formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C15H16O7 | COC1=CC(O)=C2C(=O)OC3=C(C2=C1)[C@@](C)(O)C[C@@H](O)[C@@H]3O |
C11H18N2O3 | CC(C)C[C@@H]1NC(=O)[C@@]2(O)CCCN2C1=O |
C21H25NOS2 | CC1(C)CC(=O)C2=C(C1)N1CCC3=CC=CC=C3[C@@H]1CC21SCCS1 |
C26H27N5O4 | CC(C)[C@@H]1N[C@H]2N(C1=O)C1=CC=CC=C1[C@@]2(O)C[C@@H]1C(=O)N[C@@H](C)C2=NC3=CC=CC=C3C(=O)N21 |
C20H34O2 | C=C[C@@](C)(O)CC[C@@H]1C(=C)C[C@H](O)[C@H]2C(C)(C)CCC[C@]12C |
C14H28O2 | CC(C)CCC[C@H](C)CCC[C@@H](C)C(=O)O |
C20H28O4 | C=C1C[C@@H](O)C=C(C)CC[C@@H]2/C(=C\CC3OC3(C)C)COC(=O)[C@@H]12 |
2C5H8O3.Ca.2H2O | CC(=O)CCC(=O)[O-].CC(=O)CCC(=O)[O-].O.O.[Ca+2] |
C15H20O2 | C=C1C(=O)O[C@H]2C[C@]3(C)CCC=C(C)[C@@H]3C[C@@H]12 |
C26H24O9 | COC1=CC=C(C2=C(OC(C)=O)C(OC(C)=O)=C3C(=C2OC)OC2=CC(OC)=C(OC)C=C23)C=C1 |
C20H19NO5 | COC1=CC=C2C3=NCCC4=C3C(=C(OC)C(OC)=C4OC)C(=O)C2=C1 |
C13H13NO5S | COC1=CC=C2C(=C1OC)C(=O)N1[C@@H]2SC[C@H]1C(=O)O |
C10H16N2 | C#C[C@H]1CN2CC[C@H]1C[C@@H]2CN |
C21H22O11 | O=C1C2=C(O)C=C(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)C=C2O[C@H](C2=CC=C(O)C=C2)[C@H]1O |
C38H44N2O6 | COC1=CC2=C(C=C1O)[C@H](CC1=CC=C(OC3=CC(C[C@@H]4C5=CC(OC)=C(OC)C=C5CCN4C)=CC=C3OC)C=C1)N(C)CC2 |
C6H16O12P2 | O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O |
C41H28O27 | O=C1O[C@H]2C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC[C@H]3O[C@@H](OC(=O)C3=CC(O)=C(O)C4=C3[C@@H]3C1=CC(=O)C(O)(O)[C@]3(O)O4)[C@@H]2OC(=O)C1=CC(O)=C(O)C(O)=C1 |
C10H14N2O4 | CC(=O)CC1(C(C)C)C(=O)NC(=O)NC1=O |
C15H22O2 | C=C1CCC[C@]2(C)C(=O)C=C(C(C)(C)O)C[C@@H]12 |
C15H18O11S | O=C(/C=C\C1=CC=C(O)C=C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS(=O)(=O)O |
C43H67N5O10 | CCCCCCCC/C=C\CCCCCC(=O)N(O)CCCC[C@@H](NC(=O)[C@@]1(C)COC(C2=CC=CC=C2O)=N1)C(=O)O[C@H](C)CC(=O)N[C@@H]1CCCCN(O)C1=O |
C29H50O | CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 |
C37H66O7 | CCCCCCCCCC[C@H](O)[C@H]1CCC([C@H]2CCC([C@H](O)CCCCCCCCCCCC(O)C3=CC(C)OC3=O)O2)O1 |
C17H19NO3 | C=C(C(=O)O[C@@H]1C[C@@H]2[C@@H]3O[C@@H]3[C@H](C1)N2C)C1=CC=CC=C1 |
C15H26O | CC1=CC2C(CC1)[C@@](C)(O)CC[C@H]2C(C)C |
C15H26O | CC1(C)C[C@H]2[C@H]1CC[C@@]1(C)CCC[C@]2(C)O1 |
C10H14O | C=C(C=O)[C@@H]1CC=C(C)CC1 |
C20H24N2S2 | CSC1=CC=C2SC3=CC=CC=C3C[C@@H](N3CCN(C)CC3)C2=C1 |
