formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C3H7NO3 | O=[N+]([O-])CCCO |
C13H10O4 | COCC1=C2OC=CC2=CC2=C1OC(=O)C=C2 |
C29H48N2 | CC(C)[C@H]1CCN/C1=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C |
C22H28ClN3O | O=C(NC1=CC=CC(Cl)=C1)N1CCCC2=C[C@@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21 |
C15H22N2O2 | O=C1C=CC[C@@H]2[C@H]3CCC[N@+]4([O-])CCC[C@@H](CN12)[C@@H]34 |
C51H70N10O12 | C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@@H](O)CC2=CC=CC=C2)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C |
C19H22N2O | C=C[C@H]1C[N@]2CC[C@H]1C[C@@H]2[C@H](O)C1=CC=NC2=CC=CC=C12 |
C12H10O6 | O=C1C2=CC=CC=C2C(=O)[C@@]2(O)OCCO[C@@]12O |
C10H10N2O4 | COC(=O)N1C(=O)C[C@@H]2CC=C(C#N)O[C@@H]21 |
C25H31N5O3 | COC1=CC=C(OCC(=O)N2CCC[C@@]3(C2)NC2=CC=CN=C2NC3=NC2CCCC2)C=C1 |
C17H22N2O | C=CC(C)(C)C1=C(CCNC(C)=O)C2=CC=CC=C2N1 |
C15H22O | CC1=CC[C@]2(CC1)C(=C(C)C)C(=O)C[C@H]2C |
C32H38O12 | COC1=CC([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3C2=CC(OC)=C(O[C@@H](CO)[C@@H](O)C3=CC=CC(O)=C3OC)C(OC)=C2)=CC(OC)=C1O |
C21H19BrO6 | CCOC(=O)COC1=CC2=C(C=C1Br)OC(C1=CC=CC=C1)=C2C(=O)OCC |
C24H29Cl3N2O2 | O=C(CC1=CC=CC2=CC=CC=C12)NC(OC[C@@H]1CCCN2CCCC[C@H]12)C(Cl)(Cl)Cl |
C15H12O5 | COC1=CC2=C(OC3=C2C(=O)C=C(C)C3=O)C(C)=C1O |
C30H29NO3 | CCOC1=CC=CC=C1N1C(=O)[C@@H]2[C@H]3C4=CC=CC=C4[C@H](C4=CC([C@H](C)CC)=CC=C43)[C@H]2C1=O |
C67H130O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC |
C32H40O17 | CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@@H]1OC(=O)/C=C/C1=CC=C(O)C=C1 |
C42H74O5 | CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)CC[C@@H]12 |
C20H24O6 | COC1=CC([C@@H]2C[C@@H](O)C[C@@H]([C@H](O)CC3=CC=C(O)C=C3)O2)=CC=C1O |
C26H31N7O4 | CCN1CCN(C(=O)C2=CC=CC=C2N2N=NN=C2[C@H]2C3=C(OC)C4=C(C=C3CCN2C)OCO4)CC1 |
C20H19N5O2 | O=C(CCN1N=NC2=CC=CC=C2C1=O)NCCC1=CNC2=CC=CC=C12 |
C22H24Br2N10O2 | N=C1NC=C([C@H](CCNC(=O)C2=CC(Br)=CN2)C2=C(C=CCNC(=O)C3=CC(Br)=CN3)NC(=N)N2)N1 |
C21H34O9 | C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@H]2[C@H](CO)CC[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O |
C7H14O5 | CO[C@@H]1[C@H](O)[C@@H](O)[C@H](CO)[C@@H]1O |
C19H26O10 | C=CC1=CC=C(O[C@@H]2O[C@H](CO[C@H]3OC[C@@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1 |
C16H26O3 | CO[C@H]1CC[C@]2(C)O[C@H]2CC(C)(C)/C=C/C(=O)[C@H]1C |
C17H14O8 | COC1=C(O)C=C(C2=CC(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1O |
C8H7Cl2NO2 | N[C@@H](C(=O)O)C1=CC=CC(Cl)=C1Cl |
C46H44N6O15 | CO[C@@H](C(=O)O)[C@H](NC(=O)C1=CC=C(NC(=O)C2=CC=C([N+](=O)[O-])C=C2)C=C1)C(=O)NC1=CC=C(C(=O)NC2=CC=C(C(=O)NC3=CC=C(C(=O)O)C=C3OC(C)C)C(O)=C2OC(C)C)C=C1 |
C32H21NO6 | O=C1[C@@H]2[C@@H](C3=CC=CC=C3)OC3(C(=O)C4=CC=CC=C4C3=O)[C@@H]2C(=O)N1C1=CC=C(OC2=CC=CC=C2)C=C1 |
C25H40O6 | C[C@H](C(=O)O)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]([C@](C)(O)CO)[C@@]4(CCC(=O)O4)C[C@H]3CC[C@]12C |
C59H110O6 | CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC |
