formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C26H32O8 | CCCCOC(=O)[C@H]1[C@H](C2=CC=C(O)C(O)=C2)[C@H](C(=O)OCCCC)[C@H]1C1=CC=C(O)C(O)=C1 |
C15H22O3 | CC1=C2C[C@@]3(C)[C@H](CC[C@H](O)[C@@H]3C)C[C@H]2OC1=O |
C22H28O4 | CC(=O)OC1=CC=C2C(=C1)CC[C@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CCC21OCCO1 |
C27H46O | CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C |
C15H26O | C=C1CC[C@@H](C(C)C)[C@@H]2C[C@H](C)[C@H](O)C[C@@H]12 |
C22H22O13 | COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)C2=C1O |
C13H19NO5 | CC1=CC=C(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C1 |
C19H19NO6S | CSC[C@H](NC(=O)CC1=C(C)C2=CC3=C(C=C2OC1=O)OC=C3C)C(=O)O |
C60H48O24 | OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O)=C1)[C@H](O)[C@H]2C1=C(O)C=C2O[C@@]3(C4=CC=C(O)C(O)=C4)OC4=C(C5=C(C(O)=C4)[C@H](C4=C(O)C=C(O)C6=C4O[C@H](C4=CC=C(O)C(O)=C4)[C@H](O)C6)[C@@H](O)[C@@H](C4=CC=C(O)C(O)=C4)O5)[C@@H](C2=C1O)[C@H]3O |
C27H28O7 | C[C@H]1CCCC(=O)CCCC=CC2=CC3=C(C(O)=C2C(=O)O1)[C@H](C1=CC=CC(O)=C1)CC(=O)O3 |
C20H20O5 | CC1=C[C@H]2C3=C(OC(C)(C)[C@H]2CC1)C(=O)C1=C(O)C=C(O)C=C1C3=O |
C22H30O14 | COC1=CC(/C=C/C(=O)OC[C@@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O |
C15H22O | C=C(C)[C@H]1C[C@@]2(C)C(=CCC[C@@H]2C)CC1=O |
C16H20N4O3 | CN(C)C1=CC=C(C(=O)N2CCN3C(=O)CNC(=O)[C@H]3C2)C=C1 |
C55H106O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC |
C52H84O21 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O |
C27H36N2O | CC(C)C1=CC=C2C(=C1)CC[C@@H]1[C@](C)(CNC(=O)NC3=CC=CC=C3)CCC[C@]21C |
C23H22N4O2 | O=C(NC1=CC=CC=C1)N1C[C@@H]2C[C@H](C1)C1=CC=C(C3=CC=CN=C3)C(=O)N1C2 |
C24H36O9 | CC(=O)OC(C)[C@@](C)(O)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@H]2[C@]1(C)OC(C)=O |
C18H23NO3 | COC1=CC=C(CCNCC2=CC=C(OC)C(OC)=C2)C=C1 |
C13H14Br2N2O6 | COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCC(=O)O)=NO2 |
C10H16O3 | C[C@@H](C(=O)O)C1=CCC(C)(O)CC1 |
C42H64Cl2O11 | CCCC[C@H]1CCC[C@@H](Cl)C[C@@H](OC)C2=CC(O)=C(C(OC3OC(CO)C(O)C(O)C3O)=C2)[C@@H](CCCC)CCC[C@@H](Cl)C[C@@H](OC)C2=CC(O)=C1C(O)=C2 |
C17H20O5 | COC1=CC([C@@H](O)[C@H](C)OC2=CC=CC=C2OC)=CC=C1O |
C20H24N2O5 | CC1=CC(OCC(=O)N2CCC(C(N)=O)CC2)=C2C(C)=C(C)C(=O)OC2=C1 |
C31H28N2O4 | CC1=C(CC(=O)N2CCCC[C@H]2C2=CC=CN=C2)C(=O)OC2=C(C)C3=C(C=C12)C(C1=CC=CC=C1)=CO3 |
C25H24O11 | C/C=C/C(=O)OCC1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)[C@@H](O)[C@@H]1O |
