formula
stringlengths 1
139
| smiles
stringlengths 1
1.53k
|
---|---|
C37H47N3O8S2 | CC(C)[C@H]1CSSC[C@H]([C@H]2CC3=C4C=C(CC#CC5=C(C=CC(O)=C5OCO)CCC(=O)C[C@H](O)CC4)C(O)=C3O[C@@H]2O)[C@H]2CCNC(=[NH+]2)N1 |
C46H80O2 | C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)[C@H]5CC[C@]43C)[C@H]2[C@@H]1C |
C25H35N3O2 | C[C@]12CCC3C(CC[C@H]4CC(O)CC[C@]34C)C1CC/C2=N/NC(=O)C1=CC=NC=C1 |
C23H24N6 | N#CC1=CC=C2C(C3=CC4=CC(CN5CCC(CN)CC5)=CC=C4N3)=NNC2=C1 |
C32H32N2O4 | COC1=CC=C(CC(=O)N(CCN(C(=O)CC2=CC=C(OC)C=C2)C2=CC=CC=C2)C2=CC=CC=C2)C=C1 |
C14H22O4 | CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@]12CC[C@@H]3O |
C30H52N2O2 | C[C@@H](N)[C@@H](O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC[C@H](O)[C@@H](C)N |
C14H20O | CC(C)[C@@H]1CC[C@@H](C)C2=CC=C(O)C=C21 |
C21H30O7 | C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]12C(OC)OC3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O |
C15H28O3 | CCCC[C@H](O)CCCCCCC/C=C/C(=O)O |
C84H92N8O35 | COC(=O)[C@@H]1NC(=O)[C@@H]2NC(=O)[C@@H](NC(=O)[C@H]3NC(=O)[C@H]4NC(=O)[C@@H](NC(=O)[C@@H](N)C5=CC=C(O)C(=C5)OC5=CC4=CC(O)=C5C)[C@H](O)C4=CC=C(C=C4)OC4=CC3=CC(=C4O[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](O)[C@H]3O)OC3=CC=C(C=C3)[C@@H]2O[C@@H]2C[C@H](N)[C@@H](O)[C@H](C)O2)C2=CC(=C(O)C=C2)C2=C(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)C=C(O)C=C21 |
C20H24O7 | COC1=CC(O)=CC([C@@H]2OC[C@@H](CC3=CC=C(O)C(OC)=C3)[C@@]2(O)CO)=C1 |
C34H54O5 | COC(=O)[C@]12CC[C@@H](C)[C@@](C)(O)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@@H]5OC(C)(C)OC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 |
C61H108O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC |
C15H16O3 | CC1=CC2=C(C=C1O)C1=C(CC[C@H]2C)C(=O)OC1 |
C24H34O11 | CC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@@](C)(O)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](O)C=C[C@]2(C)[C@@H]1O |
C23H28N4O4 | COC1=CC=C(C(=O)N2C[C@H]3C[C@H](C2)C2=CC=C(NC(=O)NC(C)C)C(=O)N2C3)C=C1 |
C31H50O2 | CC[C@H](/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
C56H108O6 | CCC(C)CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCC(C)C |
C24H35ClN10O10 | NC(=O)OC[C@@H](O)C[C@H](NC(=O)[C@H]1NCCC[C@@H]1O)C(=O)N[C@H](CC1=CN=C(N)N1)C(=O)N[C@H](C(=O)O)[C@H](O)C1=NC=C(Cl)N1 |
C26H40O9 | C[C@H](CO)C1=CC2=C(C(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC2 |
C17H22O2S | CC(=O)SCC1=C[C@@H]2CC3=C(OC=C3)C(C)(C)[C@@H]2CC1 |
