formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C34H53N9O16 | NC(=O)C[C@@H](NC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@@H](CO)NC(=O)C[C@H](O)[C@@H](N)CCCCNC(=O)C1=CC=CC(O)=C1O)C(=O)N[C@@H](CCCN(O)C=O)C(=O)O |
C15H22N2O3 | C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CCCC(=O)O |
C57H102O6 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC |
C86H71ClO43 | CC(=O)OC1=CC(OC2=C(OC(C)=O)C=C(OC3=C(OC(C)=O)C=C(OC(C)=O)C=C3OC(C)=O)C(C3=C(OC(C)=O)C=C(OC(C)=O)C=C3OC(C)=O)=C2OC(C)=O)=C(OC2=CC(OC(C)=O)=C(Cl)C(OC(C)=O)=C2)C(OC2=C(OC(C)=O)C=C(OC3=C(OC(C)=O)C=C(OC(C)=O)C=C3OC(C)=O)C(C3=C(OC(C)=O)C=C(OC(C)=O)C=C3OC(C)=O)=C2OC(C)=O)=C1 |
C29H51NO11S2.Na | CNS(=O)(=O)O[C@@H]1[C@H]2O[C@@H]([C@@H](C)C(C)C)C[C@@H](C)[C@@H]2[C@@]2(C)CC[C@H]3[C@@H]([C@@H](O)[C@@H](O)[C@H]4[C@@H](O)[C@H](S(=O)(=O)O[O-])CC[C@@]43C)[C@H]12.[Na+] |
C35H27NO5 | COC1=CC=C([C@H]2[C@H](C(=O)C3=CC=CC=C3)N3C4=CC=CC=C4C=C[C@H]3C23C(=O)C2=CC=CC=C2C3=O)C(OC)=C1 |
C57H110O6 | CCC(C)CCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C |
C17H24N2O2S | C=CCSCC(O)CN1CC2C[C@H](C1)C1=CC=CC(=O)N1C2 |
C15H24O3 | CC(C)=C1C[C@@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)O)CC1=O |
C27H44O7 | C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@@H](C2=CC(=O)[C@]3(O)C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO |
C36H61NO13 | CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2OC(C)C(O)C(N(C)C)C2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1COC1OC(C)C(O)C(O)C1O |
C30H48O | C=C(C)[C@@H]1CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]21C |
C22H24O7 | COC1=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=C3OCOC3=C2)=CC(OC)=C1OC |
C16H22O3 | C[C@@H]1C=C2C=C[C@]3(C)OCCC(=O)[C@]3(C)[C@H]2[C@@H](O)C1 |
C24H27N3O5 | COC1=CC=CC([C@H]2CC(C3=CC=C4OCOC4=C3)=NC3(CCN(C(C)=O)CC3)N2)=C1O |
C20H32O6 | C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@@]13C[C@H](C[C@H](O)[C@@H]21)[C@](O)(CO)[C@H]3O |
C22H34O4 | CC(=O)O[C@H]1C=C(C(C)C)[C@@H](O)/C=C(\C)CC/C=C(\C)CC[C@@H]2O[C@@]12C |
C19H34O4 | CCCCC[C@H](O)[C@H]1O[C@@H]1/C=C\CCCCCCCC(=O)OC |
C22H22BrN3O2S | CCN1C(=O)[C@]2(C3=CC=CC=C31)[C@@H](C(=O)NC1=CC=CC(Br)=C1)C[C@@H]1CSCN12 |
C19H22O4 | COC(=O)C1=C2[C@](C)(C(=O)OC)CCC[C@@]2(C)C2=CC=CC=C12 |
C51H67N3O7S2 | CC[C@H]1CC2=CC(O)=C(O[C@H]3C[C@@H](CC4=CC=CN4)C4=CC=NC(N)=C4CSSC[C@H](CO)[C@@H]3O)C=C2[C@H]2C[C@@H](O)[C@H]3[C@@H](O)[C@H]4CCC[C@@](CC)(C#C[C@@H]3C=C12)[C@@]1(CC[C@@H](O)C1)C4 |
C13H24O5 | C[C@@H](O)CCCCCC[C@@H](CCC(=O)O)C(=O)O |
C25H19NO5 | COC1=CC=C2C=C(C3=C(CC(=O)O)C4=C(O3)C3=CC=CC=C3N(C)C4=O)C=CC2=C1 |
C32H48O4 | CCC(O)CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCC[C@](C)(CC)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C3C(=O)C=C[C@@H]3[C@@]12C |