C16H24N2O | C[C@@H]1C[C@@H]2CC3=C(CCC(O)=N3)[C@@]3(C1)NCCC[C@H]23 |
C5H4O2 | O=C1C=CC=CO1 |
C16H30O10 | CC[C@H](C)CO[C@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
C18H19N3O4 | O=C(O)CCCN1CC(=O)N2CC3=C(C[C@H]2C1=O)C1=CC=CC=C1N3 |
C28H35NO5 | CC1=C[C@@H]2/C=C\C[C@H](C)C(O)[C@H](C)/C=C\C(=O)O[C@]23C(=O)N[C@@H](CC2=CC=C(O)C=C2)[C@@H]3[C@@H]1C |
C20H18O6 | CC(C)(O)[C@@H]1OC2=CC=C(C3=COC4=CC(O)=CC=C4C3=O)C=C2[C@H]1O |
C21H18O6 | CC1=C[C@H](C/C(C)=C\COC2=C3OC=CC3=CC3=C2OC(=O)C=C3)OC1=O |
C54H88O26S.Na | CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)C7=C[C@H](O)[C@]89C(=O)O[C@@](C)(CCCC(C)C)[C@@]8(O)CC[C@@]9(C)[C@@H]7CCC6C5(C)C)OC[C@@H](OS(=O)(=O)[O-])[C@@H]4O)O[C@@H]3C)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@H]1O.[Na+] |
C42H74O15 | CC[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO |
C23H25N3O4S | COC1=CC(SC)=CC=C1C(=O)N[C@H]1CCN2C(=O)N(C3=CC=C(C)C=C3)C(=O)[C@@H]2C1 |
C12H18O4 | CC1=C([C@H](O)[C@@H](C)CC(C)C)C(=O)OC1=O |
C19H30O2 | C=CC(=C)CC[C@H]1[C@H](O)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C=O |
C48H92O6 | CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC(C)C |
C19H30O3 | C[C@]12CCCC[C@@H]1[C@@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)C(=O)CC[C@@H]12 |
C16H32O2 | CCC[C@H](C)CCCCCCC[C@@H](C)C(=O)OC |
C23H33N3O8 | COCC(=O)N[C@H]1CCN(C(=O)COC)[C@H](C(=O)N[C@@H](CC2=CC=C(OC)C=C2)C(=O)OC)C1 |
C45H66O10 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC |
C13H24O4 | COC(=O)CCCCCCCCCC(=O)OC |
C29H42O6 | CC(=O)OCC1=CC(=O)O[C@@H]1C/C=C(/CC/C=C(\C)CCC1=C(C)CCCC1(C)C)COC(C)=O |
C63H122O6 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC(C)C |
C29H46O5 | C=C(/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@@H]1[C@@]3(C)C[C@H](O)[C@H](O)[C@@H](C)[C@@H]3CC(=O)[C@@]21O)C(C)C |
C29H24O8 | OC1=CC=C([C@H]2OC3=C4C[C@H](O)[C@@H](C5=CC=C(O)C=C5)OC4=CC(O)=C3[C@@H]2C2=CC(O)=CC(O)=C2)C=C1 |
C41H58N6O6 | CC[C@H](C)[C@@H]1/N=C(\O)[C@@H](CC(C)C)/N=C(\O)[C@H](CC2=CC=CC=C2)/N=C(\O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)/N=C(/O)[C@H](CC(C)C)/N=C/1O |
C83H156O17P2 | CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC |
C26H40O5 | CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2[C@H](OC(C)=O)C[C@@]2(C)[C@H]3C[C@@H](C)[C@@H]2C(C)=O)C1 |
C7H8BrNO2 | C=C[C@]1(O)CC(N)=C(Br)C1=O |
C18H15NO3 | O=C1CC[C@@H](C2=CNC3=CC=CC=C23)C2=C(O)C=CC(O)=C12 |
C29H26Br6N4O11 | O=C(NC[C@@H](O)COC1=C(Br)C=C([C@@H](O)CNC(=O)C2=NO[C@]3(C=C(Br)C(=O)[C@@H](Br)[C@@H]3O)C2)C=C1Br)C1=NO[C@]2(C=C(Br)C(=O)[C@@H](Br)[C@@H]2O)C1 |
C19H28O11 | CCO[C@@H]1C=C(CO)[C@@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)OC)[C@@H]21 |
C24H30O6 | C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C=O)[C@@]1(O)C[C@H](O)[C@H]2C1=COC(=O)C=C1 |
C23H15ClO4 | CC1=C(C2=CC=C(Cl)C=C2)C(=O)C2=CC=C(OC(=O)C3=CC=CC=C3)C=C2O1 |
C29H42O5 | C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1C[C@@H]3O)[C@H](C)C(=O)O |