C20H24O7 | C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](O)[C@@H](C(=C)C=O)[C@](C)([C@@H]1CO1)[C@@H]2OC(=O)/C(C)=C\C |
C28H44N4O4 | CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C)[C@@H](C(C)C)OC2=CC=C(C=CNC1=O)C=C2 |
C48H92NO8P | CCCCCCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C |
C11H20N2O5 | CC(C)CC(NC(=O)CC[C@H](N)C(=O)O)C(=O)O |
C32H48O4 | CC(=O)O[C@@H]1CC[C@]2(C)C3=CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@@]1(C)C(=O)O |
C6H8O3 | CC1=C(O)C(=O)[C@H](C)O1 |
C30H40N2O4 | C[C@]12C=C/C(=N\OCC(=O)NCCC3=CC=C(O)C=C3)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O |
C17H20O7 | C=C(C)[C@@H]1[C@@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(OC(C)=O)CO[C@H]2[C@]13C |
C25H22N2O4 | CC1=C(C)C2=CC3=C(C=C2O1)OC(=O)C(CCC(=O)NC1=CC=C2NC=CC2=C1)=C3C |
C22H25N3O5S | COC1=CC(C(=O)NC(=S)N2C[C@@H]3C[C@H](C2)C2=CC=CC(=O)N2C3)=CC(OC)=C1OC |
C24H23ClN2O5 | CC1=C(C)C2=CC(Cl)=C(OCC(=O)N3C[C@H]4C[C@@H](C3)C3=CC=CC(=O)N3C4)C=C2OC1=O |
C22H18O10 | COC1=CC2=C(OC(=O)C(C3=CC4=CC(OC)=C(O)C(OC)=C4OC3=O)=C2)C(OC)=C1O |
C19H28O3 | O[C@@]12O[C@@]34CCCCC3CC13CCC2CC1CCCC[C@]13O4 |
C32H46O9 | C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H]2OC(C)(C)O[C@H]21 |
C53H86O22 | CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 |
C31H35N3O5 | CCOC1=CC=C(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CC2=CC=CC=C2)[C@H]4C(=O)NC2CCCCC2)C=C1 |
C26H24O5 | CC1=CC=C2C=CC=CC2=C1COC1=CC=C2C(C)=C(CCC(=O)O)C(=O)OC2=C1C |
C21H17BrN2O4 | CCOC(=O)C1=C(CCN2C(=O)C3=CC=CC=C3C2=O)C2=CC(Br)=CC=C2N1 |
C20H30O2 | C#C[C@H](O)/C=C/CCCCCCCCCC/C=C/[C@@H](O)C#C |
C26H30O5 | CC(C)=CCCC1=CC(/C=C/C(=O)C2=CC3=C(C=C2O)O[C@@H](C(C)(C)O)C3)=CC=C1O |
C11H12O3 | CC1=CC(O)=C2C(=O)CC[C@H](O)C2=C1 |
C23H22N4S | CC1=CC=C2SC(NC3=CC=CN=C3N3CC(C)(C)C4=CC=CC=C43)=NC2=C1 |
C31H32O13 | CC1=CC(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)=C2C3=C(C(=O)C4=C(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C=CC=C4C3=O)C(O)=CC2=C1 |
C55H106O6 | CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC(C)C |
C36H64O18 | CCCC(O)CC(=O)O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCC(O)CCCCCCCCCCCCC(O)C(=O)O)O[C@@H]2COC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O |
C54H84O24 | C=C(C)[C@H]1[C@@H]2C[C@@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@@H]4CC[C@]13C(=O)O2 |
C57H98O6 | CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC |
