formula stringlengths 2 25 | smiles stringlengths 4 483 |
|---|---|
C27H43NO8 | CCN1C[C@]2(COC)CC[C@H](OC)[C@]34C1[C@@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC(C)=O |
C6H5N3O | O=C1C=CC=C2NNN=C21 |
C64H124O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C |
C27H34O16 | OC[C@@H]1O[C@@H](OC2=CC([C@H]3OC4=CC(O)=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=C4C[C@@H]3O)=CC=C2O)[C@@H](O)[C@@H](O)[C@@H]1O |
C55H100O6 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC |
C17H18O6 | CCOC1=CC=C(C(=O)C2=CC(O)=C(OC)C(OC)=C2O)C=C1 |
C22H30O6 | C=C1CO[C@H]2[C@H]3C(=O)C[C@H](C(C)C)[C@@]3(C)C[C@@H](OC(C)=O)[C@]3(C)CC(=O)O[C@]123 |
C20H34O2 | CC(C)=CCCC(C)C1CC[C@](C)(O)C2CC=C(C)C2[C@@H]1O |
C6H5N3O | CC1=C2N=NC=C2OC=N1 |
C20H30O2 | C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(C=O)[C@@H](O)CC[C@]3(C)[C@H]2CC1 |
C15H20O7 | CC(C)(O)[C@@H]1[C@@H]2OC(=O)[C@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(CO3)[C@]1(C)[C@@H]2O |
C34H54O11 | C=CC(C)(C)OC[C@@H]1O[C@H](O[C@H]2C3=C([C@H](C)CO)C[C@H](OC(C)=O)[C@]3(C)/C=C3/[C@H](COC)CC[C@H]3[C@@H](C)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O |
C24H29NO6 | CC[C@@H](NC(=O)CCC1=C(C)C2=CC3=C(OC=C3C(C)(C)C)C(C)=C2OC1=O)C(=O)O |
C34H59NO7 | CCC[C@@H]1OC(=O)[C@@H](C)C[C@H](C)CCCCC(=O)CCCC(CC)/C=C/C=C(\C)CC[C@@H](O)[C@@H](O)C[C@H](O)C/N=C\1O |
C26H20ClNO2 | CCC12C3=CC=CC=C3C(C3=CC=CC=C31)[C@H]1C(=O)N(C3=CC=C(Cl)C=C3)C(=O)[C@@H]12 |
C45H73N7O19S | CCCCCC(=O)OC[C@H]1O[C@H](O[C@@H]2C[C@@H]3[C@@H](O)[C@@]4(C2)OC(=O)N[C@H]4[C@H](C(=O)NCCC2=CCN(C(=N)N)C2)N3C(=O)[C@H](NC(=O)[C@H](COS(=O)(=O)O)OC)[C@@H](C)CC)[C@H](OC(=O)CCCCC)[C@@H](O)[C@H]1O |
C47H76O17 | C[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O |
C46H82NO7P | CC/C=C\C/C=C/C/C=C\C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C |
C18H17NO2 | CC1=NC2=C(C(=O)CC(C)(C)C2)C2=C1OC1=CC=CC=C12 |
C30H32N2O6 | COC1=CC=C([C@@H]2CC(=O)C3=C(C2)NC2=CC=CC=C2N[C@H]3C2=CC(OC)=C(OC)C(OC)=C2)C=C1OC |
C28H32N4O2 | CN(C(=O)CN1C2=C(CCN3C(=O)C4=CC=CC=C4N(C)[C@H]23)C2=CC=CC=C21)C1CCCCC1 |
C19H38O2 | CC[C@@H](C)CCCCCCCCCCCCCCC(=O)O |
C66H115N13O19 | CCCCCCC[C@@H](O)CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H]1COC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O)[C@H](C)CC |
C16H21N5O3 | O=C1NCCC[C@@H]1NC(=O)[C@H]1CNCCN1C(=O)C1=CC=CN=C1 |
C31H44N6O7 | C[C@H]1C[C@@H](C(=O)NC(CO)CCCN=C(N)N)N(C(=O)[C@@H](CCC2=CC=C(O)C=C2)NC(=O)[C@H](O)CC2=CC=C(O)C=C2)C1 |
