formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C18H22BrNO3 | COC1=CC=C(CCN2C(=O)C=C3CCC[C@H](Br)[C@@]32OC)C=C1 |
C18H22O3 | C=CCOC1=CC=C2C(C)=C(CCC(C)C)C(=O)OC2=C1 |
C28H48O9 | CCCCCC[C@@H]1CCCCCCCCCCC(=O)O[C@H]2[C@H](O1)O[C@H](CO)[C@@H](OC(C)=O)[C@@H]2OC(C)=O |
C22H27NO6 | CC1=CC(OCC(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)=C2C(C)=C(C)C(=O)OC2=C1 |
C13H20O2 | CC1(C)C[C@@H]2C(=O)C[C@@H]3O[C@]3(C)CC[C@H]21 |
C64H124O6 | CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C |
C28H44O6 | C=C(C[C@@H](O)C(C)(O)C1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
C60H102O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC |
C22H24O7 | COC1=CC=C([C@@H]2OC[C@@H]3[C@H]2CO[C@@H]3C2=CC(OC)=C3OCOC3=C2)C=C1OC |
C37H44O13 | CC(=O)C1=C(C)C(O)=C2C=C(C(=O)O)C=C(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCO)COCC[C@H]6[C@H]5C)CO4)[C@H](O)[C@H]3O)C2=C1O |
C14H24O | CC(C)=CCCC1=CC[C@@H](CO)[C@H](C)C1 |
C11H12O3 | C=CCC1=CC=C(OC(C)=O)C(O)=C1 |
C34H48N4O4 | CC1=CC=CC(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN2CCC(C)CC2)[C@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)=C1 |
C44H67N3O6 | C=C(/C=C/C=C(/CO)[C@@H]1CC[C@]2([C@@H]1O)[C@@H](CCCO)/C(=C(/C)C=O)CC[C@]2(O)CCNC)[C@H]1CC=C(C)[C@@H](O)N[C@@H](CCNC)CC2=CC=CC(=C2)C1 |
C26H36N2O3 | C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(CC5=CC=CC=C5)CC4)[C@H]3[C@@H](O)[C@@]21C |
C20H24N2O3S | N#CC1=C(NC(=O)[C@H]2CC(=O)OC23CCCCC3)SC2=C1CCCCC2 |
C20H11Cl2N3OS | OC1=CC=CC=C1C1=NC(C2=NC3=C(Cl)C=CC=C3C3=C2NC=C3Cl)=CS1 |
C24H32O4 | CC(C)=C1CC[C@H](C)[C@](C)(COC2=CC=C3C=CC(=O)OC3=C2)[C@H]1CCCO |
C18H29N5O5S | CC1=CC=C(S(=O)(=O)N[C@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)O)C(C)C)C=C1 |
C53H102O6 | CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)C |
C18H18O6 | OC/C=C/C1=CC=C2O[C@@H](C3=CC=C(O)C(O)=C3)[C@H](CO)OC2=C1 |
C65H126O6 | CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCCC(C)C |
C16H28O | CC1CCC2C1[C@H]1[C@@H](CCC2(C)C)[C@@]1(C)CO |
C22H24O9 | CO[C@]1(C[C@@H](O)C(=O)O)C(=O)C2=C(O)C3=C(O[C@@H](C)[C@]3(C)CO)C3=C(C)C=C(O)C1=C23 |
C25H27N3O5 | C=CC(C)(C)N(OC(C)=O)C1=CC=CC=C1C(=O)N[C@H]1CC(=O)C2=CC=CC=C2N(C)C1=O |
C27H21N3O5 | COC1=CC=C(CCOC2=CC=C(C3=C4C=NNC4=NC4=C3OC3=C(O)C(O)=CC=C34)C=C2)C=C1 |
