formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C16H20O6 | O=C1C=C[C@]2(O)CCO[C@@H]3CC(=O)C=C[C@]3(O)CCO[C@H]2C1 |
C22H36O5 | CC(=O)O[C@@H]1CC[C@H](C)CC(=O)C[C@@](C)(O)/C=C/[C@@]2(C(C)C)CC[C@]1(C)O2 |
C6H8O9S | O=C(O)C1=C[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O)O1 |
C20H24O7 | C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]12CO[C@@H]4O[C@@H](O)[C@](C)(CC[C@@H]1OC3=O)[C@@H]42 |
C15H26O2 | CC1=C[C@H]2[C@H](C(C)(C)O)CC[C@](C)(O)[C@H]2CC1 |
C22H36O3 | C=C1CC[C@H]2[C@@](C)(COC(C)=O)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO |
C16H12O6 | COC(=O)C1=CC(C)=COC2=C1C(=O)C1=C(O)C=CC=C1O2 |
C30H50O2 | C=C(C)C1CC[C@]2(CO)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CCC(O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 |
C9H16O3 | CC1(C)CCC[C@](C)(C(=O)O)O1 |
C15H18O4 | C=C1C(=O)O[C@@H]2C[C@@H](C)[C@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@H]12 |
C20H22O8 | COC1=CC2=C(C3=C1C(=O)C=C(C)O3)[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)O2 |
C19H32O4 | CCCCCCCCCCCCC[C@H]1OC(=O)C(C)=C1C(=O)O |
C26H30N2O7 | COC1=CC=C(CNC(=O)COC2=CC=C3C(=O)CC4(CCN(C(C)=O)CC4)OC3=C2)C=C1OC |
C22H22N4O3 | N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)O |
C16H21NO | CCC(=O)CC/C=C/C=C/C1=N[C@H](C)C=CC=C1 |
C58H112O6 | CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC |
C27H36N2O7 | CC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=C/C(=N\OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@@H]3CC[C@@]21C |
C33H45NO7 | CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](OC(=O)C5=CC=CC=C5)(C[C@@H]6OC)[C@@H](C[C@H]23)[C@@H]14 |
C7H12O4S | CS(=O)(=O)CC[C@H]1CCC(=O)O1 |
C30H38O15 | COC1=CC=C([C@@H]2CC(=O)C3=C(O)C(C)=C(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)=C3O2)C=C1 |
C28H30O11 | COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C=C3[C@](O)([C@H]3OC[C@H](OC(C)=O)[C@H](OC(=O)C=C(C)C)[C@H]3O)C2=C1 |
C15H18O3 | CC1=C2C(=O)C/C(C)=C/CC/C(C)=C/[C@@H]2OC1=O |
C15H20O4 | C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OO)C(=C)[C@@H]3C[C@H]12 |
C26H39N5O6 | COC(=O)[C@H](CC1=CC=C(OC)C=C1)NC(=O)[C@@H]1CN(C(=O)NC(C)C)CCN1C(=O)C1CCNCC1 |
C29H52 | CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
C95H152O47 | CC[C@H](C)[C@H](C[C@H](O)CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=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]7O[C@@H](C)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6... |
C17H24O5 | CC(=O)O[C@H]1O[C@@H]2OC=C(C(=O)CCC(C)C)[C@H]3CC[C@H]1[C@H]23 |
C16H11ClO2 | CC1=CC2=C(C=C1Cl)C(=O)C(C1=CC=CC=C1)=CO2 |
C16H24O6 | CC(=O)C(C)=CC=CC(O)C(O)[C@]1(C)OC(=O)C(C)(C)[C@H]1O |
C16H14N4O2S | O=C(NC1=NC=CS1)C(=O)N1CCC2=C(C1)C1=CC=CC=C1N2 |
C26H37N3O3S | CCCCNC1=NC2=C(C[C@@H]3[C@](C)(CO)[C@H](O)CC[C@@]3(C)[C@@H]2CC(=O)NC2=CC=CC=C2)S1 |
C10H14O4 | C[C@@H]1C[C@@H](O)/C=C\[C@@H](O)/C=C\C(=O)O1 |
C23H34O5 | C=C(C)[C@H]1C[C@@]2(C)[C@H](CC(=O)C[C@@H]2C)[C@H](OC(=O)C/C(C)=C\C)[C@@H]1OC(C)=O |
C16H28O2 | CCCC[C@H](CC)C[C@]1(CC)C=C(CC)C(=O)O1 |
C22H23N3O4 | COC1=CC=C(C(=O)N2CCN3C(=O)N([C@H](C)C4=CC=CC=C4)C(=O)[C@@H]3C2)C=C1 |
