881
  Mrv0541 02231215042D          

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    3.7934    3.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3645   -2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
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M  END
> <DATABASE_ID>
DB00881

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1

> <INCHI_KEY>
JSDRRTOADPPCHY-HSQYWUDLSA-N

> <FORMULA>
C25H30N2O5

> <MOLECULAR_WEIGHT>
438.5161

> <EXACT_MASS>
438.21547208

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9843373892596984

> <JCHEM_AVERAGE_POLARIZABILITY>
47.35801356844096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.9639355816656752

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7003551795478486

> <JCHEM_PKA_STRONGEST_BASIC>
5.201801337720271

> <JCHEM_POLAR_SURFACE_AREA>
95.93999999999998

> <JCHEM_REFRACTIVITY>
119.95580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00881

> <SECONDARY_ACCESSION_NUMBERS>
APRD00523

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Quinapril

> <SYNONYMS>
Quinapril; Quinaprilum

> <PRODUCTS>
Accupril; Accupril 5mg Tab; Accupril Tab 10mg; Accupril Tab 20mg; Accupril Tab 40mg; Accuretic; Apo-quinapril; Apo-quinapril / Hctz Tablets; Apo-quinapril/hctz; Auro-quinapril Hctz; Gd-quinapril; Gd-quinapril Hctz; Jamp Quinapril; PMS-quinapril; Quinapril; Quinapril HCL and Hydrochlorothiazide; Quinapril Hydrochloride; Quinapril Hydrochloride and Hydrochlorothiazide; Quinapril Hydrochloride/Hydrochlorothiazide; Quinapril Hydrochloride/hydrochlorothiazide; Quinapril and Hydrochlorothiazide; Quinapril and Hydrochlorothiazide 10/12.5; Quinapril and Hydrochlorothiazide 20/12.5; Quinapril and Hydrochlorothiazide 20/25; Quinaretic; Ran-quinapril; Taro-quinapril; Teva-quinapril/hctz

> <INTERNATIONAL_BRANDS>
Accuprin; Accupro; Acequin; Acuitel; Korec; Quinazil

> <SALTS>
Quinapril Hydrochloride

$$$$