formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C16H22O3 | C=CC1=CC(=O)[C@@]2(C(=O)OC)[C@H](C)CC[C@@]2(C)[C@@H]1C |
C59H100O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC |
C23H24O12 | COC1=CC=C(C2=COC3=CC(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)=C(OC)C(O)=C3C2=O)C=C1O |
C21H30O14 | CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O |
C21H20O6 | CCOC1=CC=C2C(=O)/C(=C/C3=CC=C(O[C@H](C)C(=O)OC)C=C3)OC2=C1 |
C26H42O10 | C[C@@]1(C(=O)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@H](CC[C@]12O)[C@@](O)(CO)C3 |
C30H50O | CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CCC(=O)[C@@H]4C)[C@]3(C)CC[C@@]12C |
C17H16O6 | COC1=CC=C([C@@H]2OC3=CC(OC)=CC(O)=C3C(=O)[C@H]2O)C=C1 |
C21H14O6 | COC1=CC=CC=C1C1=COC2=CC(OC(=O)C3=CC=CO3)=CC=C2C1=O |
C20H23N7O7 | N=C1N=C(O)C2=C(N=C[C@H](CNC3=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C3)N2CO)N1 |
C16H14O6 | O=C1C=C2OC[C@H]3C4=CC5=C(C=C4O[C@H]3[C@@]2(O)CC1)OCO5 |
C10H10N2S2 | S=C(S)N1N=CC[C@@H]1C1=CC=CC=C1 |
C15H20BrClO | C#C/C=C\C[C@@H]1O[C@H]([C@@H](Br)CC)C/C=C\C[C@@H]1Cl |
C16H21N5O | CN1CCC[C@H]1C1=NC(C2=CC=NC(N3CCCC3)=C2)=NO1 |
C23H20O6 | COC1=CC(OC)=C2C(=O)C=C(C3=CC=CC=C3)OC2=C1C1=COC(C)(C)C1=O |
C15H20O5 | CC(C)[C@H]1CCC2=C(C(=O)OC2)[C@H]1/C=C(\CO)C(=O)O |
C35H58O8 | CO/C1=C/C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C\C=C[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)CC[C@H](C)[C@@H](C(C)C)O2)OC1=O |
C34H48N4O13 | C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC2CCCCC2)[C@H]1/C=C/C1=C[N+](CCO)=CC(C(=O)O)=C1/N=C(\N)NCCCO |
C16H17N3O3 | O=C(C1=CN=CC=N1)N1CCOC[C@H](OC2=CC=CC=C2)C1 |
C30H41N3O5 | COC1=CC=C(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCC(C)C)[C@@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)C=C1 |
C34H43NO16 | CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](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](O)[C@H]2OC(C)=O)[C@@]4(C)O |
C7H11N2O9P | O=P(O)(O)OC[C@H]1O[C@@]2(N=C(O)N=C2O)[C@H](O)[C@@H]1O |
C22H30N6O5 | COC1=CC=CC(NC(=O)N2CCN3C(=O)[C@@H]4C[C@H](NC(=O)NC(C)C)CN4C(=O)[C@@H]3C2)=C1 |
C23H24O13 | COC1=CC(C2=C(O)C(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)=CC(OC)=C1O |
C19H26O8 | CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2 |
C19H22N4O5 | COC(=O)NC1=CC=C(C)C(NC(=O)NC2=CC=C(C)C(NC(=O)OC)=C2)=C1 |
C19H24O | C1=C2[C@@H](CCC1)[C@@H](C1=CC=CC=C1)O[C@H]1CCCC[C@@H]21 |
C14H13O5P | O=CC1=CC=CC=C1O[P@@](=O)(O)OCC1=CC=CC=C1 |
C15H19N | CC1(C)[C@H]2CC3=NC4=C(C=C3[C@@H]1C2)CCC4 |
C21H22N | CC1=CC(C)=CC(C[N+]2=CC=CC(CC3=CC=CC=C3)=C2)=C1 |
C22H24O8 | COC1=C2OCOC2=CC2=C1C1=C(C=C3OCOC3=C1OC)[C@@H](O)[C@@H](C)[C@@H](C)[C@@H]2O |
C20H18ClN3O5 | CCOC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)C1=CC=C([N+](=O)[O-])C=C1Cl |
C57H110O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCC(C)C |
C28H46O3 | C=C(CC[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12CO)C(C)C |
C59H114O6 | CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C |