C28H24O6 | OC1=CC=C(CCC2=CC(O)=CC3=C2[C@H](C2=CC(O)=CC(O)=C2)[C@@H](C2=CC=C(O)C=C2)O3)C=C1 |
C16H19N5O8 | CC(=O)OC[C@H]1OC(N2C=NC3=C2NC(=N)N=C3O)[C@H](OC(C)=O)[C@@H]1OC(C)=O |
C55H64O30 | COC1=CC(OC(C)=O)=C2C(=O)C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)=C(C3=CC=C(OC(C)=O)C(OC)=C3)OC2=C1 |
C30H48O12 | C=C([C@H]1[C@H](O)[C@H](OC(=O)/C(C)=C\C)[C@@](C)(O)[C@@H](OC(C)=O)[C@H]1OC(=O)C(C)C)[C@H](O)C[C@H](OC(=O)C(C)C)C(C)(C)O |
C26H44N2O | C=C1[C@H]2CC[C@H]3[C@]4(CC[C@]5(C)[C@@H]([C@H](C)NC)[C@H](O)C[C@@]35C)C[C@]24CC[C@@H]1N(C)C |
C35H52NO6 | CC1=C(C[C@H](O)C[C@@H](O)/C=C\C=C/C(C)=C/C=C/[C@@H](C)[C@@H](O)[C@H](C)CCC2=CC=CC=C2)[N@+](C)(CCO)[C@](C)(O)C1=O |
C61H106O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC |
C34H40N6O8S4 | CS[C@@]1(CO)C(=O)N2[C@H]3NC4=CC=CC=C4[C@@]3([C@@]34C5=CC=CC=C5N[C@@H]3N3C(=O)[C@](CO)(SC)N(C)C(=O)[C@@]3(SC)[C@H]4O)[C@H](O)[C@]2(SC)C(=O)N1C |
C14H14O5 | C=C1C(=O)[C@H]2O[C@]23C[C@H]2[C@H]4O[C@@]4(C)C(=O)[C@@]2(O)[C@]13C |
C52H100O6 | CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C |
C19H13BrN2O | O=C(CC1=CC=CC=C1)C1=NC=CC2=C1NC1=CC(Br)=CC=C12 |
C50H96O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCC |
C54H104O6 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC(C)C |
C28H34O8 | CC(=O)O[C@@H]1C[C@H]2C(C)(C)OC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](C4=COC=C4)OC(=O)[C@H]4O[C@]43[C@@]21C |
C32H32N4O2 | CCOC1=CC=CC=C1C1=NC(C(=O)NC2CCN(CC3=CC=CC=C3)CC2)=CC2=C1NC1=CC=CC=C12 |
C22H30O4 | CC(C)=CCC[C@]1(C)OC2=C(CC=C(C)C)C=C(C(=O)O)C=C2C[C@@H]1O |
C21H26N2O3 | C=CCOC1=CC=C(C(=O)NC[C@@H](C2=CC=CC=C2OC)N(C)C)C=C1 |
C23H26N2O2 | O=C(O[C@H]1C[N@]2CC[C@H]1CC2)[C@@H]1NCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1 |
C11H12N2S | CC1=CC=CC(C[N+]2=C(N)SC=C2)=C1 |
C65H100O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC |
C24H36O7 | CCOC[C@@H]1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@@]4(C)[C@@H]2C(=O)C[C@@H]1[C@H]3O |
C18H24O6 | C[C@H]1OC(=O)C2=C1O[C@H]1[C@@H](O)[C@@]3(O)CCCC[C@@H]3[C@@](C)(C2=O)[C@H]1C |
C25H27N3O4 | COC1=CC=C([C@@H]2[C@@H](C(=O)NCCN3C=CC=C3)C3=CC=CC=C3C(=O)N2C)C=C1OC |
C24H31NO5 | COC1=CC2=C(C=C1OC)C(C)=C(CC(=O)N1C[C@]3(C)C[C@H]1CC(C)(C)C3)C(=O)O2 |
C16H18N4O3S | C=CCN1C(=O)[C@H]2CN(C(=O)CSC3=CC=NC=C3)CCN2C1=O |
C30H38O10 | C=C[C@@]1(C)C[C@@H](OC(=O)C2=CC=CC=C2)[C@H]2[C@](O)(C1=O)[C@H](OC(C)=O)C[C@H]1C(C)(C)[C@](O)(C(=O)OC)[C@H](O)[C@@]12C |
C25H25N3O3 | COC1=CC=C(CN2C[C@H](O)C[C@H]2C2=NC(C3=CC=CC(C)=C3)=NO2)C2=CC=CC=C12 |
C27H44O5 | CC(/C=C/CC(C)C1CCC2C3C(O)C[C@@H]4CC(O)CC[C@]4(C)C3CC(O)[C@]12C)C(=O)O |
C30H26O13 | O=C(/C=C/C1=CC=C(O)C=C1)OC[C@H]1O[C@@H](OC2=CC=C3C(=O)/C(=C/C4=CC=C(O)C(O)=C4)OC3=C2O)[C@@H](O)[C@@H](O)[C@H]1O |
C30H20O10 | O=C1C[C@@H](C2=CC=C(O)C(OC3=CC=C(C4=CC(=O)C5=C(O)C=C(O)C=C5O4)C=C3)=C2)OC2=CC(O)=CC(O)=C12 |
C32H50O4 | CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@@]1(C)CC[C@@H]([C@@H](CCC=C(C)C)C(=O)O)[C@]1(C)CC3 |
C18H22N2O | CC(=O)CN1CCN2C3=C(CCC[C@@H]31)C1=CC(C)=CC=C12 |
C24H34O7 | CC(=O)OC[C@H]1[C@H]2[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@@H]2CC[C@]12CO2 |
