Mrv1652302241718332D          

 32 33  0  0  1  0            999 V2000
   -3.4340   -1.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239   -1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838   -0.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036   -1.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336   -0.2674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0036    0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137    0.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838    1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939    1.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640    2.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239    3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137    2.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437    2.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766   -0.4233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466   -1.2028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1935   -1.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -2.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968   -0.7351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098    0.0684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7874    0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    1.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    1.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    0.4946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8398   -0.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188   -0.8055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9450   -1.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464   -2.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699   -1.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7735    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002307

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H34N2O5.ClH/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29;/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29);1H/t16-,18+,19-,20-,21-;/m0./s1

> <INCHI_KEY>
QNSWMJYOGMUVGO-REWXTUPXSA-N

> <FORMULA>
C24H35ClN2O5

> <MOLECULAR_WEIGHT>
467.0

> <EXACT_MASS>
466.2234499

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
47.08748218071467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3aR,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-octahydro-1H-indole-2-carboxylic acid hydrochloride

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.9473587942916135

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7999178484956224

> <JCHEM_PKA_STRONGEST_BASIC>
5.205648967421801

> <JCHEM_POLAR_SURFACE_AREA>
95.94000000000001

> <JCHEM_REFRACTIVITY>
115.78779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trandolapril hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002307

> <NAME>
Trandolapril hydrochloride

> <DRUG_DRUGBANK_ID>
DB00519

> <DRUG_NAME>
Trandolapril

> <CAS_NUMBER>
87725-72-2

> <UNII>
3EY8XK2J4T

$$$$