formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C36H49NO10 | CC1=C(NC(=O)/C(C)=C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)O)C(=O)C2=CC(C)=C(O)C=C2C1=O |
C36H36O19 | O=C(/C=C/C1=CC=C(O)C=C1)OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(C4=CC(O)=C(O)C(O)=C4)=C(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)C=C23)[C@H](O)[C@@H](O)[C@@H]1O |
C33H34N4O3 | CCCCCCNC(=O)C1=CC=CC=C1N1C(=O)[C@@H]2CC3=C(NC4=CC=CC=C34)C(C3=CC=CC=C3C)N2C1=O |
C14H20O2 | CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1 |
C32H48O5 | CC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O |
C12H23N3O6 | N[C@@H]1CC(=O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](N)C[C@@H]1N |
C36H62OS | CCCCCCCCC(=O)S[C@H]1CC[C@@]2(C)C(=CCC3C4CCC(CCCCCCCC)[C@@]4(C)CCC32)C1 |
C48H80O18 | C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C)CO[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 |
C52H100O6 | CC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C |
C18H29N3O5 | COC(=O)[C@H]1CN(C(=O)N2CCOCC2)CCN1C(=O)C1CCCCC1 |
C23H32O6 | C[C@]12CCC(=O)CC1CC[C@H]1C3CC[C@@]4(OCOC45COCO5)[C@@]3(C)CC(=O)[C@H]12 |
C60H116O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC(C)C |
C58H112O6 | CC(C)CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C |
C28H34O4 | COC1=C(C)C(O)=C(C)C(O)=C1C(=O)[C@@H]1CC=C(CCC=C(C)C)C[C@H]1C1=CC=CC=C1 |
C16H35N | CCCCCCCCCCCCCCN(C)C |
C41H56O7 | CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](OC(=O)/C=C\C3=CC=CC=C3)CC[C@]2(C)[C@H]2CC[C@]34C[C@]3(CC[C@H]4[C@H]3C[C@@H]([C@H]4OC4(C)C)O[C@@H]3O)[C@@]21C |
C22H22N2O5 | COC1=CC=C(N2CCN(CC3=CC(=O)OC4=CC5=C(C=C34)OCO5)CC2)C=C1 |
C13H17N3O | C/N=C1/C/C(=N\C)C2=CC=CC=C2[C@@H](O)N1C |
C18H22O7 | CC1(C)O[C@H]2[C@@H](O1)[C@@H](C(=O)OC1=CC=CC=C1)O[C@@H]1OC(C)(C)O[C@@H]12 |
C28H37N3O4 | CCCCN1C(=O)[C@H]2[C@@H](C(=O)NC3=CC=C(C)C(C)=C3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 |
C46H88O6 | CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C |
C42H55NO16 | CC[C@@]1(O)C[C@H](OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(O)C(C)O4)C(C)O3)C(C)O2)C2=C(C=C3C(=O)C4=C(O)C=CC(O)=C4C(=O)C3=C2O)[C@H]1C(=O)OC |
C37H68O7 | CCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H]2CC[C@@H]([C@@H](O)CCCCCCCCCCCC[C@@H]3C(=O)O[C@H](C)[C@@H]3O)O2)O1 |
C14H20O10 | OC[C@@H]1O[C@H](O[C@@H]2OC=C[C@]3(O)[C@H]2[C@H]2O[C@H]2[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O |
C35H34N2O5 | COC1=CC2=C3C4=C1OC1=CC5=C(C=C1O4)[C@H](CC1=CC=C(O)C(=C1)OC1=CC=C(C=C1)C[C@@H]3N(C)CC2)N(C)CC5 |
C10H8O2 | CC1=CC(=O)OC2=CC=CC=C12 |
C20H16O3 | COC1=CC=C(C2(O)C3=CC=CC=C3OC3=CC=CC=C32)C=C1 |
C52H86O22 | COC1(CC[C@@H](C)COC2OC(CO)C(O)C(O)C2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C |
C23H22N4O3 | COC(=O)C1=CC=C2C(=C1)N=C1COC[C@H](CNCC3=CN=C4C=CC=CC4=C3)N12 |
C67H112O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC |
C18H22N4O4 | CC1=CC=CC(OC[C@H]2C[C@@H](NC(=O)NC3=CC=CN=C3)[C@H](O)[C@@H]2O)=N1 |
C21H18O6 | C=CCOC(=O)COC1=CC=C2C(C3=CC=C(OC)C=C3)=CC(=O)OC2=C1 |
C28H32O16 | COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C([C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5O)[C@@H](O)[C@H](O)C4O)=C3O2)=CC=C1O |