C52H68N8O12 | C=C1C(=O)N[C@H](C)C(=O)NC(CC2=CNC3=CC=CC=C23)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CC)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 |
C23H20O5 | COC1=C(O)C=CC2=C1C=CC1=C(CC3=CC=C(O)C=C3)C(O)=CC(OC)=C12 |
C32H42O10 | CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)C2C[C@@H](OC(C)=O)[C@]3(C)C(CC[C@@]4(C)[C@H](C5=COC=C5)OC(=O)[C@H]5O[C@]543)[C@]21C |
C25H32O10 | COC1=CC([C@@H]2OC3=C(O)C=C(CCCO)C=C3[C@@H]2CO)=CC=C1O[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O |
C6H10S2 | CC[C@@H]1C=CCSS1 |
C41H68N6O11 | CCCCCCCCC[C@H](O)CCCC(=O)N[C@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CC1=CC=C(O)C=C1)C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)O |
C19H22N6O2 | O=C(NC1=NNC([C@@H]2CCCN2)=C1)NC1=CC=CC2=C1[C@@H]1CCCN1C2=O |
C17H25NO3 | CC(=O)N1C[C@@]23O[C@@H](C[C@H]2CC12CCCCCC2)C1OC13 |
C29H33N3O2 | O=C1C[C@@H]2CCN(CCCC3=CC=CC=C3)C[C@@H]2CCOC2=CC=C(C3=CC=CN=C3)C=C2N1 |
C71H134O6 | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC |
C29H26ClNO6 | CC1=C(CC2=CC=CC=C2)C(=O)OC2=C(C)C(OCC(=O)N[C@H](CC3=CC=C(Cl)C=C3)C(=O)O)=CC=C12 |
C24H30O6 | COC1=CC(OC)=C([C@@H]2C3=C(OC)C(OC)=CC(OC)=C3C=C(C)[C@H]2C)C=C1OC |
C15H18O4 | CC1=C2[C@@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@H]2O)OC1=O |
C18H17NO5 | O=C(/C=C/C1=CC=C(O)C(O)=C1)N[C@@H](CC1=CC=CC=C1)C(=O)O |
C22H24O7 | C=C[C@]1(C)CC(=O)[C@@H]([C@H](CO)COC(C)=O)[C@]12C(=O)OC1=CC=CC(C)=C1C2=O |
C27H34O13 | COC1=CC([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3C2=CC(O)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(OC)=C2)=CC(OC)=C1O |
C31H32N4O6 | CCC(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)C1=CC=CC=C1 |
C53H75N9O11S | C=CC(C)(C)N1C=C(C[C@@H]2NC(=O)[C@H](CC=CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC[S+](C)[O-])N(C)C(=O)[C@H](C)NC(=O)[C@H](CC3=CC=C(O)C([N+](=O)[O-])=C3)NC(=O)[C@H](CC(C)C)N(C)C2=O)C2=CC=CC=C21 |
C20H25N5O2 | O=C(C1=CC=CC=C1)N1C[C@@H]2COCCN2C2(CN(CC3=CN=CN3)C2)C1 |
C20H19N3O4 | O=C(NC1=CC=C2OCCOC2=C1)O[C@H]1CCN2CC3=CC=CC=C3N=C12 |
C12H15NO | C1=CC=C2OC3(CCCCC3)NC2=C1 |
C25H26O5 | CC(C)=CCC1=CC([C@H]2OC3=C(C=CC4=C3C=CC(C)(C)O4)C(=O)[C@@H]2O)=CC=C1O |
C19H29N3O | C[C@]12CC[C@H](N=[N+]=[N-])C[C@@H]1CC[C@H]1[C@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 |
C22H32O6 | 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]4O[C@@H](O)[C@@]21[C@H]43 |
C11H10N4O | O=C(NC1=CC=CC=C1)NC1=NC=CC=N1 |
C30H40N4O5 | CC1=CC=CC(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCN2CCOCC2)[C@H]4C(=O)N[C@H]2CCCC[C@@H]2C)=C1 |
C58H112O6 | CCC(C)CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C |
C48H92O6 | CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC(C)C |
C19H20N2O2 | COC1=CC=C([C@H]2NCC[C@]23C(=O)N(C)C2=CC=CC=C23)C=C1 |
C21H20N4O3 | O=C1NC(=O)C2(CC3=CC=CC=C3N3CCN(C4=CC=CC=C4)C[C@H]32)C(=O)N1 |
C24H38O4 | C=CCCC[C@@H](C)CC(=O)[C@H](C)CC(=O)[C@H](C)CC(=O)CCC(=O)CC(=C)C |
C55H106O6 | CCC(C)CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C |
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