formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C10H14O2 | CC1=COC(=O)[C@H]2[C@H](C)CC[C@H]12 |
C38H44N4O4 | CCCCC[C@@H](O)CC(=O)CCC1=CC=C(O)C(OC[N+]2=CC3=NC=C([C@@]45CCC[C@@H]4CC4=CN[C@H](N)C6=CC=CC5=C46)C3=C2)=C1 |
C15H22O3 | CC(C)=CC[C@@H](O)[C@]1(C)O[C@H]1CCC1=COC=C1 |
C29H24O9 | O=C1C2=C(O)C(CC3=CC=C(O)C=C3)=C(O)C(CC3=CC=C(O)C=C3)=C2O[C@@H](C2=CC=C(O)C(O)=C2)[C@H]1O |
C17H22N2O | C=C[C@@H]1C2C=C(C)C[C@@]1(N(C)C)C1=CC=C(O)N=C1C2 |
C11H16BN3O3 | N=C(N)NCC1=CC=C(B2OC[C@@H](CO)O2)C=C1 |
C45H88O5 | CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC |
C28H40O7 | CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@H]3[C@@H]4C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 |
C27H44O7 | C[C@H](CO)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]12C |
C16H25NO3 | CC(C)[C@H]1[C@H]2C(=O)O[C@H]1[C@@]1(O)N(C)C[C@H]3CC[C@@H]2[C@]31C |
C22H37NO | CC(C)CC[C@@]1(CCN[C@@H](C)C2=CC=CC=C2)CCOC(C)(C)C1 |
C6H5N3O | OC1=C2C=CN=CN2C=N1 |
C23H26N4O2 | O=C(CC1=CNC2=CC=CC=C12)NCCN1C[C@H]2C[C@@H](C1)C1=CC=CC(=O)N1C2 |
C20H31N | CC(C)C1=CC=C2C(=C1)CC[C@H]1[C@](C)(CN)CCC[C@@]21C |
C19H37N5O7 | CN[C@H]1[C@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3OC(CN)=CC[C@H]3N)[C@H](N)C[C@H]2N)OC[C@]1(C)O |
C57H92O27 | CCC(=O)[C@@H]1C[C@@H](C)[C@]2(CC[C@@]3(C)C4=C(CC[C@@]32C)[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]3O)C(CO)(CO)[C@@H]2CC4)O1 |
C22H28O3 | C=C(C)[C@@H]1CC/C(C)=C/CC[C@]2(C)C=CC3=C(C=C(OC)C(O)=C31)O2 |
C25H21N3O5 | COC1=CC=C(C2=C(C3=C(O)C(=O)C=C(C)O3)NC(C3=CNC4=CC(OC)=CC=C34)=N2)C=C1 |
C28H28N2O5 | CC1=COC2=C(C)C3=C(C=C12)C(C)=C(CCC(=O)N1C[C@H]2C[C@@H](C1)C1=CC=CC(=O)N1C2)C(=O)O3 |
C15H17ClN2O5S | CC(C)S(=O)(=O)N[C@H](C)C1=C(C(=O)O)C(C2=CC=C(Cl)C=C2)=NO1 |
C59H92O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC |
C45H86O6 | CCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C |
C15H22N2O2 | O=C1C=CC[C@H]2[C@@H]3CCC[N@@+]4([O-])CCC[C@H](CN12)[C@H]34 |
C11H13Br2NO3 | CCO[C@]1(OC)C(Br)=C[C@](O)(CC#N)C=C1Br |
C19H19N3O3 | COC1=CC=CC(CNC(=O)C2=NNC(C3=CC=CC(OC)=C3)=C2)=C1 |
C19H24O6 | C=C(C)C(=O)O[C@H]1CC(CO)=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21 |
C15H10O6 | CC1=C(O)C=C2C(=O)C3=C(O)C(O)=CC=C3C(=O)C2=C1O |
C19H22O6 | CC1=C[C@H](O/C=C2/C(=O)O[C@H]3[C@@H]2C=C2CCCC(C)(C)[C@]23O)OC1=O |
C37H66O5 | CCC=CCC=CCC=CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC |
C22H32N4O6S | COC(=O)[C@H](NC(=O)[C@@H]1[C@@H](NC(=O)NC2=CC=CC(OC)=C2)CCN1C(=O)CSC)C(C)C |
C10H10O4 | C[C@@]1(O)CC2=CC=CC(O)=C2C(=O)O1 |
C12H20N4O7 | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N |
C21H32O3 | CCCCC/C=C\CC1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)OC |
C19H17N3O4 | COC1=CC=C(C2=NC(N)=NC=C2C2=CC=C3OCCOC3=C2)C(O)=C1 |
C61H118O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC |
C9H16O3 | CCC[C@H]1C[C@H](C(=O)O)CCO1 |
C22H25NO5 | CC(C)C1=CC=C(NC(=O)COC2=CC(O)=C3C(=O)CC(C)(C)OC3=C2)C=C1 |
C23H32N4O4 | CN1N=C(C2=CC=CO2)C=C1[C@H]1C[N@]2CC[C@H]1C[C@@H]2CNC(=O)CC(C)(C)CC(=O)O |
