MATERIAL SUPLEMENTARIO DE Y. MACHADO et col.
481
Material Suplementario 2:
SMILES de los 154 compuestos seleccionados por similitud molecular con un
score fusionado
(
sf)
> 66%.
Smiles
Nombre
C1(=C[C@H]([C@H]([C@@H](C1)O)O)O)C(=O)O
SHIKIMIC ACID
[nH]1c(=O)c(c[nH]c1=O)F
FLUOROURACIL
c1(cc(c(c(c1)O)C(=O)/C=C/c1cc(c(cc1)O)OC)OC)OC
2',4-DIHYDROXY-3,4',6'-
TRIMETHOXYCHALCONE
c1(cc(c(c(c1)O)C(=O)/C=C/c1cc(c(cc1)OC)O)OC)OC
2',3-DIHYDROXY-4,4',6'-
TRIMETHOXYCHALCONE
N1C(=O)C(=O)C(=O)NC1=O
ALLOXAN
c12c(c(c(=O)oc1c(c1c(c2OC)C=CC(O1)(C)C)CC=C(C)C)c1ccc(cc1)O)O
LONCHOCARPIC ACID
c1(c(c(cc(c1)Cl)Cl)[O-])Sc1c(c(cc(c1)Cl)Cl)[O-]
BITHIONATE SODIUM
[C@@]12(C3=CC(=O)O[C@H]([C@@]3(CCC1C1(C(=O)[C@@H](C(=O)C([C@@H]1CC(=O)O)(C)C)
C2)C)C)c1cocc1)O
8-HYDROXYCARAPINIC ACID
c12c(=O)c(coc1c1c(c(c2O)CC=C(C)C)OC(C=C1)(C)C)c1cc(c(cc1)O)O
POMIFERIN
c1(ccc(c(c1)O)C(=O)/C=C/c1cc(c(cc1)OC)OC)O
2',4'-DIHYDROXY-3,4-
DIMETHOXYCHALCONE
c1(Cc2c(c(cc(c2O)Cl)Cl)Cl)c(c(cc(c1O)Cl)Cl)Cl
HEXACHLOROPHENE
c1(Cc2c(ccc(c2)Cl)O)c(ccc(c1)Cl)O
DICHLOROPHENE
[C@@]12(C[C@H](OC(=O)[C@@H]1CC[C@@]1(C2C(=O)[C@H](CC1C(=O)OC)OC(=O)C)C)c1cocc
1)C
SALVINORIN A
c1(C(=O)[C@@H](c2ccc(cc2)OC)C)c(cc(cc1)O)O
ANGOLENSIN (R)
c12C(=O)c3c(C(=O)c1ccc(c2O)O)cccc3
ALIZARIN
c12c(C(=O)c3c(C1=O)c(c(cc3O)C)O)c(c(cc2O)C)O
1,4,5,8-TETRAHYDROXY-2,6-
DIMETHYLANTHROQUINONE
c12C(=O)c3c(C(=O)c1ccc(c2O)O)c(ccc3O)O
QUINALIZARIN
c1(ccc(c(c1)O)C(=O)/C=C/c1ccc(cc1)OC)O
2',4'-DIHYDROXY-4-
METHOXYCHALCONE
c12c(c3c(cc1CC[N+](=C2)C)OCO3)OC
COTARNINE CHLORIDE
