Mrv2304 09122315582D          

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M  END
> <DATABASE_ID>
DB18104

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CC[C@@H]([C@H](O)C1)C1=C2OC(=CC(=O)C2=C(O)C=C1OP(O)(O)=O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C21H21ClNO8P/c1-23-7-6-12(16(26)10-23)19-18(31-32(27,28)29)9-15(25)20-14(24)8-17(30-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,16,25-26H,6-7,10H2,1H3,(H2,27,28,29)/t12-,16+/m0/s1

> <INCHI_KEY>
YRNFLVUMZIRYKY-BLLLJJGKSA-N

> <FORMULA>
C21H21ClNO8P

> <MOLECULAR_WEIGHT>
481.82

> <EXACT_MASS>
481.0693313

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0027629916611147

> <JCHEM_AVERAGE_POLARIZABILITY>
44.42698458718704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxo-4H-chromen-7-yl]oxy}phosphonic acid

> <JCHEM_LOGP>
0.9677315298048549

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.044244208996372

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.720061110392714

> <JCHEM_PKA_STRONGEST_BASIC>
7.67914417051458

> <JCHEM_POLAR_SURFACE_AREA>
136.76000000000002

> <JCHEM_REFRACTIVITY>
118.61089999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18104

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TP-1287

> <SYNONYMS>
2-(2-chlorophenyl)-5-hydroxy-8-((3S,4R)-3-hydroxy-1-methylpiperidin-4-yl)-4-oxo-4H-chromen-7-yl dihydrogen phosphate; 4h-1-benzopyran-4-one, 2-(2-chlorophenyl)-5-hydroxy-8-((3s,4r)-3-hydroxy-1-methyl-4-piperidinyl)-7-(phosphonooxy)-

$$$$