formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C26H31NO3 | CCOC1=CC=CC=C1[C@@H]1[C@H]2CCCC[C@]2(O)CCN1C(=O)/C=C/C1=CC=CC=C1 |
C6H8O | CC1=CC=C(C)O1 |
C18H18N2O2S | CCC1=CC=C(NC(=O)CCN2C(=S)OC3=CC=CC=C32)C=C1 |
C25H46N2O7 | CCC(C)CCCCCCC[C@@H](O)CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O |
C21H24O5 | COC1=CC(C[C@@H](C)[C@H](C)CC2=CC=C3OCOC3=C2)=CC2=C1OCO2 |
C8H16N2O3 | CCC[C@@H](NC(=O)[C@@H](C)N)C(=O)O |
C9H10N4O | COC1=CC=C(CC2=NN=NN2)C=C1 |
C18H15N5O2 | COC1=CC=C2N=C(NC3=NC(O)=C4C=CC=CC4=N3)N=C(C)C2=C1 |
C32H44O14 | COC1=C2C=C(CCCC[C@H](O)CCC3=CC2=C(O)C=C3)C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C1OC |
C12H23NO9 | OC[C@H]1O[C@H](OC[C@H]2NC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O |
C16H16O4 | COC1=CC=C2CC[C@@H](C3=CC=C(O)C=C3O)OC2=C1 |
C43H72O13 | COC1C=C2C3CC(C)(C)CC[C@]3(CO)[C@@H](O)C[C@@]2(C)[C@]2(C)CCC3C(C)(C)[C@@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)CC[C@]3(C)C12 |
C23H32O7 | COC(=O)[C@@H]1C2=C(C[C@H]3[C@H]1[C@@H](O)C[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]31C)OC=C2 |
C22H27N5O4 | COC1=CC=C(C2=CC3=C(C)NC(=N)N=C3N([C@H]3CC[C@H](OCCO)CC3)C2=O)C=N1 |
C62H96O7 | CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC(C)(C)[C@]2(CC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=C=C3C(C)(C)C[C@H](OC(C)=O)C[C@@]3(C)O)O[C@]2(C)C1 |
C34H44O9 | C/C=C/C1=CC(OC)=C(O[C@H](C)CC2=CC(OC)=C(O[C@@H](C)CC3=CC(OC)=C(OC)C(OC)=C3)C(OC)=C2)C(OC)=C1 |
C28H36O8 | C/C=C(\C)C(=O)OC1=C(OC)C(OC)=CC2=C1C1=C(C=C(OC)C(OC)=C1OC)C[C@](C)(O)[C@@H](C)C2 |
C54H104O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC |
C43H86NO8P | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC |
C16H20O3 | CC1=C[C@@H]2[C@H](CC1)C(C)(C)O[C@]21CC(=O)C=CC1=O |
C22H20ClNO6 | CC1=C(CC(=O)NC[C@@H](CC(=O)O)C2=CC=C(Cl)C=C2)C(=O)OC2=CC(O)=CC=C12 |
C34H44O4 | O=C(O)[C@H]1CC=CC[C@H](CCCCCC[C@@H]2C=C(CO)CC2)[C@H](C2=CC=C(O)C=C2)CC2=CC(=CC=C2)C1 |
C25H43NO2 | CC(C)CC[C@@]1(CCNCC2=CC=C(OC(C)C)C=C2)CCO[C@@H](C(C)C)C1 |
C29H50O2 | CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O)C=C4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
C30H22O14 | CO[C@@]12O[C@]1([C@]13O[C@@]1(OC)C(=O)C1=CC4=C(C(O)=C1[C@H]3O)C(=O)C=C(C)O4)[C@H](O)C1=C(C=C3OC(C)=CC(=O)C3=C1O)C2=O |
C49H88O2 | CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]4(C)CC[C@@H]32)C1 |
C45H60N3O5 | CCC[C@@H]1CC(=O)[C@H]2OC(=O)[C@@]34C=C(CC[C@@]23[C@]2(OC(=O)C3=C(CCCN)C=CC=C32)[C@H]4CCC)[C@H]2C[C@H](C)C[C@H]3CC[C@H]4[C@H]5C[C@H](C[N@@]1C5)C[N+]4=C32 |
C21H21NO6 | COC1=CC=C2OC(=O)C(C3=CC=C(OCC(=O)N[C@@H](C)CO)C=C3)=CC2=C1 |
C20H34O3 | C/C1=C\CC[C@]2(C)O[C@H]2CC/C(C)=C/[C@@H](O)[C@H](C(C)(C)O)CC1 |
C26H29NO3 | CC1(C)C[C@H]2C[C@](C)(CN2CC2=C(O)C=CC3=C2OC(=O)C=C3C2=CC=CC=C2)C1 |
C22H41N5O7 | CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C |
C38H63NO13 | CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO |
C9H7NO2 | O=C1C=CC2=CC=CC(O)=C2N1 |
C25H25NO6S | CC1=CC(OCC(=O)N[C@@H](CSCC2=CC=CC=C2)C(=O)O)=C2C3=C(CCC3)C(=O)OC2=C1 |
C25H30N2O4S | CC(C)CN1C(=O)C2=CC=CC=C2[C@@H](C(=O)N2CCC3(CC2)OCCO3)[C@H]1C1=CC=CS1 |
C45H70O15 | CCCC(=O)O[C@H]1[C@@H](OC)[C@H](O[C@@H]2C[C@@H]3C[C@@H](OC(=O)CCC)[C@@]4(O)C[C@H](C[C@H](O)[C@@H]5C[C@H](C)[C@H](CC=C/C=C/[C@H](C)C[C@H](C2)O3)O5)OC4=O)O[C@@H](C)[C@H]1OC(=O)CCC |
C55H106O6 | CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC |
C19H22O4 | C=C(COC(=O)/C=C(\C)CC)[C@H]1CC2=CC(C(C)=O)=CC=C2O1 |
C38H43N3O14S | COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(C)=O)C[C@H]3O[C@@H]3C[C@@H]4N[C@H](C5C(=O)NC(=S)NC5=O)[C@@H](C)O[C@@H](C[C@H](C)O)O[C@H]4[C@@H](C)O3)C(O)=C1C2=O |
C20H26O7 | C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(O)CC[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3 |
C43H66N2O6 | CCC[C@H](C[C@@H](O)[C@H]1OC1(C)C)C1=C2CC[C@@H]3[C@]4(C)C[C@H](C5=CC(O)=CC(CNC)=C5)C(=O)C(C)(C)[C@@H]4[C@@H](NC[C@H](C)O)C[C@]3(C)[C@@]2(C)CC1=O |
C20H29NO2 | CCCN1CCC[C@]2(C)[C@@H](OC(=O)C3=CC=CC=C3)CCC[C@H]12 |
C23H26N2O4 | CC[C@@H]1CN2C=CC3=C4C(OC)=CC=CC4=NC3=C2C[C@@H]1/C(=C\OC)C(=O)OC |
C22H26O8 | CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C(=O)C(O)=C2C1(C)C)C(=O)C([C@H](C)CO)=C(O)C3=O |
C25H18N2O5 | COC1=CC=C2C3=C(C4=CC=CC=C4C3=O)N(C3=CC=CC(C(N)=O)=C3)C(=O)C2=C1OC |
C7H10O3 | CC(C)[C@@H](O)C#CC(=O)O |
C48H78O18 | CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 |
C27H41NO4 | C=C1[C@@H]2C[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@]2(O)CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C |
C20H20N2O5 | COC1=CC=C2C(C)=C(CC(=O)NCC3=CC=CN=C3)C(=O)OC2=C1OC |
C53H102O6 | CCC(C)CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
C16H11NO6 | OC1=CC(O)=C2C(=C1)OCC1=C2N=CC2=C(O)C(O)=C(O)C=C12 |
C17H16N2O3 | O=C1NC2=CC=CC=C2[C@@]12CCN[C@H]2C1=CC=C(O)C(O)=C1 |
C35H62O7 | CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCC[C@H](O)CC3=C[C@H](C)OC3=O)O2)O1 |
C13H8O4 | O=C1OC2=CC(O)=CC=C2C2=CC(O)=CC=C12 |
C19H18O5 | CC(=O)OC1=CC=C([C@H]2COC3=CC(OC(C)=O)=CC=C3C2)C=C1 |
C39H42O14 | CC1=C2C3=C4[C@](C)([C@@H]5C[C@@H]5[C@@]4(O)C[C@@H]4[C@@]35OC(=O)C3=C5C[C@H]5[C@](O)(COC(=O)/C=C(/C)COC(=O)CCC(=O)OC3)[C@H]3C[C@H]3[C@]45C)[C@@H](O)[C@@]2(O)OC1=O |
C10H14N2O2 | CC(=O)N[C@H]1C[C@@H](C)C(C)=C(C#N)O1 |
C20H15NO4 | O=C(O)C1=CC=CC=C1C1=CC=CC=C1C(=O)NC1=CC=CC(O)=C1 |
C41H62N4O4S2 | CNCC1=CC=C(CO)C(C[C@H]2CNC(N)=N[C@@]23CCCC2=C4C[C@H]5C[C@H](CO)[C@@H](CCCO)[C@]4(CC2=O)[C@@]5(C)CCSSC32CCCCC2)=C1 |
C21H26N2O4 | C[C@@H]1OC[C@@H]2[C@H]3C[C@]4(O)N(CC[C@@]45C4=CC=CC=C4N(C(=O)CO)[C@@H]25)C[C@H]31 |
C25H22O5 | COC1=CC=CC(OC2=C(C)OC3=CC(OCC4=CC=CC=C4C)=CC=C3C2=O)=C1 |
C23H24O6 | CC(C)=CCC1=C(O)C(O)=CC2=C1C(=O)C1=C(O)C=C3O[C@H](C)C(C)(C)C3=C1O2 |
C30H34N2O2 | O=C1C[C@@H]2CCN(CCCC3=CC=CC=C3)C[C@@H]2CCOC2=CC=C(C3=CC=CC=C3)C=C2N1 |
C50H96O6 | CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC |
C18H18O11 | CCOC(=O)/C=C(/C(=O)O)[C@H]1C2=C(C=C(O)C(O)=C2O)C(=O)O[C@@H]1C(=O)OCC |
C41H66N4O5 | C[C@@H]1N[C@H]([C@@H]2CC[C@H]3CCC4(CCCC4)CC[C@@](O)(CC(=O)O)CN[C@@]4(C)C[C@@H](CC5=CC=CC(=C5)C[C@@H]3[C@H]2CC=O)N[C@H](N)C4)CC[C@H]1O |
C18H17NO5 | COC1=CC=C2C(=C1OC)C(=O)O[C@H]2NC1=CC=C(C(C)=O)C=C1 |
C20H20N2O3 | COC1=CC=C(/C=C2/C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N2C)C=C1 |
C12H11N | C1=CC=C(CC2=CC=CN=C2)C=C1 |
C15H16O2 | COCC1=CC=C2C(C)=CC=C(C(C)=O)C=C12 |
C30H50O | CC1(C)CC[C@]2(C)CC=C3[C@]4(C)CC[C@H]5[C@](C)(CO)CCC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1 |
C13H21N3O4 | COCC(=O)N[C@H]1CCN2C(=O)[C@@H](C(C)C)NC(=O)[C@H]12 |
C29H52O3 | CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C |
C19H32O8 | C[C@@H](O)CC[C@H]1C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(=O)CC1(C)C |
C18H12O9 | CC1=CC(O)=C(C(=O)O)C2=C1C(=O)OC1=C(C)C3=C(C(=O)OC3)C(O)=C1O2 |
C16H24O3S2 | OC(C[C@H](O)CCOCC1=CC=CC=C1)C1SCCCS1 |
C15H26O2 | CC1=C[C@@H]2[C@H](C(C)C)CC[C@](C)(O)[C@H]2C[C@@H]1O |
C30H52Br2O6 | CC(O)(CC[C@@H]1OC(C)(C)[C@H](Br)CC[C@@]1(C)O)[C@H]1CC[C@@H]2O[C@]3(C)CC[C@H](Br)C(C)(C)O[C@H]3CC[C@@]2(C)O1 |
C60H116O6 | CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC |
C25H34N3O7P | CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)P(=O)(O)O |
C21H31NO3 | C/C(=N/O)C1=CC[C@H]2[C@H]3CC=C4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@@H]3CC[C@]12C |
C16H24N2O6S | COCC(=O)NC[C@H]1OC[C@@H](NCC2=CC=C(S(C)(=O)=O)C=C2)[C@@H]1O |
C22H32N4O3 | CC(=O)NCCC(=O)N1CC2(CN(CCC3=CC=CC=C3)C[C@@H]3C[C@@H](O)CN32)C1 |
C55H96O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC |
C24H32N2O3 | CCCCCCCCCC(=O)NC1=CC=C(C(=O)NC2=CC=CC(OC)=C2)C=C1 |
C53H102O6 | CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC |
C33H50O9 | C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(C[C@H]([C@H](C)OC(=O)CCCCCCCCCCCCC)C(=O)O3)[C@]1(C)[C@@H]2O |
C16H16O5 | COC1=C(O)C(C=O)=C2C(=O)C=C(C)C(=O)C2=C1C(C)C |
C23H32O4 | CC(C)C1=CC=C2C(=C1)CC[C@H]1[C@](C)(COC(=O)CC(=O)O)CCC[C@]21C |
C15H20N2O4 | COCCNC(=O)C1=CC2=C(OC)C=CC(OC)=C2N1C |
C50H96O6 | CC(C)CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C |
C17H24O3 | CC(=O)O/C=C1/C(C=O)=CC[C@H]2C(C)(C)CCC[C@]12C |
C16H22Cl3N | CC1(C)C2CCC(/C=C\N=C(Cl)Cl)=C[C@@]2(C)CC[C@@H]1Cl |
C20H32O2 | C=C[C@]1(C)C=C2[C@H](O)C[C@H]3C(C)(C)CC[C@@H](O)[C@]3(C)[C@H]2CC1 |
C20H21N3O3S | COC1=CC=C(C(=O)NC(=S)N2C[C@H]3C[C@@H](C2)C2=CC=CC(=O)N2C3)C=C1 |
C21H32O3 | C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=C1C[C@H](OC)OC1=O |
C27H50N6O7 | CCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O |
C16H18O6 | CCC1=C(C)C(O)=C(CC2=C(O)C(C)=C(C)OC2=O)C(=O)O1 |
C36H60O9 | C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[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 |
C20H13NO7 | CN1C=CC2=CC3=C(C=C2C(=O)[C@]12C(=O)OC1=C2C=CC2=C1OCO2)OCO3 |
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