C42H46O25 | O=C(C=CC1=CC=C(O)C(O)=C1)OC[C@H]1O[C@@H](OC2=CC(C3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
C25H30O8 | CCC(=O)O[C@@H]1C2=CC3=C(OCO3)C(OC)=C2C2=C(C=C(OC)C(OC)=C2O)C[C@H](C)[C@H]1C |
C19H23ClN4O3 | CC1=CC=C(NC(=O)N2C[C@@H](C3=NC(C)=NO3)C3(CCOCC3)C2)C(Cl)=C1 |
C17H16Cl2N2O3 | COC1=CC=C([C@@H]2CC(C3=CC(Cl)=CC(Cl)=C3O)=NN2)C(OC)=C1 |
C70H136O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCCCCCCCC(C)C |
C23H28N4O7 | COC1=CC=C(C[C@H](NC(=O)[C@@]2(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)C3=CC=CN=C3)C2)C(N)=O)C=C1 |
C13H19NO9 | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)COC(C)=O)OC(C(=O)O)=C[C@@H]1O |
C19H27NO5 | CC(C)=C1NC(=O)[C@](C/C=C\CC(C)O)([C@@H]2CC(=O)O[C@H](C)C2)C1=O |
C40H56O3 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]23O[C@@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@@H](O)C1 |
C23H24ClN3O4 | COC1=CC=CC2=C1NC(C[C@H]1CN(C(=O)C3=CC=C(Cl)C=C3)CC[C@H]1CC(=O)O)=N2 |
C29H46O6 | COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]21C |
C21H26O4 | COC1=C2CC[C@H]3C4=C(CC[C@]3(C)C2=CC(O)=C1C(C)C)C(=O)OC4 |
C20H26O7 | C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C(=O)O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O |
C19H25N5O2 | COC[C@@H]1C[C@H](N2C=C(NC(=O)C3CC3)C=N2)CN1CC1=CC=NC=C1 |
C21H30O3 | CC(=O)O[C@H]1C=C2CC[C@H]3[C@@H]4CCC(=O)[C@]4(C)CC[C@@H]3[C@@]2(C)CC1 |
C12H20N4O3 | CC(=O)NC[C@H]1OC[C@@H](NCC2=NC=CN2C)[C@@H]1O |
C16H27N3O6 | CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)NCCC[C@H](NC(=O)[C@H](C)N)C(=O)O |
C15H10O4 | CC1=CC=C2C(=O)C3=C(C(=O)C2=C1)C(O)=C(O)C=C3 |
C12H5Br5O2 | OC1=C(OC2=CC=C(Br)C=C2Br)C=C(Br)C(Br)=C1Br |
C32H63NO3 | CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC |
C20H26O6 | C=C1C(=O)O[C@H]2/C=C(/C)[C@@H]3C[C@H](O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3 |
C10H14O2 | CCC1=CC=C(OCOC)C=C1 |
C16H26O9 | CC1=CO[C@@H](O[C@H]2OC(CO)[C@@H](O)C(O)[C@@H]2O)[C@H]2C1[C@H](O)C[C@]2(C)O |
C25H21N3O2 | O=C(NCCC1=CC=CC=C1)C1=CC=CC(OC2=CC(C3=CC=CC=C3)=NC=N2)=C1 |
C24H34O7 | C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](OC(C)=O)[C@](C)(O)CC/C=C(/C)CC/C=C(/C)[C@@H]2OC(C)=O |
C61H108O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC |
C23H32O7 | COC(=O)[C@]1(C)CC[C@H](O)[C@]2(C)C3=C(O)C=C(C(C)C)C=C3[C@H](O)[C@@H](OC(C)=O)[C@H]21 |
C23H25NO5 | COC1=CC=C(C2=COC3=C(C)C(OCCN4CCOCC4)=CC=C3C2=O)C=C1 |
C16H19ClN2O3 | CCCN(C)C(=O)C1=C([C@H](C)O)C(C2=CC=C(Cl)C=C2)=NO1 |
C24H34O7 | C=C1[C@H]2CC[C@H]3[C@@]45COC(O)([C@@H](OC(C)=O)C4C(C)(C)CC[C@H]5O)[C@]3(C2)[C@@H]1OC(C)=O |
C42H68O13 | C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C)CO[C@@H]1OC(CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@@H](O)[C@H](O)C1O |
C27H25NO7 | COC1=CC=CC(C(=O)C2=C(C)C3=CC(NC(=O)C4=CC(OC)=C(OC)C(OC)=C4)=CC=C3O2)=C1 |
C33H44O17 | O=C(CCC1=CC=C(O)C(O)=C1)O[C@H]1[C@H](O[C@@H]2OCC[C@]2(O)CO)[C@@H](O)[C@H](OCCC2=CC=C(O)C(O)=C2)O[C@@H]1CO[C@@H]1OCC[C@]1(O)CO |
C23H18BrNO4 | COC1=CC=C(C2=C(N)OC3=CC(OCC4=CC=C(Br)C=C4)=CC=C3C2=O)C=C1 |
