Mrv0541 02231216502D          

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M  END
> <DATABASE_ID>
DB03296

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N[C@H]1[C@H](O)C[C@@](O[C@H]2[C@@H](O)[C@H](CO)O[C@@H](O[C@@H]3[C@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)(O[C@@H]1[C@@H](O)[C@H](O)CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H39NO19/c1-6(28)24-11-7(29)2-23(22(37)38,42-18(11)12(31)8(30)3-25)43-19-13(32)9(4-26)40-21(16(19)35)41-17-10(5-27)39-20(36)15(34)14(17)33/h7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38)/t7-,8-,9+,10+,11+,12+,13+,14-,15-,16+,17-,18+,19+,20-,21+,23+/m1/s1

> <INCHI_KEY>
InChIKey=CILYIEBUXJIHCO-ZPXYJZJDSA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
58.51451474179587

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_EXACT_MASS>
633.211628071

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H39NO19

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,5S,6S)-2-{[(2S,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.69

> <JCHEM_LOGP>
-7.105608810333331

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MASS>
633.5511

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.24183252190428

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.837864781337941

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6326129507222547

> <JCHEM_POLAR_SURFACE_AREA>
335.08

> <JCHEM_REFRACTIVITY>
128.608

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lactose sialic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03296

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lactose Sialic Acid

$$$$