formula
stringlengths 2
25
| smiles
stringlengths 4
483
|
|---|---|
C46H82NO8P | CCCCCC=CCC=CCC=CCC=CCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C |
C30H28O12 | O=C(/C=C/C1=CC=C(O)C=C1)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC2=CC(O)=C3C(=O)C[C@@H](C4=CC=C(O)C=C4)OC3=C2)O[C@H]1CO |
C44H78O13P2 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O |
C15H24O | C/C1=C/C2=C(CC(C)(C)C2)[C@H](C)CC[C@@H]1O |
C28H32N4O4 | CCCCOCCCNC(=O)C1=CC=C(N2C(=O)N3CCC4=C(NC5=CC=CC=C45)[C@@]3(C)C2=O)C=C1 |
C27H43NO4 | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)O[C@]12CC[C@@H](CO)CN2 |
C20H34O2 | C=C/C(C)=C/C[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H](O)C[C@@]1(C)O |
C31H48N2O6 | CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CO/N=C2/C=C3CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)CCO1 |
C19H19ClN2O4 | COC1=C2OCOC2=CC2=C1[C@H](C(=O)NC1=CC=C(Cl)C=C1)N(C)CC2 |
C20H30O7 | C=C1[C@@H](O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12COC3(O)[C@@H](O)[C@@H]1[C@](C)(CO)CC[C@H]2O |
C35H58O6 | CC(C)[C@@H](C)[C@H]1C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](O[C@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)[C@@H]3[C@H](O)[C@@H](C)[C@@H]12 |
C34H26O4 | CC(C1=CC=CC=C1)(C1=CC=C(OC(=O)C2=CC=CC=C2)C=C1)C1=CC=C(OC(=O)C2=CC=CC=C2)C=C1 |
C67H124O6 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC |
C19H40 | CCCCCCCC[C@@H](C)CCC[C@H](C)CCCC |
C18H15Cl2NO2 | COC1=CC=C2C(=C1)C(C=O)=C(C)N2CC1=CC=C(Cl)C=C1Cl |
C21H30O11 | CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](O)[C@@H]2OC(C)=O |
C30H29N3O3 | CCC1=CC=C2N=C(O)C3(NC(CC4=CC=CC=C4)[C@H]4C(=O)N(CCC5=CC=CC=C5)C(=O)[C@H]43)C2=C1 |
C52H59N3O7 | C/C(C(=O)O)=C1/CC[C@]2(N=C(N)N)C=C[C@]34[C@H](C)[C@@H]2[C@@]1(O)C1=CCC2=C1[C@H]3[C@@]1(O)C(=C[C@]3(O)C5=C(C(=O)C[C@@]4(C)[C@]51C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1[C@H]3/C=C/C1=CC=CC=C1)C2 |
C28H34O14 | O=C(/C=C/C1=CC=C(O)C(O)=C1)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OCCC2=CC=C(O)C=C2)[C@@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O |
C18H16O6 | CCC1=CC(=O)OC2=CC(OCC3=C(C)OC(C(=O)O)=C3)=CC=C12 |
C52H100O6 | CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C |
C23H31N3O4 | CNC(=N)N1C=CC[C@@]2(C1)[C@@H]1CC[C@H]3CCCCC(=O)[C@]4(O)C[C@@]32C(=C4C(=O)O)C1 |
C21H30O6 | CC1=C[C@H]2O[C@@H]3C[C@@H](O)C(C)(C34CO4)[C@@]2(COC(=O)/C=C(\C)CCO)CC1 |
C43H60N6O6S2 | CC(=O)O[C@@H]1CCC2=CC(=C(O)C3=C2[C@H]2C=C[C@@]4(CCCC4C2)O3)CN2C[C@](CC3=CC=NC(N)=C3)(CC/N=C(/N)NCSSCCCCCC[C@H](O)C1)CC2=O |