C10H10O5 | C[C@@H]1OC(=O)C2=C(O)C=C(O)C=C2[C@@H]1O |
C28H44O | C=C(CC[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)C |
C28H25NO3 | COC1=CC=CC=C1N1C(=O)[C@@H]2[C@H]3C4=CC=CC=C4[C@H](C4=CC(C(C)C)=CC=C43)[C@H]2C1=O |
C28H38N2O7 | C[C@@H]1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@@]12CC1=C(O)C=C3C(=O)N([C@@H](CCC(N)=O)C(=O)O)CC3=C1O2 |
C26H22O7 | COC1=CC=C(OC)C(C2=C(C)C3=CC(OC(=O)C4=CC=CC=C4OC)=CC=C3OC2=O)=C1 |
C13H22 | C=C/C=C/C[C@@H](C)CCC=C(C)C |
C30H32BrN3O5 | COC1=CC=CC(CN2C(=O)[C@H]3[C@H](C(=O)NC4=CC=C(Br)C=C4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)=C1 |
C19H13BrO3 | CC1=CC=C2C(C)=C(C3=CC(=O)C4=CC(Br)=CC=C4O3)OC2=C1 |
C22H21NO5 | COC(=O)C1=CC=C(N2C(CCC(=O)O)=CC=C2C2=CC=C(OC)C=C2)C=C1 |
C46H49NO17 | CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)C4=CC=CC=C4)[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(=O)C1=CC=CC=C1)[C@]4(C)O |
C66H128O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C |
C25H25N3O4 | O=C1[C@H]2[C@H](CC3=CC=CC=C3)N[C@@]3(C(=O)NC4=CC=CC=C43)[C@H]2C(=O)N1C[C@H]1CCCO1 |
C14H22O3 | CC(=O)OC[C@]12CO[C@H](C)[C@H](C1)C(C)=C[C@H]2C |
C75H56O48 | O=C(OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2OC2=CC3=C(C(O)=C2O)C2=C(C=C(O)C(O)=C2O)C(=O)O[C@H]2[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)O[C@H]2COC3=O)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1O)C1=CC(O)=C(O)C(O)=C1 |
C25H33NO6 | CC(=O)O[C@@H]1CC[C@]2(C#N)[C@H]3CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@]4(O)[C@@H]3CC[C@@]2(O)C1 |
C14H16N2O5 | COC1=CC=C(CCN2C(=O)N[C@@H](CC(=O)O)C2=O)C=C1 |
C57H101N3O18 | C/C1=C/CC[C@H](C)[C@@H]([C@H](C)C/C(C)=C/CCCCCN=C(N)N)OC(=O)[C@H](C)[C@H](OC(=O)CC(=O)O)/C=C/[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H](O)C[C@@]2(O)O[C@@H](C[C@@H](O)C[C@H](O)C[C@H](O)[C@@H](C)[C@@H]1O)C[C@H](O)[C@@H]2O |
C27H46O2 | CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
C44H82NO8P | CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C |
C48H74O20 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@H]7CC(C)(C)CC[C@]7(C(=O)O)[C@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4[C@]3(C)C=O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O |
C24H39NO | C[C@H]([C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4CC(=O)CC[C@@]45C[C@@]35CC[C@]12C)N(C)C |
C27H32O8 | COC(=O)C[C@H]1C(C)(C)[C@@]2(O)O[C@]34C[C@H]2C(=O)[C@]1(C)[C@@H]3CC[C@@]1(C)C4=CC(=O)O[C@@H]1C1=COC=C1 |
C67H124O6 | CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC |
C41H80O8 | CCCCCC[C@@H](C)CCCCCCCC(=O)O[C@@H](COCCCCCCCCC[C@@H](C)CCCCCC)COC1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O |
C32H29N3O2 | CC1=CC=C(NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)C=C1 |
C19H17N3O3 | C1=COC(C2=NN=C([C@H]3CCN(CC4=CC5=CC=CC=C5O4)C3)O2)=C1 |
C20H18N2O2 | CN1C=C(C(=O)N2CCC3=CC=CC=C3C2)C2=CC=CC=C2C1=O |
C23H31N7O2 | NC(=O)C1CCN(C(=O)[C@H]2C[N@@]3CC[C@@H]2C[C@@H]3CN2C=C(C3=CC=CC(N)=C3)N=N2)CC1 |
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