C32H43N3O6 | CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H]1CCCN1C(=O)OCC1=CC=CC=C1)C(=O)OC(C)(C)C |
C28H30O6 | C[C@]12C=CC(=O)C=C1CCC1C2C(=O)C[C@@]2(C)C1CC[C@]2(O)C(=O)COC(=O)C1=CC=CC=C1 |
C17H23NO2 | CC(=O)O[C@@H]1C[C@@H]2CC[C@H]([C@H]1CC1=CC=CC=C1)N2C |
C15H25NO3.ClH | COC1=CC=C(OC)C([C@@H](O)[C@H](C)NC(C)(C)C)=C1.Cl |
C40H78O5 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCC(C)C |
C21H39N7O12 | CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O |
C62H111N11O13 | CC[C@@H]1NC(=O)C([C@H](O)[C@H](C)C/C=C/CO)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O |
C27H27NO5 | CCOC1=CC2=C(C=C1OCC)[C@@H](C1=CC=CC=C1)N(C1=CC=C(C(=O)OC)C=C1)C(=O)C2 |
C22H26ClN5O | CC(C)(C)N=C1NC2=NC=CC=C2N[C@@]12CCCN(C(=O)C1=CC=CC(Cl)=C1)C2 |
C29H34O6 | COC1=C(O)C=CC(CCC(=O)C[C@H]2C[C@H](C)C[C@H]([C@H](C)O)O2)=C1C1=CC=C2C=CC(O)=CC2=C1 |
C27H32O11 | COC1=CC=C(C2=C(O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)C(=O)C3=C(O)C=C(O)C(CCC(C)(C)O)=C3O2)C=C1 |
C23H30N2O6 | COC/C=C1/CN2[C@@H]3C[C@]4(C(=O)NC5=C(OC)C=C(OC)C(OC)=C54)[C@H]2C[C@H]1[C@@H]3OC |
C24H46N2O5 | CCNC[C@@](O)(CC[C@H](CO)CC[C@H]1CC[C@@H]([C@@H]2CC[C@@H](O)[C@H](C)N2)CC1)CC(=O)O |
C14H26O3 | C[C@H](CC[C@H]1C(C)(C)CCC[C@]1(C)O)C(=O)O |
C33H49N3O5 | CCC[C@H](C)CCC[C@H](C)[C@H](/C=C/C(=O)CCC1=CC=C(O)C(OC)=C1)CC1=CC(NC(=N)NC)=C(O)C(OC)=C1 |
C8H19N | CC(C)CCC[C@@H](C)N |
C17H25Cl2N3O7 | CC(N)C(=O)NC(C)C(=O)N[C@@H]1[C@H]2C(=C(O)C[C@@H](O)[C@@H]2O)C(=O)O[C@]1(C)C(Cl)Cl |
C10H5Cl7O | ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@H]4O[C@H]4[C@@H](Cl)[C@@H]3[C@@]1(Cl)C2(Cl)Cl |
C26H32O7 | CC1(C)OC(=O)C=C[C@]2(C)[C@@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](C3=COC=C3)OC(=O)[C@@H]3O[C@]312 |
C23H30N2 | C=C(C)CCC[C@H](C)CCN(N=CC1=CC=CC=C1)C1=CC=CC=C1 |
C19H23ClN2O3 | CC1=C(C(=O)NC2=CC=C(Cl)C=C2)C2(CCN(C(C)C)CC2)OC1=O |
C20H22N2O5S | COC1=CC=C(OC)C(S(=O)(=O)N2CC[C@]3(C2)C(=O)N(C)C2=CC=CC=C23)=C1 |
C17H14O5 | C/C=C/C1=CC2=CC(=O)[C@]3(C)OC(=O)C(C(C)=O)=C3C2=CO1 |
C36H54O14 | CCOC(CO[C@@H](C)O[C@H](C)O[C@@H](C)O[C@H](O[C@@H](C)OCC)[C@H]1[C@H]2C[C@@]3(C[C@@H]1C[C@@H]3COC(=O)C1=C(C(=O)O)C=CC=C1C(=O)O)C2)OCC |
C23H22N4O5 | COC1=CC=C(CCC2=NC(NC(=O)COC3=CC=C4C(C)=CC(=O)OC4=C3)=NN2)C=C1 |
C19H28N4O6S | COC(=O)[C@@H](C)NC(=O)[C@H]1CN(S(=O)(=O)C2=CC=CC=C2)CCN1C(=O)NC(C)C |
C20H34O4 | C=C(CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@H](O)[C@]2(C)CO)[C@H](O)CO |
C30H48O3 | CC(C)=CC1(O)C[C@H]([C@H]2CC[C@@]3(C)C4CCC5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)CO1 |
C30H44O2 | C=C(C)C/C=C/[C@@H](CO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C |
C17H32O4 | C#CCCCCCCCC[C@@H](O)C[C@@H](CO)C[C@H](O)CO |
C15H20O3 | CC1=CC2=C(C=C1O)[C@H](C)[C@@H](O)/C=C\C(C)(C)O2 |
C20H18N2O5 | CC1=C(CC(=O)NC2=CC=CC=C2C(N)=O)C(=O)OC2=C(C)C(O)=CC=C12 |
C15H13N3O | CNC1=CC=C(C2=NC3=CC=CC=C3C(=O)N2)C=C1 |
C20H20Cl3N3O2 | O=C(N[C@H](N1C[C@H]2C[C@@H](C1)C1=CC=CC(=O)N1C2)C(Cl)(Cl)Cl)C1=CC=CC=C1 |
C26H35N | C=C(C)[C@@H]1CC[C@@]2(C)CC([C@]34C=C[C@@H]5CC[C@H](C=C3)[C@]5(C)N4)=CC(C)=C2C1 |