C5H9NOS2 | C[S@+]([O-])CCCN=C=S |
C14H14O3 | C=C1C(=O)O[C@@H]2C[C@@]3(C)C=CC(=O)C=C3C[C@H]12 |
C30H32O19 | C[C@H]1O[C@@H](O[C@@H]2[C@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O |
C35H34O6 | COC1=CC(O)=C([C@@H](/C=C/C[C@H](O)CCC2=CC=CC=C2)C2=CC=C(O)C=C2)C(O)=C1C(=O)/C=C/C1=CC=CC=C1 |
C17H29N3O2 | CCNC(=O)N[C@H]1C[C@@H](CC2=NOC(C(C)(C)C)=C2)C1(C)C |
C24H22O10 | COC1=CC([C@H]2OC(=O)[C@H]3[C@@H]2C(=O)O[C@H]3C2=CC=C(OC(C)=O)C(OC)=C2)=CC=C1OC(C)=O |
C20H31ClN4O2S | CN1CCN(C[C@H]2C[N@]3CC[C@H]2C[C@@H]3CNS(=O)(=O)C2=CC=C(Cl)C=C2)CC1 |
C13H12O2 | O=C1C=CC[C@H](/C=C/C2=CC=CC=C2)O1 |
C18H18N2O2 | COC1=CC=C([C@H](O)C2=NC=CN2CC2=CC=CC=C2)C=C1 |
C27H40O4 | COC(=O)/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@@]21C |
C19H19NO3 | COC1=CC=C2C(CNC3=CC=CC(C)=C3C)=CC(=O)OC2=C1 |
C78H121N21O22 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC(=O)CC[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)NCC(=O)O)C(C)C)NC1=O |
C27H44O2 | C[C@H](/C=C/C[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@@H](CCC(=O)[C@@H]4C)[C@@H]3CC[C@@H]12)CO |
C15H18O5 | C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)C=C(C)[C@]1(O)C[C@H]3O[C@@]3(C)[C@H]21 |
C11H9NO3 | CN1C=C(C(=O)O)C(=O)C2=CC=CC=C21 |
C34H41NO4 | CC1=CC2(C)C(=C(C)[C@H]3[C@H]4C[C@@H](C)C[C@@H](C)[C@@H]4[C@@H]4OC5=CC=C(C=C5)C[C@H]5C(=O)NC(=O)[C@@H]5C(=O)[C@H]2[C@H]43)[C@H]1C |
C19H33NO3 | CC(C)CC[C@]1(CCN2C(=O)CCC2=O)CCO[C@H](C(C)C)C1 |
C20H26O | C=C[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O)=CC=C4[C@@H]3CC[C@]12C |
C36H48O18 | COC(=O)[C@]12OC[C@@]34[C@@H](C[C@H]5[C@H](C)C(=O)C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)=C[C@]5(C)[C@@H]3[C@@H](O)[C@@H]1O)OC(=O)[C@H](OC(=O)/C=C(\C)C(C)(C)OC(C)=O)[C@@H]24 |
C21H22O2 | CC1=CC=C(C2=CC(=O)C3=C(C)C(C)=C(C)C(C)=C3O2)C=C1C |
C53H102O6 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCC |
C77H130O20 | CO[C@@H]1C[C@@H](CC[C@@H](C)[C@@H](O)[C@H](C)[C@H]2C[C@@H](O)C[C@@H](O)[C@H](C)[C@H](OC)C[C@@H]3CC=C[C@H](C[C@@H](O)CC=C(C)/C=C\C(=O)O[C@@H]([C@@H](C)[C@H](O)[C@H](C)CC[C@@H]4C[C@H](OC)C[C@H](C)O4)[C@H](C)[C@@H](O)C[C@@H](O)[C@@H](C)[C@H](OC)C[C@H]4CC=C[C@H](C[C@@H](O)C/C=C(C)/C=C\C(=O)O2)O4)O3)O[C@H](C)C1 |
C18H17ClN4O6 | O=C(C1=NC(CN2C(=O)OC3=CC=C(Cl)C=C32)=NO1)N1CCC2(CC1)OCCO2 |
C20H26O5 | CC(C)C1=CC2=C(O)C(O)=C3C(C)(C)C[C@H](O)C[C@]3(C)C2=C(O)C1=O |
C26H28N4O4 | CCC1=CC=C2NC(=O)[C@@]3(N[C@@H](CCC(N)=O)[C@H]4C(=O)N(CCC5=CC=CC=C5)C(=O)[C@H]43)C2=C1 |
