Mrv0541 08221314492D          

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M  END
> <DATABASE_ID>
DBSALT000504

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(=O)OCC)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@@]1([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H34N2O7.ClH/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32;/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32);1H/t17-,21-,22-;/m0./s1

> <INCHI_KEY>
JXRAXHBVZQZSIC-JKVLGAQCSA-N

> <FORMULA>
C27H35ClN2O7

> <MOLECULAR_WEIGHT>
535.029

> <EXACT_MASS>
534.213279191

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9845488726776784

> <JCHEM_AVERAGE_POLARIZABILITY>
53.50842555946646

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.5021216796848516

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.462317868464526

> <JCHEM_PKA_STRONGEST_BASIC>
5.195653535338283

> <JCHEM_POLAR_SURFACE_AREA>
114.40000000000002

> <JCHEM_REFRACTIVITY>
132.88219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000504

> <NAME>
Moexipril Hydrochloride

> <DRUG_DRUGBANK_ID>
DB00691

> <DRUG_NAME>
Moexipril

> <CAS_NUMBER>
82586-52-5

> <UNII>
Q1UMG3UH45

$$$$