691
  Mrv0541 02231214562D          

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    4.5079    1.5221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.3471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224    2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7935    0.2846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0790   -0.9529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6744    2.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00691

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H34N2O7/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)/t17-,21-,22-/m0/s1

> <INCHI_KEY>
UWWDHYUMIORJTA-HSQYWUDLSA-N

> <FORMULA>
C27H34N2O7

> <MOLECULAR_WEIGHT>
498.5681

> <EXACT_MASS>
498.236601452

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9845488726776784

> <JCHEM_AVERAGE_POLARIZABILITY>
53.5540929125327

> <JCHEM_BIOAVAILABILITY>
1

> <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

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.5021216796848502

> <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>
5.195653535338285

> <JCHEM_POLAR_SURFACE_AREA>
114.40000000000002

> <JCHEM_REFRACTIVITY>
132.88219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00691

> <SECONDARY_ACCESSION_NUMBERS>
APRD01120

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Moexipril

> <SYNONYMS>
Moexipril; Moexiprilum

> <PRODUCTS>
Moexipril Hydrochloride; Moexipril Hydrochloride and Hydrochlorothiazide; Moexipril hydrochloride; Moexipril hydrochloride/hydrochlorothiazide; Uniretic; Univasc

> <SALTS>
Moexipril Hydrochloride

$$$$