C27H28N2O6 | COC1=CC=C(C(=O)NC2=CC=C([C@H]3OCC(=O)N(CC4=CC=CC=C4)[C@@H]3CO)C=C2)C=C1OC |
C61H118O6 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCC |
C14H20N2O3 | CN1[C@H]2C[C@H](OC(=O)C3=CC=CN3C)C[C@@H]1[C@@H](O)C2 |
C32H46O16 | COC1=CC(C[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O |
C22H28O7 | CC(=O)O[C@@H]1[C@@]2(CO2)[C@H]2CC[C@H]3[C@]45CO[C@H](CC4=O)C(C)(C)[C@H]5[C@H](O)C(=O)[C@]31C2 |
C21H20O11 | O=C1C(O)=C(C2=CC=C(O)C(O)=C2)OC2=CC(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)=CC=C12 |
C67H104O33 | CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O[C@H]3[C@@H](O)C(C)(C)C[C@H]4C5=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O[C@H]8O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]8O)[C@](C)(CO)[C@H]7CC[C@]6(C)[C@@]5(C)CC[C@@]43C)OC[C@@H]2O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O |
C26H36O6 | C[C@]1(CCCCCCCCC2C=CC(C3=CC=CC=C3)OO2)C[C@]2(C)OC(=O)C[C@@H]2OO1 |
C15H14O3 | COC1=CC=C([C@H]2CC3=CC(O)=CC=C3O2)C=C1 |
C10H14O6 | C[C@H]1[C@H](O)[C@H](O)[C@@H]2C(C(=O)O)=COC[C@]12O |
C10H11N2 | CC1=CC(C)=[N+]2C=CC=CC2=N1 |
C24H30O11 | CC(=O)OC[C@]1(OC(C)=O)[C@@H]2O[C@@]3([C@@H]1OC(C)=O)[C@@H](OC(C)=O)C(C)=C[C@H]3[C@@]1(O)CCC(=O)C[C@H]21 |
C19H16N2O3 | [C-]#[N+]/C(=C\C1=CC=C(OC)C=C1)[C@]1([N+]#[C-])C[C@@]2(O)C=CC(=O)C[C@H]21 |
C29H35NO7S | CC(C)=CCCC(C)=CCC[C@]1(C)OC2=C(C[C@@H]1O)C(O)=CC1=C2CN(C2=CC=C(S(=O)(=O)O)C=C2)C1=O |
C21H29N5O2S | COCCNC(=O)[C@H]1C[N@@]2CC[C@@H]1C[C@@H]2CN1C=C(CSC2=CC=CC=C2)N=N1 |
C18H19NO4 | COC1=CC2=C(C=C1O)CCN1CC3=CC(O)=C(O)C=C3C[C@@H]21 |
C7H7NO3 | COC1=CC=NC=C1C(=O)O |
C25H36O4 | CO[C@@H]1[C@@H](C)C=C[C@H]1CC1=CC=C(C[C@H]2C=C(C)[C@@H](O)C[C@@H]2[C@@](C)(O)CO)C=C1 |
C40H48O13 | CC[C@H](C)C(=O)O[C@@H]1[C@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@H](C)C[C@H](OC(=O)C2=CC=CC=C2)[C@H](OC(=O)C2=CC=CC=C2)[C@@]3(COC(C)=O)[C@@H]1OC(C)=O |
C41H28O27 | O=C1O[C@H]2[C@@H]3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC[C@H]2OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]3OC(=O)C2=CC(O)=C(O)C3=C2[C@H]2C1=CC(=O)C(O)(O)[C@@]2(O)O3 |
C48H82N6O14 | CCCCCCCCCCCCCCC(=O)N[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)C(=O)OCC/C(C)=C/C(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(=O)/C=C(\C)C(O)CO)NC1=O |
C22H24N2O5 | CN1CC[C@@]23C(=O)C[C@@H]4[C@@H]5[C@@H]2N(C(=O)C[C@H]5OC[C@H]2O[C@@]42C1)C1=C(O)C=CC=C13 |
C17H15N3O2 | O=C(C1=CC=CC=N1)N1CC[C@H](C2=NC3=CC=CC=C3O2)C1 |
C59H110O5 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC |
