Mrv1718007041817032D          

 31 32  0  0  0  0            999 V2000
    1.6368    0.7056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    1.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764    0.6890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2192   -0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8772   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    0.7265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105    1.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091    1.4407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2361    1.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245   -0.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -0.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309    0.7390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6494    2.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223    2.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587    1.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486    0.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291    1.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182    2.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847   -0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606   -1.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032   -0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077   -2.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387   -2.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972   -2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291   -1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3283   -2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -2.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  3  7  1  6  0  0  0
  8  2  1  0  0  0  0
  6  8  1  0  0  0  0
 10  4  1  0  0  0  0
  5 11  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  1  1  0  0  0
  9 12  1  0  0  0  0
 13  2  2  0  0  0  0
 14  7  2  0  0  0  0
 15  9  2  0  0  0  0
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 17  7  1  0  0  0  0
 18  9  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
  8 21  1  1  0  0  0
 22 11  1  0  0  0  0
 23 10  1  0  0  0  0
 24 20  2  0  0  0  0
 25 20  1  0  0  0  0
 26 23  2  0  0  0  0
 27 22  2  0  0  0  0
 27 26  1  0  0  0  0
 28 25  2  0  0  0  0
 29 24  1  0  0  0  0
 30 28  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002763

> <DATABASE_NAME>
drugbank

> <SMILES>
O.C[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CC2=C(C[C@H]1C(O)=O)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N2O5.H2O/c1-15(24-19(22(27)28)12-11-16-7-3-2-4-8-16)21(26)25-14-18-10-6-5-9-17(18)13-20(25)23(29)30;/h2-10,15,19-20,24H,11-14H2,1H3,(H,27,28)(H,29,30);1H2/t15-,19-,20-;/m0./s1

> <INCHI_KEY>
OFYSYEOWQQCPEU-ZAFWUOJLSA-N

> <FORMULA>
C23H28N2O6

> <MOLECULAR_WEIGHT>
428.485

> <EXACT_MASS>
428.19473663

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.401609297011504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-2-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrate

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.29924572051458426

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.945962701406442

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0669261030079262

> <JCHEM_PKA_STRONGEST_BASIC>
7.799950567548593

> <JCHEM_POLAR_SURFACE_AREA>
106.94000000000001

> <JCHEM_REFRACTIVITY>
110.43810000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinaprilat hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002763

> <NAME>
Quinaprilat hydrate

> <DRUG_DRUGBANK_ID>
DB14217

> <DRUG_NAME>
Quinaprilat

> <CAS_NUMBER>
1435786-09-6

> <UNII>
3P66XFG826

$$$$