C29H48O2 | C[C@H]1C(=O)CC[C@@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(O)CC[C@]4(C)[C@@H]3CC[C@@]21C |
C20H30O6 | CC(CO)C1=C2[C@H]3C[C@H]4O[C@](O)([C@H](O)[C@@H]4CO)[C@]3(C)CC[C@@]2(C)CC1=O |
C20H24O4 | CC(=O)O[C@@H]1C[C@]2(C)C(=O)CC[C@@H]2[C@H]2CCC3=CC(O)=CC=C3[C@H]21 |
C48H72N2O7 | CCCCCC[C@@]12[C@@H]3CC[C@@H]4C[C@]5(C)[C@@H]([C@@]6([C@H]7O[C@@H]7[C@](C)(O)[C@](C)(CO)CCC7=CC=[NH+]C(N)=C7)C[C@H](C)CCO6)C[C@@H]6CCC(=C([C@H]41)[C@]65O)C(=O)[C@@H]2C[C@@H](O)C3 |
C25H20ClNO5 | COC1=CC(OC)=C(N2COC3=CC=C4C(C5=CC=CC=C5)=CC(=O)OC4=C3C2)C=C1Cl |
C21H25N3O4 | C=CC(C)(C)[C@@]12C=C(OC)C(=O)N3[C@@H](C)C(=O)N[C@]31N(OC)C1=CC=CC=C12 |
C28H38O7 | COC1=CC(CC[C@H](CC(=O)C[C@H](CCC(C)C)C2=CC=C(O)C(OC)=C2)OC(C)=O)=CC=C1O |
C20H21N5O2 | CC(=O)NC1=CC=C(CN2CC[C@H](C3=NN=C(C4=CC=CN=C4)O3)C2)C=C1 |
C23H16BrClO4 | CC1=C(OC2=CC=CC=C2Br)C(=O)C2=CC=C(OCC3=CC=CC=C3Cl)C=C2O1 |
C18H16O5 | CC(C)=CCC1=CC(O)=C2C(=O)C3=CC=CC(O)=C3OC2=C1O |
C9H14O7 | O=C(O)CCCC[C@@](O)(CC(=O)O)C(=O)O |
C22H30N2O5 | COC1=CC=C(NC(=O)CCN(C)CCC2=CC=C(OC)C(OC)=C2)C(OC)=C1 |
C59H100O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC |
C27H44O7 | CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@]12C |
C17H24O5 | CC(=O)O[C@@H]1C[C@H]2O[C@@]2(C)C[C@@H]2OC(=O)[C@@H](C)[C@@H]2C/C=C\1C |
C36H64O13S.Na | CO[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(C2)[C@H](O)C[C@]2(O)C3CC[C@@]3(C)C2[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@@H]3[C@H](C)CC[C@H](CCO)C(C)C)OC[C@@H](OC)[C@@H]1O.[Na+] |
C21H20O3 | C=C(C)C1CC2=C(C=C(OC)C3=C2O[C@H](C2=CC=CC=C2)C=C3)O1 |
C14H20O6 | C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)[C@@H](O)/C=C/C(=O)O1 |
C35H52O6 | CC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)O[C@@](CC=C(C)C)(C(=O)[C@@H](C(=O)C(C)C)[C@]1(C)C/C=C/C(C)(C)O)C2=O |
C25H16O10 | O=C(O)CC1=C(C2=CC=C(O)C=C2)OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C(O)=C4)OC3=C12 |
C26H20O3 | CC1=CC=C(C2=COC3=CC4=C(C=C23)C(C)=C(CC2=CC=CC=C2)C(=O)O4)C=C1 |
C22H24N4O3 | CC(C)C1=CC=C(N2C(=O)[C@@H]3C[C@@H](NC(=O)C4=CC=NC=C4)CCN3C2=O)C=C1 |
C23H31NO4 | COC1=CC=C(CNCC2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)C4C[C@H]23)C=C1 |
C19H17NO4 | COC1=CC2=C(C=C1O)C1=CC3=CC=C(OC)C(=O)C3=CN1CC2 |
C24H36O7 | CC1=CC(O)(C[C@H](C)CCC/C(C)=C/CCC(O)CCCC2=CC(O)OC2=O)OC1=O |
C26H32O8 | C=C1[C@@H]2CC[C@@H]3[C@](C2)(C(=O)[C@@H](OC(C)=O)[C@@H]2C(C)(C)C=CC(=O)[C@@]32COC(C)=O)[C@@H]1OC(C)=O |
