formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C22H24N2O4 | CC1=CC=C(NC(=O)C2C(=O)N(CCO)[C@@]3(C)CC2C2=CC=CC=C2O3)C=C1 |
C30H20O9 | C=C(C(=O)C1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C2C(=O)C1=CC=C(O)C=C1O)C1=CC=C(O)C=C1 |
C44H86O13P2 | CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O |
C36H52N2O9 | CC[C@H](C)C(=O)O[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@@H]2[C@@]4(COC(=O)C5=CC=CC=C5N)CC[C@H](OC)[C@@]32[C@@H]1N(CC)C4 |
C22H30N4O6 | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1C(=O)NC2=CC=CC=C2C1=O)C(=O)O |
C29H26O12 | COC1=CC=CC=C1C(=O)O[C@H]1[C@H](OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)O[C@@H](C)[C@H](O)[C@H]1O |
C18H26O3 | CC[C@@]1(C)C[C@H]([C@@H](CC(=O)O)C2=CC=C(C)C=C2)CCO1 |
C10H16O2 | C=C(C)[C@]1(O)CC[C@@H](C)CC1=O |
C18H18N2O2 | COC1=CC=C([C@H](O)C2=NC=CN2CC2=CC=CC=C2)C=C1 |
C30H46O3 | C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 |
C56H77NO5S2 | CCCCCC1=CC=CC([C@@H]2[C@H]3C[C@H]4[C@@H]5C(=CCCN4[C@@H]4[C@@H](O)[C@H]6C[C@H](C7CCCC7)CC=C6CSSC6(CCCCC6)[C@H]6CC[C@]2(C[C@@H]34)C6)O/C(=C2/OC(=O)C(C)=C2OC)[C@H]5C)=C1 |
C30H40O5 | CC(=O)CCC1=CC[C@H]2[C@@H](C[C@@H]1C)OC(=O)[C@]21C[C@H]2C[C@]1(C)C1=C2[C@H](C)C[C@@H]2OC(=O)[C@@H](C)[C@@H]2C1 |
C47H62N3O5 | CCC[C@@H]1[C@@]2(OC(=O)C3=C(CCCN)C=CC=C32)[C@@]23CCC4=C[C@@]12C(=O)O[C@@H]3C(=O)C[C@@H](C1CCCC1)[N@@]1C[C@H]2C[C@@H](C1)[C@@H]1CC[C@H]3C[C@@H](C)C[C@@H]4C3=[N+]1C2 |
C14H19ClO2 | CCCCCCCOC(=O)C1=CC=CC=C1Cl |
C21H17N3O6 | COC1=CC(C2=C3C=NNC3=NC3=C2OC2=C(O)C(O)=CC=C23)=CC(OC)=C1OC |
C40H56O14 | CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]2(C)[C@H]1[C@@](C)(O)C(=O)/C=C/C(C)(C)OC(C)=O |
C26H48NO3 | CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C[N+](C)(C)CCO[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C |
C24H26O7 | C/C=C(\C)C(=O)OC(C)(C)C1OC2=CC=C3C=CC(=O)OC3=C2[C@H]1OC(=O)C=C(C)C |
C10H16N2O2 | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C1=O |
C20H34O2 | C/C1=C/CC/C(C)=C/[C@H](O)C[C@@](C)(O)/C=C/[C@H](C(C)C)CC1 |
C21H26N2O5S | CC(C)N1C(=O)CO[C@H](C2=CC=C(NS(=O)(=O)CC3=CC=CC=C3)C=C2)[C@H]1CO |