C35H28N4O5 | CC1=CC=C(C2C3=C(C[C@H]4C(=O)N(C5=CC=CC=C5C(=O)N[C@H](C(=O)O)C5=CC=CC=C5)C(=O)N24)C2=CC=CC=C2N3)C=C1 |
C18H18N4O | O=C(NCCC1=CC=CC=C1)C1=CC=C(CN2C=NC=N2)C=C1 |
C44H78O13P2 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O |
C46H77NO13 | CO[C@H]([C@H](C)/C=C/N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C=C\C(C)=C/[C@H](O)[C@H](OC)C[C@@H]2C=CC[C@@H](C[C@H](OC)[C@@H](CO)[C@@H](OC)C[C@@H](OC)[C@@H]1C)O2 |
C27H29NO6 | CCC1=CC(=O)OC2=CC(OC(=O)[C@H]3CC[C@@H](CNC(=O)OCC4=CC=CC=C4)CC3)=CC=C12 |
C35H56O8 | C[C@@H]1CC[C@]2(C(=O)O)CC[C@H]3C(=CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]43C)[C@@H]2[C@]1(C)O |
C59H114O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
C27H30O17 | O=C1C=C(C2=CC(O)=C(O)C(O)=C2)OC2=C([C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)C(O)=C([C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)C(O)=C12 |
C17H30N2 | C[C@@H]1C[C@H]2C[C@]3(CCCCN3)[C@@H]3C[C@H]2[C@H](C1)N(C)C3 |
C9H11NO | OC1=CC=CC2=C1CNCC2 |
C48H66N5O10.2C2H4O2.Gd | CC(=O)[O-].CC(=O)[O-].CCC1=C(CC)C2=CC3=NC(=CN=C4C=C(OCCOCCOCCOC)C(OCCOCCOCCOC)=CC4=NC=C4N=C(C=C1[N-]2)C(CCCO)=C4C)C(C)=C3CCCO.[Gd+3] |
C36H44N4O8 | CC1=C2CC3=C(CCC(=O)O)C(C)=C(CC4=C(CCC(=O)O)C(C)=C(CC5=C(CCC(=O)O)C(C)=C(CC(=C1CCC(=O)O)N2)N5)N4)N3 |
C23H32O4 | CC(=O)C1=C(O)C(C(C)C)=CC2=C(C[C@@]3(O)CCCC(C)(C)[C@@H]3CC2)C1=O |
C17H15NO3 | COC1=CC2=C[N+]3=C4C(=CC([O-])=CC4=C2C=C1OC)CC3 |
C10H11N5O2 | O[C@H]1CN[C@H](C2=NC(C3=CN=CC=N3)=NO2)C1 |
C20H33N3O | CC1=CC=C(C)N1CCCC(=O)NC[C@@H]1CCCN2CCCC[C@H]12 |
C20H28O6 | C=C1C(=O)[C@@]23C(O)[C@H]1CCC2[C@]12COC3(O)[C@@H](O)C1C(C)(C)CCC2O |
C74H128O18 | CO[C@H]1C[C@H](CC[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(C)=C/C[C@H](O)C[C@H]3C=CC[C@@H](C[C@H](O)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@H]([C@@H](C)CC[C@H]4C[C@H](OC)C[C@H](C)O4)OC(=O)/C(C)=C/CCC[C@H]4C=CC[C@H](C4)C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H]2C)O3)O[C@@H](C)C1 |
C44H66O14 | CCOC(=O)[C@H]1O[C@@H]([C@@]2(C)O[C@]3(O[C@]4(C=C[C@H]3O)O[C@H]([C@@H](C)C(=O)[C@@H](C)[C@@H](O)[C@H](C)C[C@H](C)C3=CC=C(CC)C(O)=C3C(=O)O)[C@@H](C)C[C@H]4C)[C@H](C)[C@H]2OC)C[C@H]1O |
C53H92O6 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC |
C16H20N2O3 | COC(=O)N1C[C@@H](C2=CC=CC=C2)[C@@H]2NC(=O)CCC[C@@H]21 |
C23H35NO7 | C=C1C[C@H](OC(C)=O)[C@]2(O)[C@H](CC2(C)C)/C(CO)=C\[C@H](O)[C@@H]1NC(=O)/C=C(\C)CCO |