C29H44O9 | C/C(=C\CC1=C(O)C=C(C)C(C=O)=C1O)CC/C=C(\C)CCCC(C)(C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O |
C30H50O | CC(C)=CCC[C@H](C)C1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 |
C45H74O15 | CO[C@@H]1C=C2[C@H]3CC(C)(C)CC[C@]3(CO)[C@H](O)C[C@@]2(C)[C@]2(C)CC[C@H]3[C@](C)(CO)[C@@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]5O)[C@H]4O)CC[C@]3(C)[C@@H]12 |
C17H24O4 | CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C(=O)OCC3=CC[C@@H]2C1(C)C |
C17H18O5 | CC(=O)O[C@H]1/C(C)=C/CCC2=C[C@H](OC2=O)C2=C1OC=C2C |
C10H16 | CC1(C)[C@H]2C[C@@H]3[C@H](C2)[C@@]31C |
C30H48O3 | C[C@H]1C(=O)CC(=O)C2[C@]3(C)CCC4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)C3[C@H](O)C[C@@]21C |
C15H18O4 | C[C@@]12C=C3OC(=O)C(CO)=C3C[C@H]1[C@H](CO)[C@H]1C[C@H]12 |
C26H41NO7 | CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H]([C@H](OC)[C@H]23)[C@@H]14 |
C59H80O7 | C[C@H](CCCC1=CC=CC=C1)CC[C@H](O)[C@]12[C@H](O)CC[C@@](C)(C3CCCCC3)[C@@H]1[C@H]1C[C@](C)(C#CC[C@]3(C[C@H](CC4=CC=CC=C4)CC4(CCCC4)C3)C(=O)O1)[C@]2(O)CCC1=CC(=O)OC1 |
C20H25NO3 | CCCCOC1=CC=C(C(=O)N[C@H](C)C2=CC=C(OC)C=C2)C=C1 |
C29H46O3 | CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 |
C15H20N2O3S2 | CC(C)[C@@H](O)CCCCC1=NC(C2=NC(C(=O)O)=CS2)=CS1 |
C34H53N5O5 | CC[C@@]1(CNC(=N)NC)C#C[C@H]2CCC[C@]3(CNC)C[C@H](CCN3)OC3=C(O)C=CC(=C3)C[C@@H]2[C@@H](OC(C)=O)C[C@@H](O)CC1 |
C55H106O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)C |
C19H29ClN2O3 | CC(C)=CCCC(C)=CCC[C@@](C)(Cl)[C@H](O)CC1=CNC([N+](=O)[O-])=C1 |
C17H14O7 | COC1=CC(O)=C2C(C=O)=C(C3=CC=C(O)C(O)=C3OC)OC2=C1 |
C23H39NO4 | CC1=CC[C@@H]2[C@]3(C)C[C@H](O)[C@@H](O)C(C)(C)[C@H]3CC[C@@]2(C)[C@H]1CC[C@H](N)C(=O)O |
C27H41N2O2 | CCCCCCC[N@+]12[C@H](O)[C@@H](CC)[C@H]3C[C@H]1[C@@H]1N(C)C4=CC=CC=C4[C@]14C[C@H]2[C@H]3[C@@H]4O |
C15H20O4 | C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)CCC(=O)[C@@]21C |
C22H24ClNO6 | COC(=O)N1CCC2=C(Cl)C(OC)=C(OC)C3=C2[C@H]1CC1=CC(OC)=C(OC)C=C13 |
C12H16O6 | C[C@H](O)[C@H]1OC(=O)[C@H]2[C@H]3CC(=O)O[C@@H](C)[C@H]3O[C@@H]12 |
C26H26O12 | C/C=C/C(=O)OC[C@H]1O[C@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(OC)=C4)OC3=C2)[C@H](O)[C@H](O)[C@H]1O |
C40H60O11 | COC[C@@H]1C[C@]2(C)CC=C[C@@]3(C4=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC[C@@]13C(=O)O)[C@@H]2O |
C25H23N3O4 | COC1=CC=C(CNC(=O)[C@H](CC2=CC=CC=C2)N2C(=O)NC3=CC=CC=C3C2=O)C=C1 |
