Mrv1718006241812192D          

 30 32  0  0  0  0            999 V2000
   -0.7948    0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0281    0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324   -0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112    0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380   -1.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214   -0.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038   -0.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    0.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863   -0.9762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395   -1.8056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263   -2.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219   -3.0441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985   -1.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    0.1877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2627    0.5765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855    2.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861    1.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    1.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    1.4044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5596    1.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519    1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712    1.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860    3.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741    2.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828    1.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021    1.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026    2.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489   -0.2253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  1  0  0  0  0
 14  9  1  0  0  0  0
  4  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2 16  1  0  0  0  0
 16 14  1  0  0  0  0
  5  3  2  0  0  0  0
  4  3  1  0  0  0  0
  8  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 21 19  1  0  0  0  0
 19 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 26 24  2  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  2  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 16 30  1  1  0  0  0
M  END
> <DATABASE_ID>
DB14125

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CCC2=CC=CC=C2N(CC(O)=O)C1=O)N[C@@H](CCC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O5/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)/t17-,18-/m0/s1

> <INCHI_KEY>
MADRIHWFJGRSBP-ROUUACIJSA-N

> <FORMULA>
C22H24N2O5

> <MOLECULAR_WEIGHT>
396.4364

> <EXACT_MASS>
396.168521888

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.40556083825862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[(3S)-1-(carboxymethyl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]amino}-4-phenylbutanoic acid

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.1501761034806577

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.04541831829213

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0840319362638535

> <JCHEM_PKA_STRONGEST_BASIC>
7.963036854505513

> <JCHEM_POLAR_SURFACE_AREA>
106.94000000000001

> <JCHEM_REFRACTIVITY>
105.71019999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benazeprilat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14125

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benazeprilat

> <SYNONYMS>
(3S)-3-(((1S)-1-Carboxy-3-phenylpropyl)amino)-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepine-1-acetic acid; Benazepril diacid; Benazeprilat; Bénazéprilate; Benazeprilatum

$$$$