Mrv1572004221605392D          

 33 33  0  0  1  0            999 V2000
   -3.2790   -0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678   -3.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689   -0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689    3.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090    3.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588    3.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389    2.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887    2.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588    1.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486    1.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871   -2.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -0.3581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9288    2.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786    0.5774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3712   -1.5333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3117   -0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187   -0.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098   -1.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316    0.4215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076   -2.6282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818   -1.2935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    0.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   -0.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -1.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486   -0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -1.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9288    0.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -1.1376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887    0.7333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   -0.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  1  0  0  0  0
 13  2  1  6  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 16 18  1  6  0  0  0
 19 15  1  0  0  0  0
 21 13  1  0  0  0  0
 15 21  1  1  0  0  0
 22  3  1  0  0  0  0
 22 12  1  0  0  0  0
 22 20  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 17  2  0  0  0  0
 25 18  2  0  0  0  0
 26 18  1  0  0  0  0
 27 19  2  0  0  0  0
 28 20  2  0  0  0  0
 29  4  1  0  0  0  0
 29 19  1  0  0  0  0
 13 31  1  1  0  0  0
 15 32  1  1  0  0  0
 16 33  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002072

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(=O)OCC)C(=O)N1C(=O)N(C)C[C@@]1([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N3O6.ClH/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28;/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26);1H/t13-,15-,16-;/m0./s1

> <INCHI_KEY>
LSLQGMMMRMDXHN-GEUPQXMHSA-N

> <FORMULA>
C20H28ClN3O6

> <MOLECULAR_WEIGHT>
441.91

> <EXACT_MASS>
441.1666633

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
42.359658591462214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-3-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid hydrochloride

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
-0.23491832682730182

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4940400167105743

> <JCHEM_PKA_STRONGEST_BASIC>
5.215013210350458

> <JCHEM_POLAR_SURFACE_AREA>
116.24999999999999

> <JCHEM_REFRACTIVITY>
103.20389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imidapril hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002072

> <NAME>
Imidapril hydrochloride

> <DRUG_DRUGBANK_ID>
DB11783

> <DRUG_NAME>
Imidapril

> <CAS_NUMBER>
89396-94-1

> <UNII>
7NSF9GG1NU

$$$$