C22H21ClN4O3 | CC1=CC(C)=CC(OC2=NC3=C(C(=O)N(C)C(=O)N3C)N2CC2=CC=C(Cl)C=C2)=C1 |
C29H44O | CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
C15H24O2 | CC(C)(/C=C/C[C@]1(C)[C@H]2C[C@@H]3[C@H](C2)[C@@]31C)OO |
C33H35NO5 | CC1=C(CCC(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)C(=O)OC2=CC(OCC3=CC=CC4=CC=CC=C34)=CC=C12 |
C29H28ClNO9 | COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(OC4=C(Cl)C(OC)=CC(OC)=C4C3=O)[C@H](C)C2)C1C1=CC=C(O)C(OC)=C1 |
C25H26N2O5 | COC1=CC=C(C2=CC(=O)OC3=C4CN(CCCN5CCCC5=O)COC4=CC=C23)C=C1 |
C17H19NO6 | CC1=CC(=O)OC2=CC(O[C@H](C)C(=O)NCCCC(=O)O)=CC=C12 |
C31H44O6 | C=C(C(=O)CC(C)(O)[C@H]1CC[C@@]2(C)C3=CC[C@H](C(=C)C)[C@](C)(CCC(=O)O)C3=CC[C@]12C)C(C)C(=O)O |
C33H46O9 | COC(=O)C(C)CC(=O)CC(C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](OC(C)=O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O |
C29H32O8 | COC1=CC=C(OC)C([C@@H]2CC(=O)OC3=CC4=C(C(=O)O[C@H](C)CCCC(=O)CCCC=C4)C(O)=C32)=C1 |
C19H35NO2 | CC[C@@H]1CCCNC(=O)[C@H](CC)C(=O)CC[C@H](CC)CCC1 |
C21H24N2O4 | COC(=O)C1=CO[C@@H](C)[C@@H]2C[N@+]3([O-])CCC4=C(NC5=CC=CC=C45)[C@@H]3C[C@H]12 |
C22H21N3O5S | CSCC(=O)N[C@H]1CCN2C(=O)C3=CC(C4=CC=C5OCOC5=C4)=CC=C3NC(=O)[C@H]12 |
C36H51N3O8 | CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C |
C19H24O7 | COC1=CC(O)=C2C(=O)C=C(C[C@H](O)CCCCCCC(=O)O)OC2=C1 |
C56H80O26 | CO[C@@H]1[C@H](C)O[C@@H](O[C@H]2C[C@H](OC3=CC4=CC5=C(C(=O)[C@H](O[C@@H]6C[C@@H](O[C@H]7C[C@H](O[C@@H]8C[C@@](C)(O)[C@@H](OC(C)=O)[C@@H](C)O8)[C@H](O)[C@H](C)O7)[C@@H](O)CO6)[C@@H]([C@H](OC)C(=O)[C@H](O)[C@H](C)O)C5)C(O)=C4C(O)=C3C)O[C@@H](C)[C@H]2OC(C)=O)C[C@@H]1O |
C20H28O3 | C=C1CCC=C(C)CC[C@@H]2/C(=C\C=C\C(C)(C)O)COC(=O)[C@@H]12 |
C21H22O11 | C[C@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@H]2C2=CC=C(O)C(O)=C2)[C@@H](O)[C@@H](O)[C@H]1O |
C26H30N2O7 | CC1=C(CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)OC2=C(C)C3=C(C=C12)C1=C(CCCC1)O3 |
C30H34O6 | CC(C)=CCC1=CC([C@H]2CC(=O)C3=C(O)C4=C(OC(C)(C)C=C4)C(CC=C(C)C)=C3O2)=CC(O)=C1O |
C22H23N3O4 | CCC(C)[C@@]1(O)NC(=O)[C@H](CC2=CC=CC=C2)N2C1=NC1=C(C=CC=CO1)C2=O |
C39H59N7O15 | CC[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCC[C@H](N)CC1=CC=C(OC)C=C1)[C@@H](O[C@@H]1O[C@@H](C(=O)O)[C@@H](OC(N)=O)[C@@H](O)[C@H]1O)C1=CNC(=O)N1)[C@@H](C)CC)C(=O)O |
