Mrv0541 08261312262D          

 36 37  0  0  1  0            999 V2000
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   -2.8933   -1.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933    3.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0832    2.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675    2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634    1.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132    2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    1.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274    1.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0772   -1.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.0030   -0.2227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8873   -1.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5431   -0.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4274   -0.6905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573   -2.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177   -1.7818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -2.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3532   -0.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5570    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 22 36  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT000465

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H30N2O5.ClH/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);1H/t17-,21-,22-;/m0./s1

> <INCHI_KEY>
IBBLRJGOOANPTQ-JKVLGAQCSA-N

> <FORMULA>
C25H31ClN2O5

> <MOLECULAR_WEIGHT>
474.977

> <EXACT_MASS>
474.192149819

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9843373892596985

> <JCHEM_AVERAGE_POLARIZABILITY>
47.334826432006004

> <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 hydrochloride

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.9639355816656765

> <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>
5.201801337720269

> <JCHEM_POLAR_SURFACE_AREA>
95.94000000000001

> <JCHEM_REFRACTIVITY>
119.95579999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000465

> <NAME>
Quinapril Hydrochloride

> <DRUG_DRUGBANK_ID>
DB00881

> <DRUG_NAME>
Quinapril

> <CAS_NUMBER>
82586-55-8

> <UNII>
33067B3N2M

$$$$