C48H75NO17 | CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)[C@@H]7C[C@]6(C(=O)O7)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O |
C31H48O9 | C/C=C(/C)C(=O)O[C@@H]1[C@@H](O[C@H]2O[C@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]2O)C[C@]2(C)[C@H](CCC(C)=O)C(C)=CC[C@@H]2C1(C)C |
C46H88O6 | CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)C |
C10H14Br2Cl2O | C[C@@](Br)(CCl)[C@@H]1C[C@H](Cl)[C@](C)(/C=C/Br)O1 |
C44H84O6 | CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCC(C)C |
C48H77N15O11 | CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O |
C47H76O16 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC=C7[C@@H]8CC(C)(C)C[C@@H](O)[C@]8(C)CC[C@@]7(C)[C@]6(C)CC[C@H]5C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
C9H7NO2 | CC1=CC=CC2=C1C(=O)NC2=O |
C24H25N3O3 | COC1=CC=CC=C1C1C2=C(C[C@H]3C(=O)N(C(C)C)CC(=O)N13)C1=CC=CC=C1N2 |
C38H44O12 | C=C[C@]1(C)C(=O)[C@]2(O)[C@@H](OC(C)=O)C[C@H]3C(C)(C)[C@H](O)[C@H](OC(C)=O)[C@H](OC(=O)C4=CC=CC=C4)[C@]3(C)[C@H]2[C@H](OC(=O)C2=CC=CC=C2)[C@@H]1O |
C14H12O3 | CC1=CC(=O)OC2=C1C=C(C)C1=C2C(C)=CO1 |
C8H15NO4 | COC(=O)CCCC[C@H](N)C(=O)O |
C9H14N4O4 | O=C(O)CCCCN1C(=O)N[C@H]2NC(=O)N[C@H]21 |
C29H42O9 | CC(C)[C@H]1CC[C@@](O)(COC(=O)/C(=C/[C@H]2C=C(CO)CC[C@H]2C(C)C)CO)[C@@H]2C(=O)OCC(C(=O)O)=C[C@@H]12 |
C25H22O9 | COC1=CC([C@@H]2OC3=C(O)C=CC([C@H]4CC(=O)C5=C(O)C=C(O)C=C5O4)=C3[C@H]2CO)=CC=C1O |
C11H19N3O2 | NC(=O)CN1CC[C@H]2CNCC[C@H]2CC1=O |
C18H26O5 | CCCCCC1=CC(OC)=C2C[C@H](O)C(C)(C)OC2=C1C(=O)O |
C20H24O6 | C/C=C(/C)C(=O)O[C@]1(C)C(=O)O[C@H]2[C@@H]3C(C)=CC(=O)C3=C(C)C[C@H](O)[C@H]21 |
C21H28O9 | C=C1[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3C[C@H](O)C(=C)[C@@H]2C[C@@H]1O[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)O[C@H]1CO |
C27H30O16 | O=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)=C(C2=CC=C(O)C(O)=C2)OC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C12 |
C22H21NO4 | COC1=CC=C(C(=O)NC2=CC=C(OCC3=CC=CC=C3)C=C2)C=C1OC |
C15H20O3 | CC1=CC[C@]23O[C@]2(C)CC[C@@H]2[C@H](OC(=O)[C@H]2C)[C@@H]13 |
C22H27NO4 | C=C1C[C@@]23CC(=O)[C@@H]4C5(C)CCC[C@@]46[C@@H]2C(=O)[C@H]1C[C@@H]3[C@H]6N(CCO)C5=O |
C24H17Cl3N2O | O=C(C1=CC=C(Cl)C(Cl)=C1)N1CCC2=C(NC3=CC=CC=C23)[C@@H]1C1=CC=C(Cl)C=C1 |
C6H8N2OS2 | CSC1=NC(N)=C(C(C)=O)S1 |
C22H22N4O4 | O=C(N[C@@H]1CO[C@@H]2[C@@H]1OC[C@@H]2N1C=C(COC2=CC=CC=C2)N=N1)C1=CC=CC=C1 |
C32H46O9 | CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]45CC[C@H](C6=CC(=O)OC6)[C@@](C)(CC[C@@H]43)C5=O)C2)[C@H]1OC(C)=O |