C33H34N2O3 | CCC(=O)C1=C(NCCC2=C(C)NC3=CC=C(OCC4=CC=CC=C4)C=C23)C[C@H](C2=CC=CC=C2)CC1=O |
C16H12O6 | COC1=CC=CC2=C1C(=O)C1=C(O)C=C(CO)C=C1OC2=O |
C48H92O6 | CCC(C)CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC |
C24H27NO6 | CCCC[C@@H](NC(=O)CC1=C(C)C2=CC3=C(C=C2OC1=O)OC1=C3CCCC1)C(=O)O |
C17H24N4O2 | O=C1N(CC2=CC=CN=C2)C[C@H]2CN(C3CCOCC3)CCN12 |
C21H28O5 | CO[C@H]1OC(=O)C2=CC=C([C@@]3(C)CCCC(C)(C)C3)C([C@@H](C)C(=O)O)=C21 |
C39H54O6 | C=C(/C=C/C=C(/CO)[C@H]1[C@@H]2CCC[C@@]3(O)CC/C(=C(/C)C(=O)CC4=CC=C(O)C=C4)[C@@H](CCCO)[C@]3(C2)[C@@H]1O)CCC=C(C)C |
C20H25ClO7 | C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/CO)CC(=C)[C@@H]1C[C@H](O)[C@](O)(CCl)[C@H]21 |
C18H30O6 | CC(=C\C(=O)O)/C=C(\C)C[C@@H](C)CCCC[C@@H](O)[C@@H](CO)C(=O)O |
C17H26N4O4 | CC1=CN([C@H]2[C@@H]3OCC(O3)[C@@H](NC(=O)NC3CCCCC3)[C@@H]2O)N=C1 |
C14H20O5 | COC(=O)CCCCC1=CC=C(CCC(=O)OC)O1 |
C16H14 | CC1=CC=CC2=C1C=CC1=C(C)C=CC=C12 |
C14H12N2O4 | O=C(O)C1=CC2=C3C=CCC=C3N=C2C([C@@H](O)CO)=N1 |
C27H40N4O | CC(=O)N1CCC(NC[C@@H]2C=C(C)[C@H](CC3=NC4=CC=C(C)C=C4N3)C[C@H]2C(C)C)CC1 |
C6H8O3 | C[C@H]1OC(=O)C=C[C@H]1O |
C7H10Cl2N4 | CC(C)(C)NC1=NC(Cl)=NC(Cl)=N1 |
C33H54N2O7 | C[C@]12CC[C@H](OC(=O)C[N+](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)[C@@H](OC(=O)C[N+](C)(C)C)C[C@]12O |
C21H24O7 | CCC(=O)OC(C)(C)[C@@H]1OC2=CC3=C(C=CC(=O)O3)C=C2[C@H]1OC(=O)C(C)C |
C36H46N4O2 | OC1=CC=CC2=C1NC1=C([C@@H]3[C@@H]4OC45CC/C=C\CCCCN4CC[C@@H]3[C@]3(CC/C=C\CCCCN[C@@H]53)C4)N=CC=C12 |
C8H6ClNO4S2 | CC1(C)OC(=O)C(=C2SSN=C2Cl)C(=O)O1 |
C6H12O5 | C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O |
C22H28N2O3 | C/C=C1/CN2CC[C@@]34C5=CC=C(OC)C=C5N(C)[C@H]3[C@@H]2C[C@@H]1[C@@H]4C(=O)OC |
C18H18O7 | CO[C@]1(C)C(=O)C(O)=C(C)C(=O)[C@@]12OC1=C(C)C(O)=CC(C)=C1C2=O |
C18H22N2O3 | COC1=CC=C(CN2CCOC[C@H](OC3=CC=CN=C3)C2)C=C1 |
C20H16N4O5 | C[C@@H]1N[C@@]2(C(=O)NC3=CC=CC=C32)[C@@H]2C(=O)N(C3=CC=C([N+](=O)[O-])C=C3)C(=O)[C@H]12 |
C9H7I4NO3 | N[C@@H](CC1=C(I)C(I)=C(O)C(I)=C1I)C(=O)O |
C49H60O23 | C/C=C1\[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC1=CC=C(CCOC(=O)C2=CO[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)/C(=C/C)[C@@H]2CC(=O)OCCC2=CC=C(O)C=C2)C=C1 |