C20H34O3 | CC1(C)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@]13CC[C@H](C[C@H]12)[C@](O)(CO)C3 |
C27H32N4O6 | COC1=CC=C(CC2(CN3C[C@H]4C[C@@H](C3)C3=CC=CC(=O)N3C4)C(=O)N(C)C(=O)N(C)C2=O)C(OC)=C1 |
C17H21NO4 | COC1=CC=C2C(CN3C[C@H](C)O[C@@H](C)C3)=CC(=O)OC2=C1 |
C50H96O6 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC |
C18H19ClN2O4 | C[C@@H](NC(=O)C1CCCC1)C1=C(C(=O)O)C(C2=CC=C(Cl)C=C2)=NO1 |
C19H24N2O | CC[C@]12CCCN3CCC4=C([C@@H]31)N(C1=CC=CC=C41)[C@@H](O)C2 |
C18H37NO3 | C[C@H](O)CCCCCCCCCC[C@@H]1CC[C@H](O)[C@@H](CO)N1 |
C19H29N7O3 | CN1C(=O)C2=C(N=C(N3CCOCC3)N2CCCNC2=NCCCC2)N(C)C1=O |
C22H34O | C=C(C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C |
C15H26O | C[C@H]1CC[C@H](C(C)(C)O)CC2=C1CC[C@@H]2C |
C12H12O5S | O=C1C[C@@H]2C(=O)CS(=O)(=O)[C@@H]2[C@H](C2=CC=CO2)C1 |
C8H13NO | [2H]C([2H])([2H])N1[C@@H]2CC[C@H]1CC(=O)C2 |
C19H25N5O4 | C[C@H](NC(=O)CCCCCNC(=O)N1CCN2C1=NC1=CC=CC=C12)C(=O)O |
C10H12N2O8 | O=COC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N=C1O |
C10H9NO2 | O=C(O)CC1=CC=C2NC=CC2=C1 |
C15H22O4 | C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCO)[C@@H](O)[C@H]12 |
C6H5N3O | C1=CN(C2=NC=CO2)C=N1 |
C23H30O5 | CC(C)CC(=O)C1=C(O)C(C=O)=C2O[C@@]3(C)C=C[C@@H](C(C)C)C[C@@H]3CC2=C1O |
C22H28O6 | COC1=CC=C(/C=C/C[C@H](CO)[C@@H](O)C2=CC=C(OC)C(OC)=C2)C=C1OC |
C12H20O2 | CCCCCCC[C@@H]1CC=CC(=O)O1 |
C58H98O26 | CCCCCCC[C@H](CC(=O)O[C@H]1[C@H](O)[C@@H](OC(=O)CCC(=O)O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)CCCCC)[C@H]3O)[C@H]2OC(=O)C[C@H](CCCCC)OC(=O)CCCCC)O[C@@H]1CO)OC(=O)CCCCC |
C17H28O5 | C=C(COC(C)=O)[C@@H]1CC[C@@](C)(O)[C@H]2CC[C@@](C)(O)[C@@H]2[C@H]1O |
C21H18O3 | CC1=CC=C2OC(C3=CC(=O)OC4=C(C)C(C)=CC=C34)=C(C)C2=C1 |
C18H18O3 | O[C@H]1CC[C@H]2O[C@@H](C3=CC=C(C4=CC=CC=C4)C=C3)O[C@@H]12 |
C38H43NO9 | CC(=O)O[C@H]1C[C@@H](C2=CC(O)=C(O)C(OCCC3=CC=CN=C3)=C2)O[C@@H]([C@H]2CC#C[C@@H]3[C@@H](CO)CCC[C@@H]3OC3=C(O)C=CC(=C3)C2)C1 |
C20H34O3 | C[C@@]12CCC[C@@](O)(C1)[C@@H]1C[C@@]3(CC[C@H](CCCO)C3)[C@@H]1[C@H](O)C2 |
C15H22O10 | OC[C@H]1OC(O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O |
C18H29N7O3S | NCC=C(CCCCCN)SC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O |
