542
  Mrv0541 02231214452D          

 31 33  0  0  1  0            999 V2000
    6.8311   -1.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    2.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5862    1.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9012   -2.7378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3791   -1.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8703    0.1822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8431   -2.0105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124   -0.5611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6874   -0.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730   -1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4055    0.8639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0268   -1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3565   -2.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999   -2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828    0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181    1.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4882   -2.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    1.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391   -2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772   -3.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    1.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -3.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710   -3.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561   -2.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374    0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8307    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6567    3.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    2.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920    3.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 18  1  0  0  0  0
  2 27  1  0  0  0  0
  3 18  2  0  0  0  0
  4 24  1  0  0  0  0
  5 24  2  0  0  0  0
  8  6  1  6  0  0  0
 11  6  1  1  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 17 24  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00542

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1

> <INCHI_KEY>
InChIKey=XPCFTKFZXHTYIP-PMACEKPBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.976843104597954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
424.199822016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H28N2O5

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.5374391462736676

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MASS>
424.4895

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.005407018196596

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.527080154177802

> <JCHEM_PKA_STRONGEST_BASIC>
5.35940127465019

> <JCHEM_POLAR_SURFACE_AREA>
95.94000000000001

> <JCHEM_REFRACTIVITY>
115.22790000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benazepril

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00542

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Benazepril

> <SYNONYMS>
Benazeprilum

> <BRANDS>
Briem; Cibacen; Cibacene; Lotensin

> <SALTS>
Benazepril Hydrochloride

$$$$