C52H100O6 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC(C)C |
C68H132O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C |
C16H22O6 | CCCC[C@H](/C=C\[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O)OC(C)=O |
C62H63N3O23 | CCC1=NC2=C(C=C1[C@@H]1C=C3[C@H]4CC[C@@H](O)C(=O)C[C@@H](CO)C[C@]56OC(=O)[C@@]7(CC#C[C@](C(=O)O)(O5)C(O)(O)[C@H](O)[C@H]6O)O[C@]3(OC3=CC5=C(C(O)=C31)C(=O)C=C(C1=CC(O)=C(O)C(CCO)=C1)O5)[C@H](O)[C@@H](O)[C@@]7(O)CC#CC1=C4NC=C1)[C@H](C)CCN2 |
C59H87N3O8 | C=C(/C=C/C=C(/COC[C@H](O)CO)[C@@H]1CC[C@@]23[C@H]4/C(=C(/C)C=O)[C@H](C=C[C@@]4(CCO)C=C[C@@]12O)C[C@]3(O)CCNC)[C@@H]1CC=C(C)CN[C@@](CCOC)([C@H]2CCCC[C@@H]2CNC)CC2=CC=CC(=C2)C1 |
C14H14O4 | CO[C@@H]1CCC2=C1C(=O)C1=C(O)C=C(C)C=C1O2 |
C75H144O17P2 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC |
C15H22O4 | C[C@@H]1[C@H]2CC(C)(C)C[C@H]2[C@H](O)C2=C(C(=O)OC2)[C@@H]1O |
C14H26O9 | CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@H](OC)[C@H](O)O[C@H]2C)O[C@H]1C |
C22H22O15S | COC1=C(C2=CC=C(O)C(OS(=O)(=O)O)=C2)OC2=CC(O)=CC(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)=C2C1=O |
C66H87NO7S2 | 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@]6(C[C@H]4[C@H](C[C@H]3[C@H]2[C@@H]1CO)[C@H]6C1=CC=CC(CCCCC2CCCC2)=C1)C[C@]51CCC[C@@H]1CC1=CC=CC=C1 |
C27H25N3O5 | COC1=C2C=C(C(=O)C3=CC=C(NC(=O)NC4=CC=CC=C4)C=C3)N(C)CCC2=CC2=C1OCO2 |
C60H84N4O7 | CC[C@@H]1C[C@H]2C=C[C@@H]1C[C@@H](O)CC1(CCCC1)CN/C(N)=N/CC[C@@H]1[C@@H](CCC[C@]13CC[C@@H](CNC)C3)OC1=CC(=CC=C1O)[C@@H]1OC3=CC(OC)=C4C5=CC(CC(C)C)=C(O)C=C5C[C@H]2C4=C3C[C@H]1O |
C24H32O6 | C/C=C(/C)C(=O)O[C@@H]1C2=C(OC=C2C)[C@H](OC(=O)C(C)C)[C@H]2C(=O)CC[C@H](C)[C@@]12C |
C14H16O8 | C[C@@](OC(=O)/C=C/C1=CC=C(O)C(O)=C1)(C(=O)O)[C@@H](O)CO |
C30H37BrO2 | CC1=CC2=C(C=C1C1=C(C)C(Br)=CC([C@]3(C)CC[C@@H]4C[C@@]43C)=C1O)[C@]1(C)CC[C@H](C)[C@]1(C)O2 |
C24H32O7 | CC(=O)OC[C@@]12CC[C@@H]3[C@](C)(CC(=O)[C@@H](O)[C@]3(C)COC(C)=O)[C@H]1CCC1=COC=C12 |
C44H65N7O4 | C[C@@H]1N[C@H](CC[C@H]2CCC[C@]34CCC[C@H]3C3=C(C=CN3)[C@@H](C4)[C@@](O)(CC(=O)O)CN[C@]3(C)C[C@H](CC4=CC=CC(=C4)C2)N[C@H](N)C3)[C@@H](N2C=CN=C2)C[C@H]1O |
C32H38O8 | COC1=CC=C([C@@H]2CC(=O)OC3=CC4=C(C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)C(O)=C32)C=C1OCC(C)C |
C19H27N3O2 | CCNC(=O)N1CC[C@@H]2CC(=O)N(CC3=CC=CC=C3)CC[C@H]2C1 |
C24H28I2N2O4 | CC(C)=CC(=O)NCCCOC1=C(I)C=C(CCNC(=O)CC2=CC=C(O)C=C2)C=C1I |
C36H25Br3O10 | CCC[C@@H](O)CC1=C(Br)C(O)=C2C(=O)C3=C4C(=C(O)C(Br)=C3O)C3=C5C(=C(O)C=C3O)C(=O)C3=C(O)C(Br)=C(C[C@H](C)O)C6=C1C2=C4C5=C36 |
C36H52N2O7 | C=C(C)C/C(C)=C\C(=O)N/C=C/C(C)=C/[C@@H](C)[C@H]1C/C(C)=C/C=C/CC[C@H](OC(N)=O)[C@@H](O)/C=C/[C@@H](O)CCC/C=C/C(=O)O1 |
C47H73NO17 | CC1[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)CC(O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C)[C@H]1O)O2 |
