Mrv1718007041817002D          

 30 32  0  0  0  0            999 V2000
    1.6369    0.7057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    1.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763    0.6891    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
    2.8771   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    0.7266    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
    0.4092    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
    1.6244   -0.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512   -0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309    0.7391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6494    2.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222    2.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587    1.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    1.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8184    2.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846   -0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    2.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605   -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
   -3.3031   -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
    1.6078   -2.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387   -2.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971   -2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290   -1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282   -2.1046    0.0000 C   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
  6  8  1  0  0  0  0
  3  7  1  6  0  0  0
  8  2  1  0  0  0  0
  9 12  1  0  0  0  0
 10  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  1  1  0  0  0
 13  2  2  0  0  0  0
 14  7  2  0  0  0  0
 15  9  2  0  0  0  0
 16 12  1  0  0  0  0
 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
 28 25  2  0  0  0  0
 29 24  1  0  0  0  0
 30 28  1  0  0  0  0
  5 11  1  0  0  0  0
 27 26  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14217

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)/t15-,19-,20-/m0/s1

> <INCHI_KEY>
FLSLEGPOVLMJMN-YSSFQJQWSA-N

> <FORMULA>
C23H26N2O5

> <MOLECULAR_WEIGHT>
410.4629

> <EXACT_MASS>
410.184171952

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.75947869809073

> <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

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.2992457205145838

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9459627014064402

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.066926103007926

> <JCHEM_PKA_STRONGEST_BASIC>
7.79995056754859

> <JCHEM_POLAR_SURFACE_AREA>
106.94000000000001

> <JCHEM_REFRACTIVITY>
110.43809999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinaprilat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14217

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Quinaprilat

> <SYNONYMS>
Quinaprilat

> <SALTS>
Quinaprilat hydrate

$$$$