C11H14O6 | C/C=C/C(=O)OCC1=C[C@@H](O)[C@@H](O)[C@@H](O)C1=O |
C22H29N3O4 | CC1(C)CC(NC(=O)[C@@H]2CCC(=O)N2[C@@H]2OC(=O)C3=CC=CC=C32)CC(C)(C)N1 |
C21H22O7 | COC1=CC(C(=O)[C@H]2C(=O)OC[C@@H]2CC2=CC=C(OC)C(OC)=C2)=CC=C1O |
C19H28NO3 | C[N+]1(C)CC[C@H](OC(=O)[C@@](O)(C2=CC=CC=C2)C2CCCC2)C1 |
C12H12N2O4 | CCOC(=O)[C@](C)(C#N)C1=CC=CC=C1[N+](=O)[O-] |
C29H51NO9 | CC(CCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=C1C(=O)C(C)N(C)C1=O |
C22H23NO5 | COC1=CC=C2C3=C(C[N@@+]4([O-])CCC[C@H]4[C@H]3O)C3=CC(OC)=C(O)C=C3C2=C1 |
C21H22O11 | O=C1C2=C(O)C=C(O)C=C2OC(C2=CC=C(O)C=C2)C1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O |
C29H44O15 | COC(=O)C1=CCC[C@H]2[C@]3(C)C[C@@H]([C@@]4(O)[C@@H](OC)O[C@@H](OC)[C@H]4O)OC(=O)[C@@H]3C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]12C |
C23H27NO6 | CC[C@@H](C)[C@H](NC(=O)CC1=C(C)C2=CC3=C(OC(C)=C3C)C(C)=C2OC1=O)C(=O)O |
C20H36O3 | C/C1=C\C[C@H](C(C)(C)O)C[C@@H](O)/C(C)=C/CC[C@](C)(O)CCC1 |
C11H12O5 | COC1=CC(O)=C2C(=O)C[C@H](O)[C@@H](O)C2=C1 |
C22H21N5O3S | O=C(NC1=CC=C2[C@@H]3C[C@H](CN(C(=O)CC4=CC=CS4)C3)CN2C1=O)C1=CN=CC=N1 |
C28H24N2O4 | CC(C)(C)C1=CC=C2C(=C1)[C@H]1C3=CC=CC=C3[C@@H]2[C@H]2C(=O)N(C3=CC=C([N+](=O)[O-])C=C3)C(=O)[C@H]12 |
C26H38O5 | CCOC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C |
C28H40O6 | CC(C)C[C@H](C1=C(O)C(C=O)=C(O)C(C=O)=C1O)[C@]1(C)CC[C@@H]2[C@@H]1[C@@H]1[C@H](CC[C@@]2(C)O)C1(C)C |
C19H24N4O7 | CC[C@@H](C)[C@H](NC(=O)N1CC(=O)NC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)O)C(=O)O |
C17H26O4 | C[C@]12CCC[C@@](C)(C(=O)O)[C@@H]1CC[C@@]1(C)OC(=O)CC[C@H]21 |
C27H38N2O3 | CC1=CC=C(C)C(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@@H]5C[C@H]34)CC2)=C1 |
C35H36O11 | COC1=C2O[C@@H](C3=CC=CC=C3)C[C@@H](O)C2=C2O[C@]3(OC)[C@@H](OC)C(=O)C4=C(O[C@@H](C5=CC=CC=C5)C[C@H]4O)[C@]3(OC)C2=C1OC |
C23H42O | C#C[C@H](O)/C=C/CCCCCCCCCCCCC(C)CCCC |
C21H27N3O7 | CC(C)C[C@@H](NC(=O)C1CCC(=O)N1C(=O)OCC1=CC=CC=C1)C(=O)NCC(=O)O |
C32H52O11 | CCCC(=O)O[C@H]1[C@H](C(C)C)[C@H]2C3OC(C[C@](C)(O)[C@@H](OC(C)=O)CC[C@@]3(C)OC(=O)CCC)[C@H]2[C@](C)(O)[C@@H]1OC(C)=O |
C17H22N2 | C1=CC=C(CNCCCNCC2=CC=CC=C2)C=C1 |
C23H24N4O9 | N[C@H](CCOC1=CC=C(/C(=N/O)C(=O)N[C@H]2CN([C@@H](C(=O)O)C3=CC=C(O)C=C3)C2=O)C=C1)C(=O)O |
C29H41N3O4 | C#C[C@@]1(O)CCC2C3CCC4=CC(=NOCC(=O)N[C@@H]5CCCCNC5=O)CC[C@]4(C)C3CC[C@@]21C |