C22H33NO4 | C=CCN(C)C(=O)[C@@H](C)[C@H]1CCC2=C(C)C=C(OCCOC)C(C)=C2[C@@H]1O |
C20H25N3O5S | CC(=O)NC1=CC=C(CN[C@@H]2CO[C@H](CNS(=O)(=O)C3=CC=CC=C3)[C@H]2O)C=C1 |
C31H48O6 | CC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@@H](CC[C@@H]4[C@@](C)(O)CC(=O)CC(C)C)[C@@H]3C[C@H](OC(C)=O)[C@H]2C1 |
C22H27ClN2O2 | COC1=CC=C([C@H](CNC(=O)C2=CC=C(Cl)C=C2)N2CCCCCC2)C=C1 |
C18H16N2O4 | CCOC1=CC=CC2=C1OC(=O)C(C(=O)NCC1=CC=CC=N1)=C2 |
C45H70NO8P | CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O[C@H](COC(=O)CCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN |
C17H28O2 | C=C[C@@]1(C)CC[C@@H](C(C)C)[C@@H](OC(C)=O)[C@@H]1C(=C)C |
C26H50O5 | CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCC(C)C |
C17H28O3 | CC(=O)O[C@H]1[C@H]2O[C@@]2(C)CC/C=C(\C)CC[C@H]1C(C)C |
C34H50O8 | CCC1=C(C)C(=O)C(C)=C([C@H](C)[C@H](OC(C)=O)[C@@H](C)[C@H](O)/C(C)=C/[C@@H](C)C2=C(C)C(=O)C(C)=C([C@@H](C)[C@@H](O)CC)O2)O1 |
C6H9N3O5 | NC[C@@]1(O)NC(=O)C(=O)N1CC(=O)O |
C15H17N3O | COC1=CC=C2C(=C1)C=C1C3=[NH+]CCCN3CCN12 |
C17H12O5 | COC1=CC(C=O)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2 |
C7H14N2O4S | N[C@H](CCSC[C@H](N)C(=O)O)C(=O)O |
C17H27N3O3S | CC1(C)CN(S(C)(=O)=O)C[C@@H]2CN(CC3=CC=CC=C3O)CCN21 |
C28H48O | CC(C)C(C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
C42H58N6O6 | CC(=O)O[C@H]1C[C@@H](O)CC[C@@]23C#C[C@H]4C[C@H](C#CC[C@@H]5[C@H]6C[C@@H](CN5C[C@@H]2O)C[N@@](CNC(=N)NC3)C6)C[C@H]2C[C@H](CCN2)OC2=C(O)C=CC(=C2)C[C@H]14 |
C6H6O7 | O=C(O)C[C@@]1(C(=O)O)O[C@H]1C(=O)O |
C16H28O3 | CC1(C)[C@@H](O)C[C@H](O)[C@]2(C)[C@H]3CCO[C@]3(C)CC[C@@H]12 |
C10H13NO2 | CC1=CC=CC=C1[C@@H](O)CC(N)=O |
C18H30N4O4 | CN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)NC1=CC=CC=C1 |
C21H15N5O6S | O=C1[C@@H](/N=N/C2=CC=C(S(=O)(=O)O)C=C2)C(C2=CC=C([N+](=O)[O-])C=C2)=NN1C1=CC=CC=C1 |
C29H51NO5 | CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@H](O)CC[C@@]1(O)CCC[C@H]1CC1=CC=CN1 |
C6H8O4 | O[C@@H]1[C@H]2O[C@H]3[C@@H]1OC[C@H]3O2 |
C28H26N6O4 | CC(=O)C1=CC=C(NC(=O)N2C[C@@H]3C[C@H](C2)C2=CC=C(NC(=O)NC4=CC=CC(C#N)=C4)C(=O)N2C3)C=C1 |
C6H10O5 | C[C@H](O[C@H](C)C(=O)O)C(=O)O |
C18H30N4O | CC(C)(C)C1=NNC(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)=C1 |