C54H86O24 | C=C[C@@](C)(CC/C=C(\C)C(=O)O[C@H]1[C@H](O[C@@](C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@@](C)(C=C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H]2C)O[C@H](CO)[C@@H](O)[C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C23H40N2 | C[C@@H]1CC(C[C@H]2CCC[C@@H]3C[C@@H](C)C[C@@H](C)N23)=C2CCCN(C)[C@@H]2C1 |
C69H118O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC |
C20H37N3O4.ClH | CCC(C)[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)C(C)CC)CC1.Cl |
C15H22O3 | CC1=CC(O)=C([C@H](C)CCC(=O)C(C)C)C(O)=C1 |
C39H70O5 | CCC=CCC=CCC=CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC |
C60H64O34 | O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)=C(O)C(O[C@@H]3O[C@@H](COC(=O)/C=C/C4=CC=C(O[C@@H]5O[C@H](COC(=O)/C=C/C6=CC=C(O)C=C6)[C@@H](O)[C@H](O)[C@H]5O)C=C4)[C@@H](O)[C@H](O)[C@H]3O)=C2)[C@H](O)[C@@H](O)[C@@H]1O |
C35H47N7O8 | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC1=O |
C20H30O4 | CC(C)[C@@]12C=C3CC[C@@H]4[C@](C)(CCC[C@]4(C)C(=O)O)[C@]3(CC1)OO2 |
C63H116O6 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
C30H48O4 | CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 |
C11H18N2O5S2 | C=CCSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O |
C34H44N4O5 | COC1=CC=C2C(=C1OC)C(=O)N1C3=CC=CC=C3C(=O)N(CCCCCC(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)C21 |
C15H20O4 | C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/CO)C[C@@H](O)[C@H]12 |
C15H24N2O2 | O=C1CCC[C@@H]2[C@H]3CCC[N@+]4([O-])CCC[C@@H](CN12)[C@@H]34 |
C21H24O3 | C[C@@H]1CCC(=O)[C@H](C)[C@@]1(C)CCC1=CC=C2C(=O)C=CC(=O)C2=C1 |
C50H74O4 | CC(C)=CC[C@@H]([C@H]1O[C@@H]1/C(C)=C/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O)C(C)(C)O |
C18H29NO3 | CCCCOC[C@H]1C[C@@H](CC#CCN2CCCCC2)C(=O)O1 |
C31H60O5 | CCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCC |
C15H20O4 | CC(=O)OCCC(C)=C[C@H](O)[C@H](O)C1=CC=CC=C1 |
C17H16N3O3 | CC1=CN2C=C(C)[N+](CC(=O)C3=CC=C([N+](=O)[O-])C=C3)=C2C=C1 |
Mo.2H2O.O | O=[Mo+6](O)O |
C21H24O9 | COC1=CC=C(C=CC2=CC(O)=CC(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1O |
C22H22N4O4 | COC1=CC=C2C=NN(CC(=O)NCCC3=CNC4=CC=CC=C34)C(=O)C2=C1OC |
C20H18N2O3S | O=C(C1=CC=CO1)N1C[C@H]2C[C@H](C1)C1=C(C3=CC=CS3)C=CC(=O)N1C2 |
C18H14O3 | C=CCC1=CC2=C(C=C1O)C(=O)C=C(C1=CC=CC=C1)O2 |
C26H40O12 | C/C(=C\CC[C@@H](C)CCO)C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)O)[C@H]3CC[C@](C)(O)[C@@H]23)[C@@H](O)[C@@H](O)[C@@H]1O |
C50H101NO5 | CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCCC(C)CC |
C24H29NO7 | COC1=CC2=C(CCC(C)(C)O2)C2=C1C(C)=C(CC(=O)N1CCC[C@@H](C(=O)O)C1)C(=O)O2 |
C15H14O2 | C[C@@H]1OC2=CC=CC=C2O[C@H]1C1=CC=CC=C1 |
C21H20O10 | O=C1C(C2=CC=C(O)C(O)=C2)=COC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C12 |
C22H16N4O3 | O=C(C1=NN[C@@H]2C(=O)N(CC3=CC=CC=C3)C(=O)[C@H]12)C1=CC=C2C=CC=CC2=N1 |
C43H72O5 | CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCC=CCCCCCC |
C21H31N3O4S | CSCC[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)C2=CC=CC=C2)CC1 |
C15H21N | C/C=C/C1=C2CC[C@H]3CCCC(=C1CC)N23 |
C23H30O11 | O=C1CCC(O)(CCO[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H](O)[C@H](O)[C@H]2O)CC1 |
