formula
stringlengths 2
25
| smiles
stringlengths 4
483
|
|---|---|
C57H100O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC |
C23H42O9 | C/C(=C\CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](C)[C@H]2C)[C@@H](O)[C@H](O)[C@H]1O)CCCC(C)(C)O |
C20H26O7 | C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/CO)CC(C)=CCC[C@@]1(CO)O[C@H]21 |
C5H7N | CC(C)=CC#N |
C7H13NO2 | O=C(O)[C@@H]1CCCCCN1 |
C39H46N2O8 | COC1=CC2=C(C=C1O)[C@@H](CC1=CC(OC)=C(OC)C=C1OC1=CC(C[C@H]3C4=CC(O)=C(OC)C=C4CCN3C)=CC=C1OC)N(C)CC2 |
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(CO3)[C@]1(C)[C@@H]2OC(C)=O |
C36H40O8 | CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)C3=CC=CC=C3)[C@@H]1/C=C(/C)[C@H](OC(=O)C1=CC=CC=C1)CC(=O)C(C)(C)C=C[C@H](C)C2=O |
C65H112O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC |
C12H18N4O2 | CCCCCCN1C=NC2=C1C(=O)NC(=O)N2C |
C16H26O4 | CCCCCC[C@H](O)[C@@H]1CCC2=C(O1)[C@@H](O)CCC2=O |
C15H20O8 | OC/C=C/C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=C1 |
C53H86O24 | C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3C=CC3=C5C[C@](C)(C(=O)OC[C@H](O)[C@H](O)[C@H](O)CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(CO)[C@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O |
C20H17N3O | O=C(NN1C2=CC=CC=C2CCC2=CC=CC=C21)C1=CC=NC=C1 |
C16H14O7 | COC1=C(O)C=C2O[C@@H](C3=CC=C(O)C=C3)[C@@H](O)C(=O)C2=C1O |
C15H20O4 | CC1=C2[C@@H](O)[C@@]3(C)C(=CCC[C@@H]3C)C[C@@]2(O)OC1=O |
C20H14N4S | CC1=CC=C([C@@H]2C(C#N)=C(N)N3C(=C2C#N)SC2=CC=CC=C23)C=C1 |
C18H15NO2 | O=C(CC1=CC=CC=C1)C(=O)CC1=CNC2=CC=CC=C12 |
C46H88O6 | CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C |
C8H14O7 | CCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O |
C42H52O20 | COC1=C2C(=C(O)C3=C4OC5(OC6CC(O)C(O)(C(C)=O)C(C)O6)[C@H]6O[C@@](C(OC)OC)(OC6C4=C(C)C=C13)C51CO1)C(=O)C(O)CC2OC1CC(C)(O)C(OC(C)=O)C(C)O1 |
C16H20O10 | COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]2C(=O)C=C[C@@H]12 |
C21H22N2O4 | C/C=C1/CN2[C@H]3OC4C[C@@]56C7=CC=CC=C7N[C@]5(O4)[C@@H]2C[C@@H]1[C@@]36C(=O)OC |
C17H17NO3 | O=C1CC2(C(=O)CCCC2=O)[C@@H]2C3=CC=CC=C3CCN12 |
C28H32O16 | COC1=CC(C2=C(O[C@H]3O[C@@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O |
C22H27ClN2O4 | CC1=C(CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)C(=O)OC2=CC(O)=C(Cl)C=C12 |
C39H69O8P | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COP(=O)(O)O |
C22H29NO | CC1(C)C(=O)CC[C@]2(C)[C@@H]3C[C@@H]4NC5=CC=CC=C5[C@@H]4[C@H]3CC[C@@H]12 |
C30H36O6 | CC(C)=CCC/C(C)=C/CC1=CC([C@@H]2CC(=O)C3=C(C=C(O)C(CC=C(C)C)=C3O)O2)=CC(O)=C1O |
C28H36O4 | C=C1C(=O)O[C@@H]2C[C@H]([C@H]3CC[C@H]4[C@@H]5CC=C6CC=CC(=O)[C@]6(C)[C@H]5CC[C@]34C)O[C@@]1(C)C2 |
C9H15N3O6 | NC(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
C17H24O2 | C/C1=C\[C@H]2O/C(=C\C=O)[C@H](C)[C@H]2CC/C(C)=C/CC1 |
C30H31N7O4 | COC1=C2OCOC2=CC2=C1[C@@H](C1=NN=NN1C1=CC=CC(C(=O)N3CCN(C4=CC=CC=C4)CC3)=C1)N(C)CC2 |
C50H68N10O13 | C=C1NC(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)NC1=O |
C14H26N4O3 | CC(C)C[C@@H](NC(=O)C1CCNCC1)C(=O)NCC(N)=O |