C19H20N2O5S | COC1=CC=C([C@H]2C[C@@H](O)[C@@H](O)[C@@H]2NS(=O)(=O)C2=CC=C(C#N)C=C2)C=C1 |
C26H41N3O6S | CCCCC[C@H](NC(=O)C1CCN(C(=O)[C@@H](NS(=O)(=O)C2=CC=C(C)C=C2)C(C)CC)CC1)C(=O)O |
C20H14O6 | COC1=CC(C2=C3C(=O)OCC3=CC3=CC4=C(C=C23)OCO4)=CC=C1O |
C22H20O4 | CCCC1=CC(=O)OC2=CC(C)=C3C(C4=CC=CC(OC)=C4)=COC3=C12 |
C18H28O4 | CCCCC[C@@H](O)CC(=O)CCC1=CC=C(OC)C(OC)=C1 |
C28H37NO9 | COC(=O)C[C@@](O)(CCC(C)(C)O)C(=O)O[C@H]1C(OC)=C[C@@]23CCCN2CCC2=CC4=C(C=C2[C@@H]13)OCO4 |
C44H68O10 | C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O[C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)CC[C@]45C[C@]35CC[C@@]12C)C(C)C |
C23H22N2O4 | COC1=CC2=C(C3=CCCN3)C=NC(CC3=CC=C4OCOC4=C3)=C2C=C1OC |
C19H18N4O2 | CC1=CC(C(=O)NCCC2=CNC3=CC=CC=C23)=C2C(C)=NOC2=N1 |
C15H17N | CN(C)C(C1=CC=CC=C1)C1=CC=CC=C1 |
C16H21N3O2 | CC1=CC=C2N=C(C[C@H]3CNCC[C@H]3CC(=O)O)NC2=C1 |
C19H21NO5 | COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1C1=CC=C(O)C(OC)=C1 |
C31H40O7 | CC(=O)C(C)CC(=O)C=C(C)[C@H]1CC(=O)[C@]2(C)[C@]1(C)C(=O)C=C1[C@@]3(C)CCC(=O)[C@](C)(CO)[C@@H]3C[C@H]3O[C@@]132 |
C18H23N5 | CN1CCC(N2CC[C@H](C3=NC4=CC=C(C#N)C=C4N3)C2)CC1 |
C20H32O | C=CC(C)/C=C/[C@H]1C(=C)CC[C@H]2C(C)(C)C[C@H](O)C[C@]12C |
C26H32N2O3 | CCC(=O)N(CC[C@@H](C1=CC=CO1)C1=CC=CC=C1OC)CC1=CC=C(N(C)C)C=C1 |
C19H27N3O2 | CC(=O)N1CC2(CN(CCC3=CC=CC=C3)C[C@H]3C[C@@H](O)CN32)C1 |
C17H20N2O2 | CCN(CC1=CC=NC=C1)C(=O)[C@@H](CO)C1=CC=CC=C1 |
C37H38O4 | C=C[C@@]12C(=O)[C@@](C)(O)[C@@H](C[C@@H]1C1=CC(C)=CC3=C1C1=CC=C(O)C(C)=C1CC3)C1=C2C2=CC=C(OC)C(C)=C2CC1 |
C21H32O10 | CC(=C/C(=O)O)/C=C/[C@]1(O)[C@]2(C)CO[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2 |
C17H25N5O3 | C=CCN(C)C(=O)[C@H]1C[N@]2CC[C@H]1C[C@@H]2CN1C=C(C(=O)OC)N=N1 |
C21H20O8 | COC1=CC([C@@H]2C3=CC4=C(OCO4)C(O)=C3C[C@H]3COC(=O)[C@H]32)=CC(OC)=C1O |
C16H16N4O3 | C[C@@H]1N=C2C(O)=C3N=CC4=C3C3=C2[C@H](CCN3[C@H](C(=O)O)C4)N1 |
C29H46N4O6S | COC1=CC=C(C)C=C1NC(=O)[C@H](NC(=O)C1CCN(C(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)CC1)C(C)C |
C17H15N3O3 | COC1=CN(C)C(C(=O)NC2=CC=CC3=NC=CC=C23)=CC1=O |
C18H17ClO2S | CC#CC#CC1=CC=C(C#C[C@H](Cl)COC(=O)[C@H](C)CC)S1 |