C32H50O5 | CC(=O)OC(CC(C)C1=C2C[C@H](O)C3[C@@]4(C)CCC(=O)C(C)(C)C4CC[C@]3(C)[C@@]2(C)CC1)C1OC1(C)C |
C19H19N3O2S | NC(=O)C1CCN(C(=O)N2C3=CC=CC=C3SC3=CC=CC=C32)CC1 |
C44H62O14 | CC(C)[C@H]1CC[C@@](O)(COC(=O)/C(=C/[C@H]2C=C(CO)CC[C@@H]2C(C)C)CO)[C@H]2C(=O)OCC(C(=O)O[C@@]34CC[C@H](C(C)C)[C@@H](/C=C(\CO)C(=O)O)[C@@H]3C(=O)OC4)=C[C@H]12 |
C18H24N2O | C=C[C@H]1C[N@]2CC[C@H]1C[C@@H]2CNC(=O)CC1=CC=CC=C1 |
C28H30O6 | CC(C)=CCC[C@@]1(C)C=CC2=C(O1)C(O)=CC1=C2C(=O)C2=C(O)C(CC=C(C)C)=C(O)C=C2O1 |
C27H39NO3 | CC(=O)N(CC[C@@H](C1=CC=C(OC(C)C)C=C1)C(C)C)CC1=CC=C(OC(C)C)C=C1 |
C21H25N7O | CN1N=CC=C1CN1CCC2(CC1)CC(=O)N(CC1=CC=NC=C1)C1=CC=NN12 |
C54H54O11 | COC1=CC(O)=C([C@@H]2C[C@H](CCC3=CC=C(O)C=C3)O[C@H](C3=CC=C(O)C=C3)[C@H]2[C@H](/C=C/C2=CC=C(O)C=C2)C[C@@H](O)CCC2=CC=C(O)C=C2)C(O)=C1C(=O)/C=C/C1=CC=C(O)C=C1 |
C20H26O4 | C[C@@H]1CC[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)CCC1=CC(=O)OC1 |
C26H36O7 | COC(=O)C1=C(C)C=C2C[C@]3(OC2=C(C)C1=O)[C@@H](C)CC[C@H](C(C)(C)O)[C@@]3(C)CCC(=O)O |
C20H28O6 | C=C1C(=O)[C@]23[C@@H](O)[C@H]1CC[C@H]2C12CCC[C@@](C)(CO)[C@H]1[C@H](O)C3(O)OC2 |
C29H31N3O3 | O=C1C[C@@H]2CCN(C(=O)CCC3=CC=CC=C3)C[C@@H]2CCOC2=CC=C(C3=CC=CN=C3)C=C2N1 |
C28H33NO6 | C/C1=C/CC(=O)O[C@@]23C(=O)N[C@@H](CC4=CC=CC=C4)[C@@H]2[C@@]2(C)O[C@@]2(C)[C@@H](O)[C@@H]3/C=C\C[C@H](C)C1=O |
C30H48O3 | C[C@@H]1[C@H](C)CC[C@@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 |
C55H73N4O5.Mg | C=CC1=C2C=C3N=C(/C=C4/C(C)=C5C(=O)[C@H](C(=O)OC)C6=C5N4[Mg]N2C(=C1C)/C=C1\N=C6[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1C)C(CC)=C3C |
C27H43NO8 | CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5C[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14 |
C21H24N2O3 | O=C1CC[C@@H]2[C@@H]3N1C1=CC=CC=C1[C@@]31CC[N@@+]3([O-])C/C(=C\CO)[C@@H]2C[C@@H]13 |
C19H28N4O3 | CC[C@H]1CN(C(=O)C2=CC=CN=C2)CC[C@H]1CC(=O)NCCNC(C)=O |
C36H50N2O12 | CCCCCCCC(=O)OCC/C=C/[C@@H]1O[C@H]2[C@@H](OC(=O)/C=C\C=C\C(OC)(C(C)=O)NC(=O)/C=C(/C)CC[C@H]3O[C@H]23)[C@H]1OC(=O)NC(C)=O |
C24H33NO6 | CCCCC1=CC(=O)OC2=CC(C)=CC(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)=C12 |
C15H22O2 | C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCC=C(C)C2C1 |
C32H52O6 | CC(=O)O[C@H]1C[C@]2(C)[C@H](CC[C@H]3[C@@]4(C)CC[C@H](C(C)(C)O)[C@@H]4[C@@H](O)C[C@]32C)[C@@]2(C)CCC[C@](C)(C(=O)O)[C@H]12 |
C13H11BrO2 | OC1=CC=CC=C1CC1=CC(Br)=CC=C1O |
C4H9OS2 | C/C=C/[S@@H+]([O-])SC |
C54H86O24 | C=C[C@@](C)(CCC=C(C)C)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](C)[C@@H](OC(=O)/C(C)=C/CC[C@@](C)(C=C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C(C)=C/CC[C@@](C)(C=C)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O |