C25H24O11 | C/C=C/C(=O)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O |
C11H12N2O2 | O=C1CCN(CC2=CC=CC=C2)C(=O)N1 |
C19H30N2O6 | CCOC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCCCOC(C)C |
C63H114O6 | CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC |
C26H25NO6 | CC1=COC2=C(C)C3=C(C=C12)C(C)=C(CCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)C(=O)O3 |
C24H21NO7 | CC1=COC2=CC3=C(C=C12)C(C)=C(CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)C(=O)O3 |
C53H102O6 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC |
C19H17NO5 | COC1=CC=C([C@H]2NC(=O)C(O)=C2C(=O)C2=CC=CC=C2)C=C1OC |
C22H22O12 | COC1=CC(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)=C2C(=O)C(O)=C(C3=CC=C(O)C(O)=C3)OC2=C1 |
C27H20O5 | CC1=C(CC(=O)O)C(=O)OC2=C(C)C3=C(C=C12)C(C1=CC=C(C2=CC=CC=C2)C=C1)=CO3 |
C16H22O12 | CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)O |
C13H16O10 | O=C(OC[C@H]1O[C@H](O)[C@](O)(CO)[C@@H]1O)C1=CC(O)=C(O)C(O)=C1 |
C28H44O4 | C=C(C(=O)C[C@@H](C)[C@H]1CC[C@@H]([C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO)C(C)C |
C33H40N4O8S | COC(=O)C1=C(C)SC(NC(=O)CCCCCNC2=CC=C3C(=CC2=O)[C@@H](NC(C)=O)CCC2=CC(OC)=C(OC)C(OC)=C23)=N1 |
C54H84N10O12 | C=C1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C[C@@H](C)CC)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)[C@H](C)C(=O)N[C@@H](C(=O)OC)CCC(=O)N1C |
C33H42O18 | C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C[C@H](C5=CC=C(O)C=C5)OC4=C3)O[C@H](CO[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O |
C33H60O2 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 |
C17H26O4 | CC1=C(O)C=C(O)C2=C1C[C@@H](CCCCC[C@@H](C)O)OC2 |
C47H75N11O19 | CCCCCCCCCCC[C@H](O)[C@H](O)[C@H](O)C[C@@H]1CC(=O)N[C@H](CO)C(=O)N[C@H]([C@H](O)C2=CC=C(O)C=C2)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@H](O)C(N)=O)C(=O)N1 |
C19H30O | C[C@@]12CCC[C@@H]1[C@@H]1CC[C@@H]3CC(=O)CC[C@]3(C)[C@@H]1CC2 |
C25H24O12 | CC(=O)OC[C@H]1O[C@@H](C2=C(O)C=C3OC(C4=CC=C(O)C=C4)=CC(=O)C3=C2O)[C@H](OC(C)=O)[C@@H](O)[C@@H]1O |
C17H18ClN3O4 | O=C(O)CCC(=O)NC[C@H]1CN2C(C3=CC=C(Cl)C=C3)=CN=C2CO1 |
C33H44O7 | CC[C@@H](C)C(=O)O[C@@H]1[C@@H](OC(=O)C2=CC=CC=C2)[C@]2(C)[C@H](C(C)=O)CC[C@@]23O[C@]32CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@@H]12 |
C22H30O6 | COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@H](O)C[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C |
C29H46N2O11 | CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)C(=O)N[C@H](C(=O)O)C(C)O |
C36H41NO9 | CCOC(=O)C1=C/C(=C2\CCC(=O)[C@H](C3=CC4=CCN=C4C=C3)C2)C2=C(OC)C3=C(O[C@H]([C@@](C)(O)CCCCO)C3)C(CO)=C2O1 |
C18H18O3 | CC1=C(C)[C@H](C2=CC=C(O)C=C2)O[C@H]1C1=CC=C(O)C=C1 |
C9H11NO2 | NCCC1=CC=C2OCOC2=C1 |
C36H52O12 | CCCCCCCCCCCCCCCC1=CC(O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)=CC(O)=C1C(=O)OC1=CC(C)=C(C(=O)O)C(O)=C1 |
C21H20O13 | O=C1C=C(C2=CC(O)=C(O)C(O)=C2)OC2=CC(O)=C(O)C(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C12 |
C31H28N2O9 | COC1=CC=C(/C=C2\OC3=CC(OCC(=O)N[C@H](CC4=CNC5=CC=CC=C45)C(=O)O)=CC=C3C2=O)C(OC)=C1OC |
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