C136H98O88 | O=C(O[C@@H]1[C@@H](OC(=O)C2=CC(OC3=CC4=C(C(O)=C3O)C3=C(C=C(O)C(O)=C3O)C(=O)OC[C@@H]3O[C@@H](O)[C@H](OC(=O)C5=CC(O)=C(O)C(O)=C5OC5=CC6=C(C(O)=C5O)C5=C(C=C(O)C(O)=C5O)C(=O)OC[C@@H]5O[C@@H](O)[C@H](OC(=O)C7=CC(OC8=CC9=C(C(O)=C8O)C8=C(C=C(O)C(O)=C8O)C(=O)OC[C@@H]8O[C@@H](O)[C@H](OC(=O)C%10=CC(O)=C(O)C(O)=C%10)[C@@H](OC(=O)... |
C24H41N7O11 | CC(=O)N[C@H](CCCN(O)C(C)=O)C(=O)N[C@H](CO)C(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(C)=O)NC1=O |
C18H21N3O3S | COCCN1C(=O)[C@@H]2C[C@@H](CN2CC2=NC=CS2)OC2=CC=CC=C21 |
C5H12OS | CSCC[C@@H](C)O |
C25H31Cl3O6 | CC1(C)O[C@@]2(C[C@@H]3C(C)(C)[C@@H](Cl)CC[C@]3(C)O)C(=O)C3=CC(O)=CC(O)=C3C(=O)[C@]2(Cl)C[C@H]1Cl |
C47H71NO3 | C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@@]2(O)[C@@H]1CC2(CCCC2)C[C@]2(CC[C@H](CC3=CC=CC=C3)C2)C1 |
C35H30N2O6 | CC1=C(C(=O)OC2=CC=CC=C2)[C@]2(C)[C@@H]3C(=O)N(CC4=CC=CC=C4)C(=O)[C@H]3[C@H]1[C@H]1C(=O)N(CC3=CC=CC=C3)C(=O)[C@@H]12 |
C19H20O2 | C=CC1=CC(OC)=C(C)C2=C1C1=CC=C(O)C(C)=C1CC2 |
C28H42O4 | CCCCCCCCCCC#CCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC |
C19H34O9 | C[C@@H](/C=C/[C@@H]1C(C)(C)C[C@@H](O)[C@@H](O)[C@]1(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C83H152O33 | CO[C@H]1[C@H](O[C@@H](CCCCCCCCCCCCCCC[C@H]2CC(=O)OC[C@H]3O[C@@H](O[C@H](CCCCCCCCCCCCC[C@@H](CCCCC[C@@H](C)O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4OC)CC(=O)OC[C@H]4O[C@H](O2)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)CCCCC[C@@H](C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2OC)O[C@H](CO)[C@H](O)[C@@H]1O |
C30H46O4 | CC1(C)C(=O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(CO)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 |
C21H34O3 | C=CCCCCCCC#CCCCCCC[C@@H]1C(=O)O[C@@H](C)[C@H]1O |
C11H14NO7P | O=C(O)CCCC[P@@](=O)(O)OC1=CC=C([N+](=O)[O-])C=C1 |
C27H38O8 | CC[C@H](C)C(=O)O[C@]12[C@H](OC(C)=O)[C@H](C)[C@]3(O)[C@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C |
C27H30O10 | COC1=CC=C(C2=C(O[C@@H]3O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]3O)C(=O)C3=C(O)C=C(O)C(CC=C(C)C)=C3O2)C=C1 |
C25H33N3O3S | CC1=CC=C(S(=O)(=O)NC2=CC=C3[C@@H]4C[C@@H](CN(CC5CCCCC5)C4)CN3C2=O)C=C1 |
C19H36O3 | CCCCC(=O)CCCCCCCCCCCCC(=O)OC |
C23H25N3O2 | CC1=CC=C2C(C(=O)CN3C[C@H]4C[C@@H](C3)C3=CC=CC(=O)N3C4)=C(C)NC2=C1 |
C15H22O4 | C=C1C(=O)OC2C1CC[C@]1(C)C2[C@](C)(O)CC[C@H]1O |
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