=CC=C(O)C=C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.[K+] |
C18H23N5O2 | COC1=CC=C(CCNC2=NC3=NC(C)=C(C)N=C3N2C)C=C1OC |
C20H32O4 | C=C1CC[C@@H]2[C@@](C)(CCC[C@]2(C)C(=O)O)[C@H]1C/C=C(\C)[C@@H](O)CO |
C21H17NO5 | CO[C@H]1C2=C(C=CC3=C2OCO3)C2=CC=C3C=C4OCOC4=CC3=C2N1C |
C80H101NO7S2 | COC1=C(CO)C(=O)O/C1=C1/OC2=CCCN3[C@@H]4[C@@H](O)[C@H]5C[C@@H](C6CCCC6)CC=C5CSSC[C@H]5C[C@]67C[C@H]4[C@H](C[C@H]3[C@H]2[C@@H]1CO)[C@@H]6C1=CC(=CC=C1)CC[C@H]1CC[C@H]2C[C@@H](CC3=CC=C(C=C3)CC3=CC(=CC=C3)C[C@H]3C4(CCCC4)CC[C@]53C7)C[C@H]2C1 |
C15H16O3 | CC1=C(O)C=CC2=C1OC(=O)C1=C2CCCCC1 |
C11H16N2O | O=C1C=CCC2[C@@H]3CNC[C@H](C3)CN12 |
C54H85N3O10 | CCC[C@@H]1CC[C@H]2[C@H]3[C@@H](O[C@@H]2CC1)[C@@](O)([C@](C)(O)[C@H]1CC[C@@]2(O)C4=C(NC[C@H](C)O)C(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(CCC5=CC=C(N)N=C5CCCO)[C@H]4CC[C@]12C1CCCC1)CCC[C@@H]3O |
C13H18N6O5S | COC(=O)[C@@H]1[C@@H](N2N=NC(C(N)=O)=C2C(N)=O)CCN1C(=O)CSC |
C21H20O3 | COC1=CC(C2=CC=CC=C2)=C(OC)C(OC)=C1C1=CC=CC=C1 |
C19H30O3 | C[C@]12CCO[C@H](C1)C1=C(C2)[C@@H](O)C[C@H]2[C@](C)(O)CCC[C@]12C |
C24H23BrO5 | CCOC(=O)C1=C(C2=CC=CC=C2)OC2=CC(Br)=C(OC(=O)C3CCCCC3)C=C12 |
C16H16N2O6S | CCN1C(O)=C([C@@H]2OC(=O)C3=C2C=CC(OC)=C3OC)C(O)=NC1=S |
C65H120O6 | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC |
C36H52N6O6S | C=CC(C)(C)O[C@H](C)[C@@H]1NC(=O)[C@H]2CSC(=N2)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)NC1=O |
C33H30O3 | O=C(CCC1=CC=CC=C1)C[C@@H]1C[C@@H](C2=CC=CC=C2)C2=C(C=C(/C=C/C3=CC=CC=C3)CC2=O)O1 |
C31H48O7 | COC(=O)C(C)CC(=O)CC(C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@H]3O |
C19H24O5 | C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12OC(=O)[C@](C)(CC[C@@H]1O)[C@H]2[C@@H]3C(=O)O |
C50H96O6 | CCC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)CC |
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 |
C20H32O4 | CC1[C@@H](O)CC[C@H]2C1(C)CC[C@@H](C)[C@]2(C)CCC1=CC(=O)O[C@H]1O |
C18H32O4 | CC/C=C/C(CC)C[C@@]1(C)C[C@@H](CC)[C@H](CC(=O)OC)OO1 |
C21H20O10 | C[C@H]1O[C@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O |
C25H41NO3 | COC1=CC=C(CN(CC[C@]2(CCC(C)C)CCO[C@@H](C(C)C)C2)C(C)=O)C=C1 |
C19H28NO2 | CC1=CC=CC=C1C(=O)OC[C@@H]1CCC[N@+]2(C)CCCC[C@H]12 |
C26H23NO8 | CC(=O)C1=C(O)C(C)=C(O)C2=C1OC1=CC(=O)/C(=C(/C)NCC3=CC=C4OCOC4=C3)C(=O)[C@@]12C |
C20H28O5 | C=C1C[C@@H](O)[C@H]2O[C@@]2(C)CC[C@@H]2/C(=C\C=C\C(C)(C)O)C(=O)OC[C@@H]12 |
C17H14O3 | O=C1OCC(CC2=CC=CC=C2)=C1C1=CC=C(O)C=C1 |
C30H40N2O4 | CC1=C(CCC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)C(=O)OC2=C(C)C3=C(C=C12)C(C(C)(C)C)=CO3 |
C21H24N2O4 | COC(=O)C1=C2NC3=CC=CC=C3[C@@]23CCN2C[C@H]4O[C@H]4[C@@]([C@@H](C)O)(C1)[C@H]23 |
C20H18O8 | O=C1C=C(C2=CC=CC=C2)OC2=CC(O)=CC(O[C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)=C12 |
C21H30NO3 | CCCC[N@@+]1(C)CC[C@@]23C=C[C@H](O)C[C@@H]2OC2=C(OC)C=CC(=C23)C1 |
C31H47N3O7 | CCC[C@H](NC(=O)[C@@H](C)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(O)C(C)=O)[C@@]2(C)CC1)C(=O)O |
C26H35NO7 | C/C(=C\[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1)[C@H]1OC(=O)/C=C/CC/C=C/[C@H](O)[C@@H](O)[C@@H]1C |
C38H40N2O4 | COC1=CC=C2NC3=C(C4=C(O)C(C)=CC5=C4NC4=CC=C(OC)C(CC=C(C)C)=C45)C(O)=C(C)C=C3C2=C1CC=C(C)C |
C18H17ClN2O2 | C=CCC1=CC=C(OCC2=NC3=CC(Cl)=CC=C3N2)C(OC)=C1 |
C27H30O14 | COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4OC[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H]4O)C=C3O2)C=C1 |
C36H54O10 | CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)[C@H]5CC[C@]43C)[C@H]2C1 |
C42H48O14 | C=C1[C@@H](OC(C)=O)[C@@H](OC(=O)C2=CC=CC=C2)[C@@H](OC(=O)C2=CC=CC=C2)C(C)(C)[C@@H]2O[C@@H]2[C@H](C)C(=O)[C@]2(OC(C)=O)C[C@@H](C)[C@H](OC(C)=O)[C@H]2[C@H]1OC(C)=O |
C22H28O14 | O=C(C=CC1=CC=C(O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1O |
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