C21H21N5O3 | O=C(C[C@@H]1NC(=O)N(CCC2=CNC3=CC=CC=C23)C1=O)NCC1=CC=CC=N1 |
C69H128O6 | CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC |
C42H69N5O10 | C#CCCC[C@@H]1OC(=O)C([C@@H](C)O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)C1(C)C |
C64H124O6 | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCC(C)C |
C23H18N2O4 | CCOC1=CC=CC=C1C1=CC(=O)C2=CC=C(NC(=O)C3=CC=NC=C3)C=C2O1 |
C13H10O | CC1=CC=C2OC3=CC=CC=C3C2=C1 |
C17H18O9 | CC(=O)OC[C@H]1O[C@@H](OC2=CC=C3C=CC(=O)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O |
C15H20O4 | CC1=CC[C@@H]2[C@@H]3C(=C(CO)C(=O)O[C@H]13)[C@H](O)C[C@H]2C |
C36H58O11 | 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)C[C@@H](O)[C@H](O)[C@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1 |
C13H18O4 | CCCCC(=O)C1=C(O)C(C)(C)C(O)=CC1=O |
C29H40O10 | C[C@H]1O[C@H]2O[C@@H]3C[C@@H]4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C=O)C[C@H]3O[C@@]2(O)[C@H](O)[C@@H]1O |
C45H65N3O4 | C=C1C[C@@]2(CC[C@H]([C@@H]3CC[C@H]4CC[C@H](O)C[C@]4(O)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)[C@@H]1CC[C@H](CNC(=N)NCCC2=CC=CC3=COC=C23)C1 |
C7H14O4 | CO[C@@H]1C[C@H](O)O[C@H](C)[C@H]1O |
C19H22N2O5 | CCC(=O)[C@]12O[C@H]1[C@@H]1OC[C@H]2[C@@H](N)C[C@@]12C(=O)N(OC)C1=CC=CC=C12 |
C28H34O15 | COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O |
C19H31N3O2 | CC(C)(C)C1=NC=CC(C[C@@H]2[C@@H](CO)[C@H](O)C[C@H]2NC2CCC2)=N1 |
C58H98O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCC |
C38H57NO7 | CNC1=CC=CC=C1C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H]4C[C@H]([C@H](O)C(C)(C)O)O[C@@H]4O)[C@]3(C)[C@H](O)C[C@H]2C1(C)C |
C21H25N7O4S | CN1C=C(C2=CC=C3OC[C@@H]4CN(S(=O)(=O)C5=CN(C)N=C5)CCN4CC(=O)NC3=C2)C=N1 |
C9H10O | CCCC#CC#CC(C)=O |
C19H22BrN3O3 | O=C1NC2=CC=C(Br)C=C2C(=O)N2CCN(C(=O)C3CCCCC3)C[C@H]12 |
C27H30N2O2 | CC1=CC=C2NC(=O)CN(C(=O)C34CC5CC(CC(C5)C3)C4)[C@H](C3=CC=CC=C3)C2=C1 |
C43H82O6 | CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC |
C42H74NO10P | CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O |
C16H26N4O6 | COC(=O)[C@@H](C)NC(=O)[C@H]1CN(C(C)=O)CCN1C(=O)N1CCOCC1 |
C20H28O5 | C/C=C(\C)C(=O)O[C@H]1C2=C(C)C(=O)O[C@@H]2C[C@]2(O)CCC[C@@H](C)[C@]12C |
C19H16O7 | COC1=C(O)C=CC2=C1OC1=C3C(=CC(O)=C1C2=O)OC(=O)CC3(C)C |
C20H30O4 | C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC1OC(O)C=C1C(=O)O |
C19H16O8 | C=C1OC2=C(CO)C(O)=C(C(=O)O)C(C)=C2OC2=C(C=O)C(O)=CC(C)=C12 |
C13H15N3O3 | COC(=O)C1=CC=C2C(=C1)N=C1COC[C@H](CN)N12 |
C10H12N5O4.3H2O.3O.2W | NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[W](=O)(O)O[W](=O)(O)O)[C@@H](O)[C@H]1O |
C16H18N2O2 | CC(=O)[C@@H]1[C@@H](C2=CC=CC=C2)CC(=O)N(C)[C@@]1(C)C#N |
C17H29NO4 | CC/C=C\C[C@H]1[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)CC[C@@H]1O |
C20H32N2O2 | C[C@]12CC[C@@H]3[C@@H](CCC4=C[C@H](NC(N)=O)CC[C@@]43C)[C@H]1CC[C@@H]2O |
C15H18O | C=C1CC=C[C@]2(C)CC3=C(C[C@H]12)C(C)=CO3 |
C24H35N3O2S2 | C[C@]12CCSSC[C@H](N=C(N)N)CCCC3=C4C[C@H]1C[C@H](CO)[C@H]1CC=C[C@@H](C3=O)[C@@]412 |
C21H22O11 | O=C(/C=C/C1=CC=C(O)C(O)=C1)C1=CC=C(OC2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(O)=C1O |