C45H70O19 | C[C@@H]1CC[C@]2(OC1)O[C@H]1C[C@@H]3C4=CC[C@@]5(O)C[C@@H](O[C@H]6O[C@@H](CO)[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](C)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H]6O)[C@H](O)C[C@@]5(C)C4=CC[C@]3(C)[C@H]1[C@@H]2C |
C84H85NO4S2 | COC1=CC2=C3C4=C1OC[C@@H]1C5CC6=CC(=CC=C6)CC6=CC(=CC=C6)CC6=CC(=CC=C6)[C@H]6CC7=CC=C(C=C7CSSCCCOC7=C(O)C=C(C4=C7)[C@H]4C=CC[N@@+](C)(CC2)[C@H]34)C[C@H]2[C@@H]3[C@@H]4CCC[C@@]3(C3=CC=C(C=C3)C[C@@H]1CC56)C1=CC=CC=C1[C@@H]2CC4 |
C28H27N3O7 | COC1=C2OCOC2=CC2=C1[C@H](C#CCOC1=CC=C(C=C3C(=O)N(C)C(=O)N(C)C3=O)C=C1)N(C)CC2 |
C15H18O2 | COC1=CC=C2C(C(C)C)=CC(O)=C(C)C2=C1 |
C57H62O31 | C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](OC3=CC4=C(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)O[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/C1=CC=C(O[C@H]2O[C@@H](COC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)C=C1 |
C8H10O3 | COC1=CC(C)=CC(O)=C1O |
C22H25N3O3 | CC1=CC=C(NC(=O)CCC(=O)N2C[C@@H]3C[C@@H](C2)C2=CC=CC(=O)N2C3)C=C1 |
C21H23NO4 | C/C=C/C1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@@]3(C)C(=O)C2=CN1 |
C25H33NO4 | COC1=CC=C2C[C@H]3N(C)CC[C@]45C2=C1O[C@@H]4[C@@]1(OC)C=C[C@@]35C[C@@]1(C)C(C)(C)O |
C40H47N7O11 | CNC(=N)N[C@@H](CCO)C1=C(CCC2=CC=C(N)N=C2)C=C2C(=O)C3=CC(OC)=CC(O[C@@H]4O[C@H](CO)[C@](O)(CCC5=CC=NC(N)=C5)[C@H](O)[C@H]4O)=C3C(=O)C2=C1O |
C55H92N6O13 | CC[C@@H]1CCC[C@@H](O)[C@@H](C)C(=O)O[C@H](C)[C@@H](C)C/C=C(\C)C(=O)CC(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](COC)C(=O)N2CCC[C@H]2C(=O)N(C)[C@](C(C)C)([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O1 |
C27H36O6 | CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CCC4=C([C@H]5CCC(=O)O5)C(=O)CC[C@@]4(C)[C@]2(C)CC[C@@H]13 |
C25H34O6 | CCCCCCCCCC(=O)O[C@@H]1C2=C(C=O)[C@@]34C[C@]3(CC2=CC1(C)C)C(=O)O[C@H]4O |
C22H21NO9 | COC1=C2OCOC2=CC2=C1[C@](O)(C(=O)C1=CC=C3OCOC3=C1C(=O)O)[N+](C)(C)CC2 |
C19H18O5 | COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=CC=C(O)C=C1O2 |
C23H22O13 | CC(=O)O[C@@H]1[C@H](OC2=C(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)O[C@@H](C)[C@H](O)[C@H]1O |
C63H106O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC |
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