Mrv0541 08221313372D          

 34 35  0  0  1  0            999 V2000
   -2.6120    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120    2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749    2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403   -1.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278   -2.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278   -1.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028   -2.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -0.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686    1.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -0.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -2.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459    2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028   -1.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686   -0.5790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1830    0.6585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8903   -1.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -3.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975    1.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830   -0.1665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746   -1.9628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494   -4.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -3.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -1.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120    0.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975    1.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994    0.2454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830    1.4835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  2  0  0  0  0
 18 13  1  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 21 11  2  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 19 25  1  1  0  0  0
 20 25  1  1  0  0  0
 26 16  1  0  0  0  0
 26 21  1  0  0  0  0
 26 23  1  0  0  0  0
 27 22  2  0  0  0  0
 28 22  1  0  0  0  0
 29 23  2  0  0  0  0
 30 24  2  0  0  0  0
 31  2  1  0  0  0  0
 31 24  1  0  0  0  0
 19 33  1  6  0  0  0
 20 34  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT000554

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H28N2O5.ClH/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);1H/t19-,20-;/m0./s1

> <INCHI_KEY>
VPSRQEHTHIMDQM-FKLPMGAJSA-N

> <FORMULA>
C24H29ClN2O5

> <MOLECULAR_WEIGHT>
460.95

> <EXACT_MASS>
460.176499755

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9773026237086229

> <JCHEM_AVERAGE_POLARIZABILITY>
45.276675814939395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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 hydrochloride

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.5374391462736696

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.005407018196596

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5270801541778014

> <JCHEM_PKA_STRONGEST_BASIC>
5.35940127465019

> <JCHEM_POLAR_SURFACE_AREA>
95.94000000000001

> <JCHEM_REFRACTIVITY>
115.22789999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000554

> <NAME>
Benazepril hydrochloride

> <DRUG_DRUGBANK_ID>
DB00542

> <DRUG_NAME>
Benazepril

> <CAS_NUMBER>
86541-74-4

> <UNII>
N1SN99T69T

$$$$