C26H38O8 | C=C1[C@@]2(C)C[C@H]3[C@](C)(CCC(=O)O)[C@@H](C(C)(C)O)CC[C@]3(C)[C@]1(C(=O)OC)C(=O)[C@@](C)(O)C2=O |
C30H32O19 | C[C@@H]1O[C@@H](O[C@@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O |
C19H12O6 | O=C1OC2=CC=CC=C2C(=O)[C@H]1C[C@H]1C(=O)OC2=CC=CC=C2C1=O |
C29H37NO6 | CCN1C[C@]2(C)CC[C@H](OC)[C@]34C5C[C@@H]6CC[C@@](O)(C5C(=O)O6)C(C13)[C@@H](OC(=O)C1=CC=CC=C1)C24 |
C16H17NO4 | O=[N+]([O-])C1=CC=C([C@H]2OC[C@]3(CO2)C[C@H]2C=C[C@@H]3C2)C=C1 |
C58H112O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C |
C23H30O7 | CC1=CC(O)=C(O)C(O)=C1C(=O)O[C@@H]1C[C@]2(C)C1=C(CO)[C@@H](O)C1CC(C)(C)CC12 |
C6H5N3O | O=CC1=NC2=CC=CN2N1 |
C37H47NO11 | CO[C@H]1/C=C/O[C@@]2(C)OC3=C(C)C=C4C(O)=C(C=C(O)C4=C3C2=O)/N=C(O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C |
C46H86NO8P | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCCCC |
C24H24N4O4 | COC1=CC=C(C2=NN(CC(=O)NCCC3=CNC4=CC=CC=C34)C(=O)C=C2)C=C1OC |
C51H98O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC |
C28H35NO3 | COC1=CC=C([C@H](C)NCC[C@@H](C2=CC=C(OC(C)C)C=C2)C2=CC=CC=C2OC)C=C1 |
C25H36O6 | C=C1[C@@H]2CC[C@]3(O)[C@@](CC[C@@H]4[C@](C)(C(=O)O)[C@@H](O)CC[C@]43C)(C2)[C@H]1OC(=O)/C(C)=C/C |
C26H23NO3 | CC1=CC=CC(N2COC3=C(C=C4C(C5=CC=CC=C5)=CC(=O)OC4=C3C)C2)=C1C |
C61H118O6 | CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C |
C26H32O2 | C[C@@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC(=CC1=CC=CC=C1)C2=O |
C12H17NO3 | COC1=CC=CC=C1C(=O)OCCN(C)C |
C12H23BrO2 | O=C(O)CCCCCCCCCCCBr |
C23H28N2O3 | C=CC[C@@]1(O)C(=O)N2C(=C1C(=O)N1CCCCC1)C1=CC=CC=C1CC2(C)C |
C14H15N3O2 | C[C@H]1N=C(O)[C@@H](CC2=CNC3=CC=CC=C23)N=C1O |
C22H32O6 | C=C1[C@@H]2CC(OC(C)=O)[C@H]3C45CCCC(C)(C)[C@H]4[C@H](O)C(O)(OC5)[C@]3(C2)[C@@H]1O |
C28H34O15 | COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(O[C@@H]4OC(CO[C@@H]5OC(C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O |
C27H38O8 | C=C[C@@]1(C)CCC2=C([C@H]1OC(C)=O)[C@H](OC(C)=O)C[C@@H]1[C@]2(C)[C@@H](OC(C)=O)CC[C@@]1(C)C(=O)OC |
C16H16O6 | C[C@H]1O[C@H](CCO)C[C@@]23O[C@]12C(=O)C1=C(O)C=CC=C1C3=O |
C20H30O8 | CCC(C)C(=O)O[C@H]1C[C@@](C)(O)[C@@]23O[C@@H]2[C@H](O)[C@@](C)(O)[C@@H]3[C@H]2OC(=O)[C@@H](C)[C@@H]21 |
C23H23N3O3 | C=CC(C)(C)[C@@]12C[C@H]3C(=O)NC4=CC=CC=C4C(=O)N3[C@@H]1NC1=CC(O)=CC=C12 |
C14H14O6 | CC[C@@H]1C(=O)O[C@]23C=C[C@@H]4C(C(=O)O)=CO[C@H](O[C@H]12)[C@@H]43 |
C30H40O4 | CC(/C=C/C=C(C)/C=C/C=C(\C)C(=O)O)=C1/C(=O)C[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C |