C20H26O7 | C=C1C(=O)O[C@@H]2C=C(CO)CC/C=C(/C=O)[C@@H](O)[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12 |
C15H18O5 | CC1=CC(O)=C2C(=O)[C@H]3[C@H](O)[C@@H](O)CC[C@@H]3[C@@H](O)C2=C1 |
C16H23NO | CC1(C)CC[C@@H](C(=O)NC2=CC=CC=C2)C1(C)C |
C19H22O6 | CC(C)C1=C2C(=CC(=O)O1)[C@@]1(C)C[C@@H]3O[C@@H]3[C@]3(C)C(=O)O[C@H]([C@@H]2O)[C@@H]31 |
C19H30N4O3 | CC(=O)N1CCC(N[C@@H]2C[C@@H](O)[C@H](CO)[C@H]2CC2=CC=NC(C)=N2)CC1 |
C28H30O6 | OC/C=C/C1=CC=C(O)C(/C=C/[C@]23CCC(CO)=C[C@H]2C2=CC(/C=C/CO)=CC=C2O[C@H]3O)=C1 |
C16H28O4 | CC(C)=CCC/C(C)=C\CC[C@@](C)(O)[C@@H](O)CC(=O)O |
C17H15N3O2 | NC1=CC=C2C(N)=C(OC(=O)NC3=CC=CC=C3)C=CC2=C1 |
C17H22O5 | CC(=O)O[C@H]1CC(C)=C2C=C[C@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]21 |
C32H54O15 | C/C(=C\CO)CC/C=C(\C)CC/C=C(\C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O |
C16H15ClO6 | COC1=CC(OC)=C2C(=O)[C@@]3(OC2=C1Cl)C(O)=CC(=O)C[C@H]3C |
C22H44O2 | COC(=O)CCCCCCCCCCCCCCCCCC(C)C |
C27H48O4S | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C |
C31H31NO5 | CCCCOC(=O)C1=CC=C(N2COC3=C(C=C4C(C)=C(CC5=CC=CC=C5)C(=O)OC4=C3C)C2)C=C1 |
C13H15N3O2 | CC1=NN(CNC2=CC=C(C(=O)O)C=C2)C(C)=C1 |
C17H26O | C1=C2[C@H]3CCCC[C@@H]3OC3(CCCC3)[C@@H]2CCC1 |
C12H26O6 | COCCOCCOCCOCCOCCOC |
C42H40N6O6S2 | COC1=CC=C(C(C2=C(O)NC(=S)N(C3=CC=CC=C3C)C2=O)C2=C(O)NC(=S)N(C3=CC=CC=C3C)C2=O)C=C1CN1C[C@@H]2C[C@H](C1)C1=CC=CC(=O)N1C2 |
C24H26O11 | CC(=O)OC[C@H]1O[C@@H](OC2=CC(O)=CC(CC3=CC=CC=C3)=C2C(=O)O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1O |
C30H46O3 | CC1(C)C(=O)CC[C@]2(C)[C@H]3C=C[C@@]45OC[C@]6(CC[C@](C)(CO)C[C@H]64)CC[C@@]5(C)[C@]3(C)CC[C@@H]12 |
C62H120O6 | CC(C)CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C |
C53H100O6 | CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC |
C28H50N2 | C[C@H]([C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@@H](N(C)C)CC[C@@]45C[C@@]35CC[C@]12C)N(C)C |
C17H16O4 | CC(C)=CCCOC1=C2C=COC2=CC2=C1C=CC(=O)O2 |
C33H61NO | CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1 |
C20H34O4 | C[C@H](CCO)CC[C@@]1(C)[C@H](C)CC[C@@]2(CO)C(C(=O)O)=CCC[C@@H]21 |
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