C20H25N3OS2 | O=C(NC1=CC=CN=C1SC[C@@H]1CCCN2CCCC[C@H]12)C1=CC=CS1 |
C19H32NO3 | CC[N+](C)(C)C[C@@H]1C(=O)O[C@@]23[C@@H](CC[C@@]4(C)O[C@@H]24)[C@H](C)CC[C@@H]13 |
C49H94O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C |
C20H18O5 | CCC(=O)OC1=CC=C2C(=O)C(C3=CC=C(OC)C=C3)=C(C)OC2=C1 |
C16H23N3O4 | CCNC(=O)NC1=CC=C([C@@H](O)[C@H]2COCC(=O)N2CC)C=C1 |
C21H32ClNO5 | CCCCCCCCCC=CC(=O)N[C@H]1C[C@@]2(O)C(=O)C=C[C@@H](Cl)[C@@H]2O[C@H]1O |
C19H36O2 | CCCCCCCCCCCCCC(=O)CC(=O)CCC |
C47H90O6 | CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC |
C20H23N5O2 | CN(C)C1=CC=C(CN2C[C@H](O)C[C@H]2C2=NC(C3=CC=CN=C3)=NO2)C=C1 |
C41H47NO19 | CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)C1=CC=CN=C1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)C1=COC=C1)[C@@H]2OC(C)=O)C4(C)O |
C25H28O5 | COC1=C(CC=C(C)C)C(O)=C2C(=O)C3=CC=CC(OC)=C3OC2=C1CC=C(C)C |
C15H24O4 | CC(C)=C1C[C@@H](O)[C@@](C)(O)CC[C@H](O)/C(C)=C\C1=O |
C30H46O10 | CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@H]4[C@@H]3[C@H](O)C[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@H](CO)[C@H]1O |
C23H28O8 | COC(=O)[C@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]1(C)CC[C@@H]1C(=O)O[C@H](C3=COC=C3)C[C@]21C |
C17H22O5 | C/C=C(/COC(C)=O)C(=O)O[C@@H]1C=C(C=O)C(C)(C)C=C1C |
C12H12ClN3 | CN1CCC2=C1[NH+]=C1C=CC(Cl)=CC1=C2N |
C19H20O5 | COCC1=C(OC)C=C(OC)C2=C1O[C@H](C1=CC=CC=C1)CC2=O |
C55H106O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC(C)C |
C21H18O6 | CCC1=CC2=C(C=C(O)C3=C2OC(C2=CC=C(OC)C=C2)=C(OC)C3=O)O1 |
C63H122O6 | CC(C)CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C |
C23H19NO4 | CCC1=CC=C2OC(=O)C=C(C3=C(NC(=O)C4CC4)C4=CC=CC=C4O3)C2=C1 |
C11H15NO | CCC(=O)NCCC1=CC=CC=C1 |
C28H48N2O2 | CC(C)=CC(=O)N[C@@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]34)[C@@]2(C)C[C@H]1O |
C21H18BrN3O2 | COC1=CC=CC2=C1C=C(C(=O)N1CCC3=C(C1)C1=CC=CC(Br)=C1N3)N2 |
C18H31NO2 | CC[C@@]1(C)C[C@](CCNCC2=CC=CO2)(C(C)C)CCO1 |
C25H40O12 | CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](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](O)[C@@H](O)[C@H]1O |
C12H16O4 | CO[C@H](C)C1=CC=C([C@]2(C)CCC(=O)O2)O1 |
C35H41NO6 | C[C@H](O)CCCCC/C=C/C(=O)CCC1=CC=C(O)C(OCCC2=CC=C(O)C=C2C2=CC3=CCN=C3C(CO)=C2)=C1 |
C19H19BrN2O4S | COC1=CC=C2C(=C1)[C@]1(CCN(S(=O)(=O)C3=CC=C(Br)C=C3)C1)C(=O)N2C |
C27H34O2 | CC[C@]1(/C=C(C)/C=C/C2=CC=CC=C2)C=C(C)[C@H]2[C@H](C)C=C(C)[C@@H]2[C@@]1(C)C(=O)O |
C21H26N2O2S | O=C1C=CC=C2[C@@H]3C[C@@H](CN(CC(O)CSCC4=CC=CC=C4)C3)CN21 |
C45H50N8O13 | CCC1=C(OC)C=C(O[C@@H]2O[C@](O)(CO)[C@](O)(C[C@H](CN3C(=O)C=CC3=O)C3=CC=NC(N)=C3)[C@H](O)[C@H]2O)C2=C1C(=O)C1=CC(CCC3=CC=C(N)N=C3)=C(CNC(=N)NC)C(O)=C1C2=O |
C30H50O3 | C[C@@H]1[C@H]2[C@@H]3CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C |
C23H28N2O5 | CC1=C(CC(=O)N2CCC(C(N)=O)CC2)C(=O)OC2=CC3=C(C=C12)CCC(C)(C)O3 |
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