C25H29N3O2 | O=C1C[C@@H](C2=CC=CC=C2)NCCCCN2C(=O)C=CC3=CC=CC=C3[C@H]2CCN1 |
C33H56O3 | CCCCCCCC[C@@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](OC(=O)OCCC(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C |
C50H96O6 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC |
C46H90NO8P | CCCCCCCCC=CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C |
C22H28N4O4S | C=CCO[C@@H]1C[C@H]2C(=O)N3CC[C@@H](NC(=O)NC4=CC=CC(SC)=C4)C[C@H]3C(=O)N2C1 |
C11H15ClN4O4 | OC[C@H]1O[C@@H](N2C=NC3=C2N=CNC[C@H]3O)[C@H](Cl)[C@H]1O |
C16H24N4O3 | CC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC1=NC=CC(C(C)(C)C)=N1 |
C39H49N3O7 | COC1=CC(CC[C@@H](O)[C@H](C(=O)CCC2=CC(O)=C(O)C(OCC(C)C)=C2)[C@@]2(C3=CC=NC(N)=C3)CCC[C@@H]2CC2=NC=CC2)=CC=C1O |
C35H50O4 | CC(=O)OC1=CC=C(OC(C)=O)C2=C1C[C@H]1[C@@]3(C)CC[C@H]4[C@@](C)(CC[C@H]5C(C)(C)CCC[C@]45C)[C@@H]3CC[C@]21C |
C23H27ClO4 | CC(/C=C/[C@]1(C)[C@H](C)C=CC(=O)[C@H]1C)=C\CC1=C(O)C(Cl)=C(C)C(C=O)=C1O |
C38H51ClN4O16 | CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](COC(C)=O)[C@H](OC(N)=O)[C@@H](OC)[C@@H]2O)C2=CC(=CC(O)=C2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C |
C31H53O9S | CCCC(=O)O[C@H]1[C@H](C(C)C)[C@H]2C3OC(C[C@](C)([S@@H+](C)[O-])CCC[C@@]3(C)OC(=O)CCC)[C@H]2[C@](C)(O)[C@@H]1OC(C)=O |
C12H16O | CC(=O)C[C@@H](C)C1=CC=C(C)C=C1 |
C20H26O8 | C=C1C(=O)O[C@H]2/C=C(/CO)[C@]3(O)C[C@@H](O)[C@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3 |
C12H18N2O5 | NC(=O)CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)C1CC1 |
C8H15BrO2 | O=C(O)CCCCCCCBr |
C21H22O7 | CCCCC[C@H](OC)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O |
C28H21N3O4 | O=C(COC1=CC=C2C(=C1)C1=CC=NC3=C1N2C(=O)C1=CC=CC=C13)NC[C@H](O)C1=CC=CC=C1 |
C21H20O7 | COC(=O)[C@H](C)OC1=CC=C2C(=O)/C(=C/C3=CC(OC)=CC=C3OC)OC2=C1 |
C36H47N3O9 | COC1=CC(CC[C@H]2C[C@H](O)C[C@@H](C3=CC(OC)=C(O)C(OC[C@H]4N[C@H](C)CC[C@]4(CC(=O)[O-])CC4=CC=[NH+]C(N)=C4)=C3)O2)=CC=C1O |
C20H34O5 | CCCCC[C@H](O)/C=C/C(O)C(O)C/C=C\C/C=C\CCCC(=O)O |
C48H76O18 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC=C7[C@@H]8CC(C)(C)CC[C@]8(C(=O)O)CC[C@@]7(C)[C@]6(C)CC[C@H]5C4(C)C)O[C@@H]3C(=O)O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O |
C22H36O12 | CC1=C(OC[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1=O |
C18H26O19 | O=C[C@H](O)[C@@H](O)[C@@H](O[C@H]1O[C@H](C(=O)O)[C@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C(=O)O |
C33H44ClN3O10 | COC1=CC2=CC(=C1Cl)/N=C(\O)C[C@@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@@H]1[C@H](C)[C@@H]1C[C@@](O)(N=C(O)O1)[C@H](OC)C=C/C=C(\C)C2 |
C13H18N4 | CC1=NN(CCC#N)C(C)=C1[C@@H]1C=C[C@@H](N)C1 |
C61H104O6 | 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\C/C=C\CCCCC |
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