C52H57NO10 | COC1=CC2=C(C=C1O)C1=C[C@H]3C[C@]4(CCC[C@H]4C=O)[C@H]4C[C@@H](O)CC[C@@H]4[C@@H]3[C@@H]2CC(=O)C[C@@H](CCC2=CC=C(O)C(OCCO)=C2)OC(=O)CC#CCC2=C1NC1=CC=CC=C21 |
C67H96N2O25 | COC(=O)N[C@@H]1[C@H](C)O[C@@H](O[C@H]2C/C=C(/C)[C@@H]3C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O[C@@H]6C[C@@H](O)[C@H](O[C@H]7C[C@H](O)[C@H](O[C@H]8CC[C@H](O)[C@@H](C)O8)[C@H](C)O7)[C@H](C)O6)[C@H](OC(C)=O)[C@H](C)O5)[C@H](C)C[C@@H](C)[C@@H]4[C@]3(C)C(=O)C3=C(O)[C@]4(CC(C=O)=C[C@@H](O)[C@H]4/C=C/2C)OC3=O)C[C@@]1(C)[N+](=O)[O-] |
C23H27N7O5 | COC1=CC=CC(NC(=O)N2CCN(C(=O)C3=CN=CN=C3)[C@@H](C(=O)N[C@H]3CCCNC3=O)C2)=C1 |
C22H26O8 | COC1=CC([C@H]2OC[C@H]3[C@H]2CO[C@H]3C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O |
C51H98O6 | CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C |
C24H30NO | C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC1C3=CC=CC=C3CCC3=CC=CC=C31)C2 |
C43H48O24 | COC1=CC(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=CC3=O)=CC=C1O |
C36H38O6 | CCCCC[C@H]1CC2=CC(O)=C3C=CC=CC3=C2C2=C(OC)C=C3O[C@@H](C4=CC=C(O)C5=C4CCCO5)[C@H](O)CC3=C21 |
C20H28O6 | C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](O)C[C@@H](O)[C@@]3(C)[C@@H](OC(=O)/C(C)=C/C)[C@H]12 |
C20H30O3 | CC(C)C/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC(=O)O[C@@]3(O)CC[C@]12C |
C10H13NO4S | N[C@H](C(=O)O)C1=CC=C(CCCC(=O)O)S1 |
C42H64O19 | CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
C24H22N2O3 | CC1(C)CC(=O)C2=C(C1)NC1=CC=CC=C1N[C@H]2C1=COC2=CC=CC=C2C1=O |
C6H5N3O | CC1=CN=CC2=C1ON=N2 |
C40H38N6O8 | CC1=CC(=O)C2=C(O)C3=C(C=C2O1)OC(C)(C)[C@@H]1OC(=O)[C@]2(CC[C@@H](O)[C@H]31)O[C@@H]2CCC1=CC(N)=NC(C2=CC(N)=NC(C[N+]3=CC4=CC=NC4=C3)=C2)=C1 |
C20H28O4 | C=C1C(=O)O[C@@H]2C=C(C)C(OC(=O)CC(C)C)C/C=C(/C)CC[C@@H]12 |
C41H66O14 | CC(=O)O[C@@H](C)[C@H](CC[C@](C)(O)[C@H]1[C@@H](OC(C)=O)C[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)OC(C)=O |
C28H44O2 | C=C1CC[C@H](OO)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12 |
C9H10O2 | C[C@H]1O[C@@H]1C1=CC=C(O)C=C1 |
C22H22O5 | COC1=CC=C(C2=C(C)C3=CC(OC(=O)C(C)(C)C)=CC=C3OC2=O)C=C1 |
C26H31N3O4 | NC(=O)[C@H](CC1=CC=CC=C1)N1CC[C@H]2CN(C(=O)COC3=CC=CC=C3)CC[C@H]2CC1=O |
C22H35N5O11 | CC(CCNC1=NC=NC2=C1N=CN2[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C14H16O8 | O=C(/C=C/C1=CC=C(O)C(O)=C1)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O |
C17H24O7 | C[C@@H](O)CCCCC[C@H]1CC2=CC(O)=C(C(=O)O)C(O)=C2[C@@H](O)O1 |
C20H26O7 | C=C1C(=O)O[C@@H]2/C=C(/CO)CC/C=C(/C)C[C@H](OC(=O)C(=C)[C@H](O)CO)[C@@H]12 |
C32H46N2O5 | CCCCC[C@@H](O)CC(=O)CCC1=CC=C(O)C(OCN2C=C3N=CC(CCCOC)=C3/C2=C\CC(C)C)=C1 |
C19H24N4O2S | CC[C@H]1CN(C(=O)NC2=CC=CC=C2)CC[C@H]1CC(=O)NC1=NC=CS1 |
C55H106O6 | CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)C |
C25H30N4O6 | COC1=CC2=C(C=C1OC)C(=O)N(CC(=O)N[C@H](C(=O)NCCC1=CC=C(O)C=C1)C(C)C)C=N2 |
C23H36O4 | CC1(C)CO[C@@]2(C[C@]34C[C@H]2CC[C@H]3[C@]2(C)CCCC(C)(C)[C@H]2C(=O)[C@H]4O)O1 |
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