C33H45BrO8 | CO[C@@H](CC[C@H](C)[C@H]1OC2=C(C(=CC(=O)O[C@@H]3CC(=O)O[C@@H]3C)[C@H](C)CC2(C)C)[C@H](OC)[C@@H]1C)C1=CC(O)=CC=C1Br |
C17H23NO8 | C[C@H](O)C(O)(C(=O)OCC1=CC=CC=C1NC(=O)CCC(=O)O)[C@H](C)O |
C30H40O15 | COC1=CC([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3C2=CC(OC)=C(OC)C(OC)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)C(OC)=C1OC |
C19H18O3 | CC1=C2OC(C)(C)CCC2=CC2=C1OC(=O)C1=CC=CC=C12 |
C17H20O8 | C=C(/C=C/C1=CC=C(O)C(O)=C1)O[C@@H]1C[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O |
C44H68O13S | C=C1[C@@H](O)[C@@H]2O[C@]3(CC[C@H](/C=C/[C@@H](C)[C@@H]4C[C@@]5(C)S[C@H]5[C@@]5(OC(C[C@@](C)(O)C(=O)O)CC[C@H]5O)O4)O3)CC[C@H]2O[C@@H]1[C@@H](O)C[C@H](C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C |
C24H32N2O5 | COC1=CC=C([C@H](CNC(=O)C2=CC(OC)=C(OC)C(OC)=C2)N2CCCCC2)C=C1 |
C29H30O8 | COC(=O)C1=CC=C([C@H]2CC(=O)OC3=CC4=C(C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)C(O)=C32)C=C1 |
C24H25NO6 | CC1=C(CC2=CC=CC=C2)C(=O)OC2=C(C)C(O[C@@H](C)C(=O)N[C@@H](C)C(=O)O)=CC=C12 |
C36H64O17 | CCC[C@@H](O)CC(=O)O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](O)CCCCCCCCCCCCCC(=O)O)O[C@@H]2COC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O |
C12H20 | C[C@H]1CCC[C@@]2(C)CCC=C[C@H]12 |
C23H24O12 | COC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)C=C1 |
C72H114O27 | COC1=C[C@H](C)O[C@@H](O[C@@H]2CC[C@]3(C)C(=CC[C@@H]4[C@H]5CC[C@](O)([C@@H](C)O[C@@H]6C[C@H]7OC[C@@]8(C[C@H](OC)[C@@H](O[C@@H]9C[C@@H](OC)[C@@H](O[C@H]%10C[C@H](OC)[C@H](O[C@H]%11C[C@@H](OC)[C@H](O[C@H]%12O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]%12OC(C)=O)[C@@H](C)O%11)[C@H](C)O%10)[C@@H](C)O9)[C@H](C)O8)OO[C@@H]7[C@@H](C)O6)[C@@]5(C)CC[C@H]43)C2)C1=O |
C18H16N2O | COC1=CC=CC2=C1C1=C(C)C3=CN=CC=C3C(C)=C1N2 |
C32H38O19 | CC1O[C@@H](OC2=CC=C(C3=C(O[C@@H]4OC(C)[C@H](O)C(O)[C@@H]4O[C@@H]4OC[C@@H](O)C(O)[C@H]4O)C(=O)C4=C(O)C=C(O)C=C4O3)C=C2O)[C@@H](O)C(O)[C@H]1O |
C18H28O4 | CCCCC[C@H](CC(=O)CCC1=CC=C(O)C(OC)=C1)OC |
C63H122O5 | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC |
C60H116O6 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC |
C20H22N4O2 | COC1=CC=C(C2=NC(CCNC(=O)CC3=CC=CC(C)=C3)=NN2)C=C1 |
C26H27N3O5 | CC(=O)OC1=CC=C2OC(=O)C3=C(CCCN3C(=O)CN3CCN(C4=CC=CC=C4)CC3)C2=C1 |
C21H41NO6 | CCCCCCC(O)CCCCCC/C=C/C[C@@H](O)[C@H](O)C(N)(CO)C(=O)O |
C29H48O2 | C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4[C@@](C)(O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
C36H42O24 | C[C@@H]1O[C@@H](O[C@@H]2[C@H](OC3=CC4=C(O)C=C(O[C@@H]5O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@H](O)[C@@H]5O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O |
C21H40 | CCCCCCC#CCCCCCCCCCCCCC |
C46H52N2O8 | CC1=CC2=C(/C(=C/N[C@H](C)CCC3=CC=CO3)C(=O)C(O)=C2C(C)C)C(O)=C1C1=C(C)C=C2C(C(C)C)=C(O)C(=O)/C(=C\N[C@H](C)CCC3=CC=CO3)C2=C1O |
C20H28O2 | C=C1CCC=C(C)CC[C@@H]2[C@@H](/C=C/C=C(C)C)C(=O)OC[C@@H]12 |
C19H20O7 | COC1=CC(C[C@@H]2COC3=CC(OC)=C(O)C(OC)=C3C2=O)=CC=C1O |
C22H38O | CCC[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C |