C25H44 | CC1(C)CCC[C@]2(C)[C@@H]1CC[C@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]12C |
C11H16O2 | C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)O)C2 |
C37H66O7 | CCCCCCCCCC[C@@H](O)[C@@H]1CC[C@H]([C@@H]2CC[C@H]([C@@H](O)CCCCCCCCCC[C@H](O)CC3=C[C@@H](C)OC3=O)O2)O1 |
C62H111N11O12 | C/C=C/C[C@@H](C)[C@@H](O)C1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C |
C16H19NO4 | CC(=O)[C@H]1[C@@H](C2=CC=CN=C2)/C(=C(/C)O)C(=O)C[C@]1(C)O |
C21H16N4O4 | COC1=CC([C@H]2C(C#N)=C(N)OC3=NNC(C4=CC=CC=C4)=C32)=CC2=C1OCO2 |
C20H19BrN2O3 | CCOC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)C1=CC=C(Br)C=C1 |
C24H30O7 | CC[C@@H](C)C(=O)O[C@H]1C2=CC3=C(C=C2O[C@@H]1C(C)(C)OC(=O)[C@@H](C)CC)OC(=O)C=C3 |
C20H24O9 | C[C@@H]1C(=O)O[C@H]2CC34[C@H]5C[C@@H](C(C)(C)C)C36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@]21O |
C17H25NO2 | CC1=CC(=O)[C@]23CCCN(C)CC/C=C\2[C@H](O)C[C@@H]3C1 |
C7H14O7 | OC[C@H](O)[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O |
C39H42O21 | COC1=CC2=C3C(=C1OC)OC(=O)C1=CC(O[C@@H]4C[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](COC(C)=O)O4)=C(OC)C(=C13)OC2=O |
C19H18N2O3 | COC1=CC=C(C(=O)N2CC[C@@]3(C2)C(=O)NC2=CC=CC=C23)C=C1 |
C30H25ClN4O4 | COC1=CC=C(N2C(=O)[C@@H]3C(CC4=CNC5=CC=CC=C45)NC4(C(=O)NC5=C4C=CC(Cl)=C5C)[C@@H]3C2=O)C=C1 |
C10H13NO3 | COC(=O)[C@@H](N)C1=CC=CC(OC)=C1 |
C24H37NO7 | CCN1[C@@H]2O[C@H]3CC[C@]2(COC)[C@H]2[C@H](OC)[C@]4(O)[C@@H]1[C@@]32[C@@H]1CC2[C@@H](OC)C[C@@]4(O)[C@H]1[C@H]2O |
C38H40O18 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(COC(=O)/C=C/C6=CC=C(O)C=C6)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)=C(OC)C(OC)=C3C2=O)C=C1O |
C21H20O11 | O=C1C=C(C2=CC=C(O[C@@H]3OC(CO)[C@@H](O)C(O)C3O)C(O)=C2)OC2=CC(O)=CC(O)=C12 |
C30H48O10 | C=CC1(C)C=C2CCC3C(C)(C)C(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)CCC3(C)C2CC1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O |
C15H22O8 | CC1=COC(O[C@@H]2OC(CO)[C@@H](O)C(O)[C@@H]2O)[C@@H]2C=C[C@@H](O)[C@H]12 |
C20H19NO5 | CC1=C(CC(=O)N(C)CC2=CC=CC=C2)C(=O)OC2=CC(O)=CC(O)=C12 |
C10H13ClN4O2 | CCCN1C(Cl)=NC2=C1C(=O)N(C)C(=O)N2C |
C21H38O8 | CC(C)[C@@H]1CC[C@@]2(C)[C@H](O)CC[C@](C)(O)[C@H]2[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C22H40O5 | CCCCCC/C=C\CCCCCC[C@H]1CC2(O)C[C@H](O)[C@H](O)CC2(O)O1 |
C23H38O | C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC/C(C)=C/CCC(C)=O |