C34H58 | C=C[C@@](C)(/C=C/[C@@H](C)CC[C@@H](C)C(=C)CC[C@@H](C)C(=C)C)CC[C@@H](C)C(=C)CC[C@@H](C)C(=C)C |
C20H30O2 | C/C1=C/CC(=O)/C(CO)=C/[C@@H]2[C@@H](CC/C(C)=C\CC1)C2(C)C |
C31H47NO8 | C/C=C(/C)[C@H](O)[C@H](C)/C=C(C)\C=C/C/C(C)=C\CC1=NC(OC)=C(OC)C(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)=C1C |
C11H15NO2 | CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1 |
C19H21NO5 | CCCOC(=O)[C@H]1[C@H]2C=C[C@]3(CN(C4=CC=C(OC)C=C4)C(=O)[C@@H]13)O2 |
C9H12O2S2 | [O-][S@@+](CCO)SCC1=CC=CC=C1 |
C27H40O4 | CC(=O)O[C@@H]1C2=C(C=CO2)[C@@H](O)C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@]21C |
C24H40O3 | C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(/C=O)CC(OCC)OCC |
C27H30O15 | O=C1C=C(C2=CC=C(O)C=C2)OC2=C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)C(O)=CC(O)=C12 |
C17H23N3O2 | CN1C(=O)[C@]2(CCN(C(=O)NC(C)(C)C)C2)C2=CC=CC=C21 |
C31H60O5 | CCC(C)CCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCC(C)C |
C27H21NO4 | CCOC1=CC=C(N2C(=O)[C@@H]3[C@@H](C2=O)C2C4=CC=CC=C4C3(C=O)C3=CC=CC=C32)C=C1 |
C17H20O7 | COC1=CC(O[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)=CC2=CC(C)=CC(O)=C12 |
C18H22O6 | COC(=O)[C@@H]1C(=O)OC(C)(C)[C@H]1[C@@H](C)C(=O)C1=CC=C(OC)C=C1 |
C25H43N13O11 | NCC[C@H](O)[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@@H]2C[C@H](O)N=C(N)N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O |
C29H44N2 | CC(C)C1CCN=C1C[C@@H](C)[C@H]1CCC2C3=CC[C@H]4C[C@H](N)CC=C4CC3=CC[C@@]21C |
C45H79O13P | CCC=CCC=CCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O |
C14H35N5 | NCCCCNCCCNCCCCNCCCN |
C12H10O3 | COC1=CC=CC2=CC(C=O)=CC(O)=C12 |
C20H28O4 | CC1=C[C@@H](O)C[C@@H]2[C@@]1(C)C(=O)C[C@@H](C)[C@@]2(C)CCC1=CC(=O)OC1 |
C10H18O4 | C[C@@H](O)C[C@@H]1CC[C@H]([C@@H](C)C(=O)O)O1 |
C10H13BrCl2O | CC1=C(Cl)C[C@@H](/C(C)=C\Cl)O[C@@H]1CBr |
C25H28N2O5 | C/C=C1\CN2[C@H]3C[C@@]45C6=CC=CC=C6N(C(C)=O)[C@@H]4[C@@H]2C[C@@H]1[C@]3(C(=O)OC)[C@H]5OC(C)=O |
C15H16O4 | C/C1=C/CCC23O[C@H]2[C@@H](OC3=O)C2=C(C1)OC=C2C |
C17H20O6 | C=C(COC(C)=O)[C@@]1(O)C[C@]2(C)C(=CC1=O)C=CC(=O)[C@]2(C)O |
C27H32O12 | C/C(=C\CO)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)CC2=CC=C(O)C(O)=C2)[C@H]1OC(=O)CC1=CC=C(O)C=C1 |
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