C30H28O7 | COC1=CC(OC)=CC([C@@H]2[C@@H](C3=CC=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H]2C(O)C2=CC=C(O)C=C2)=C1 |
C22H22N4O5 | COC1=CC=C(C2=CC=NC(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)C3=CC=CO3)=N2)C=C1 |
C20H30O2 | C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\C=O)CC=O |
C16H23NO5 | COC(=O)[C@]1([C@@H](O)[C@@H]2C=CCCC2)NC(=O)[C@@H]2CCO[C@@]21C |
C22H23ClN2O4 | COC1=CC=C2C(=C1)[C@]1(CCN(C(=O)CC3=CC=C(OC)C(Cl)=C3)C1)C(=O)N2C |
C22H26N4O4 | O=C(C1=CC=C(N2N=C(N3CCCC3)C=CC2=O)C=C1)N1CCC2(CC1)OCCO2 |
C15H20O3 | CC(C)=CC(=O)C[C@]1(C)CC[C@H](C2=COC=C2)O1 |
C18H23NO2 | C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@@H]3[C@@H]1CC/C2=N\O |
C57H110O6 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C |
C20H22N6O2 | CC1=NN(C2=CC=CC=C2)C([C@H]2CC[C@@H](O)[C@H](NC(=O)C3=CN=CC=N3)C2)=N1 |
C24H16O2 | O=C1C2=CC=CC=C2C(=O)[C@@H]2C3C4=CC=CC=C4C(C4=CC=CC=C43)[C@@H]12 |
C24H24N4O4 | COCCNC(=O)C1=CC=CC(N2C(=O)N3CCC4=C(NC5=CC=CC=C45)[C@@]3(C)C2=O)=C1 |
C29H34O15 | COC1=CC(C2=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](C)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O |
C42H64O10 | CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O)[C@H](C)O3)[C@@H](C)/C=C/C=C(\C)[C@]3(O)C[C@H](OC)C(C)=C[C@H]3C(=O)O1)O2 |
C36H40O19 | COC1=CC2=C(O[C@@H]3OC[C@](O)(CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)C3=C(C(=O)OC3)C(C3=CC=C4OCOC4=C3)=C2C=C1OC |
C70H138O2 | CCCCCCCC/C=C/CCCCCCCCCCCCCCCCCCCCO[C@H](CC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C |
C55H106O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
C20H32 | CC1=CC[C@@]23CC1C[C@@H]2CC[C@H]1C(C)(C)CCC[C@@]13C |
C15H20O4 | C/C1=C/[C@@H](O)[C@@H]2[C@H](C)C(=O)O[C@@H]2C/C(C=O)=C\CC1 |
C26H26NO2.ClH | CCC1=C2C=C(OCC3=CC=CC=C3)C(OCC3=CC=CC=C3)=CC2=CC=[N+]1C.[Cl-] |
C19H32O7 | CC(=O)/C=C/[C@@H]1[C@@H](C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C |
C47H88O6 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC |
C29H41NO5 | CCCCC1=C(CO)C=C(CCC2=CC=C(O)C(OCCC3=CC([C@H](C)CCCCO)=CN3)=C2)O1 |
C15H26O | C[C@@H]1CC=C2C[C@H](CO)C(C)(C)[C@@]2(C)[C@@H]1C |
C50H96O6 | CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)C |
C35H28N2O4 | COC1=CC=C(C(=O)[C@@H]2[C@@H](C(=O)C3=CC=CC=C3)N3C4=CC(C)=CC=C4C=C[C@@H]3[C@@]23C(=O)NC2=CC=CC=C23)C=C1 |
C29H45BrN6O9S | CC[C@@H](C)[C@@H](NC(=O)[C@H](O)CC1=CC=C(O)C(Br)=C1)C(=O)N1C2C[C@H](OS(=O)(=O)O)CC[C@H]2C[C@H]1C(=O)NCCCCNC(=N)N |
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