Mrv1909 01152019072D          

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M  END
> <DATABASE_ID>
DB04268

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@H](OC4=CC5=C(C=C4)C(C)=CC(=O)O5)[C@H](N([H])C(C)=O)[C@H]3O)[C@H](N([H])C(C)=O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H47N3O18/c1-12-7-22(44)50-18-8-16(5-6-17(12)18)49-32-24(36-14(3)42)28(47)30(20(10-39)52-32)55-34-25(37-15(4)43)29(48)31(21(11-40)53-34)54-33-23(35-13(2)41)27(46)26(45)19(9-38)51-33/h5-8,19-21,23-34,38-40,45-48H,9-11H2,1-4H3,(H,35,41)(H,36,42)(H,37,43)/t19-,20-,21-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+/m1/s1

> <INCHI_KEY>
BNYGKUQXGBVTRE-ITRNKESMSA-N

> <FORMULA>
C34H47N3O18

> <MOLECULAR_WEIGHT>
785.7463

> <EXACT_MASS>
785.285461715

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.616781507653533e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
77.71003733057721

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-acetamido-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-4.8946560670000006

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.026308361421432

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.607191053665563

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813346293221326

> <JCHEM_POLAR_SURFACE_AREA>
310.58999999999986

> <JCHEM_REFRACTIVITY>
178.08639999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04268

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03186

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methylumbelliferyl chitotriose

> <SYNONYMS>
Methyl-umbellifertl-N-acetyl-chitotriose

$$$$