C58H98O26 | CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@H]4[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@]12C |
C16H16N2O | NC1=CC=C(C(=O)N2CCC3=CC=CC=C3C2)C=C1 |
C47H90O6 | CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC(C)C |
C10H16O3 | CC1=C(C(=O)O)C(C)(C)CC[C@@H]1O |
C22H32N4O | CC1=C[C@@H](CN(C)CC2=CC=CN=C2)[C@H](C(C)C)C[C@H]1CC1=NN=C(C)O1 |
C20H15N3O6 | COC(=O)C1=CN(NC(=O)CN2C(=O)OC3=CC=CC=C32)C(=O)C2=CC=CC=C12 |
C35H56O7 | CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 |
C17H12Cl3NO2 | COC1=CC=C2C(=C1)C(C=O)=C(Cl)N2CC1=CC=C(Cl)C=C1Cl |
C33H41N3O6 | COC1=CC2=C(C3=CC=C(NCCCC(=O)NCC4CC5C=CC4C5)C(=O)C=C3[C@@H](NC(C)=O)CC2)C(OC)=C1OC |
C21H28N2O4 | COC1=CC2=C(C=C1OC)[C@H](C)N(C[C@H](O)CNC1=CC=C(O)C=C1)CC2 |
C31H42O11 | C/C=C(\C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)C(C)(C[C@@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12 |
C20H28O4 | C[C@H]1C[C@@H](O)[C@]2(C)C(C(=O)O)=CCC[C@H]2[C@]1(C)CCC1=COC=C1 |
C20H26O5 | C/C=C(/C)C(=O)O[C@@H]1C2=C(OC=C2C)C(=O)[C@@H]2[C@@H](O)CC[C@H](C)[C@@]12C |
C32H38O9 | CC(C)[C@@H]1C=CC[C@@]2(C1)O[C@H]1CC(=O)OC[C@@]13[C@@H]2C(=O)[C@@H](O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@@]312 |
C25H20O7 | COC1=CC(C(=O)OC2=CC=C3C=C(C4=CC=CC=C4)C(=O)OC3=C2)=CC(OC)=C1OC |
C16H12O6 | COC1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O)=C2C1=O |
C49H94O6 | CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCC(C)CC |
C21H20N2O | C[C@@H](CCC1=CC=CO1)NC1=C2C=CC=CC2=NC2=CC=CC=C12 |
C20H30O4 | CC1=CCC[C@]2(C)O[C@@H]3C[C@@H](C)[C@](C)(CC1)C1=C3[C@](O)(OC1)[C@H]2O |
C53H87N5O22 | CCCCCCCCCCCC[C@H](CC(=O)O[C@H]1CN(C)[C@@H]([C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@H](N3C=CC(=O)NC3=O)[C@H](O)[C@@H]2O)C(=O)N(C)[C@@H]1C(=O)OC)OC(=O)C[C@H](C)CC(=O)O[C@H]1O[C@H](C)[C@H](OC)[C@H](OC)[C@@H]1OC |
C25H23ClN4O6 | CC1=C(Cl)C=CC2=C1NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(CC3=CC=C4OCOC4=C3)C(=O)[C@H]21 |
C67H122O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
C37H37N3O7 | O=C(NC1=CC=C(OC2=CC=CC=C2)C=C1)[C@H]1[C@H]2C=C[C@@]3(O2)[C@H]1C(=O)N(C[C@@H]1COC2=CC=CC=C2O1)[C@@H]3C(=O)NC1CCCCC1 |
C26H44O7 | CC1(C)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](C)(O)C3 |
C24H34O7 | C=C1[C@@H]2CC[C@H]3[C@@]45COC(O)([C@@H](OC(C)=O)[C@@H]4C(C)(C)CC[C@H]5O)[C@]3(C2)[C@H]1OC(C)=O |
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