Mrv0541 09131211472D          

 32 33  0  0  0  0            999 V2000
    3.4767    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1235   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467    4.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    5.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    3.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    4.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071    2.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1428   -1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    0.9809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8269    3.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    1.9164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1269   -0.1943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0675    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7848    0.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8656   -0.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873    1.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3633   -1.2892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375    0.0454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075    1.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    1.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449   -0.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071    0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0407   -0.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    1.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    0.2014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    2.0723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8691   -0.5546    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 30  1  1  0  0  0
 15 31  1  1  0  0  0
 16 32  1  1  0  0  0
M  END
> <DATABASE_ID>
DB11783

> <DATABASE_NAME>
drugbank

> <SMILES>
[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/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)/t13-,15-,16-/m0/s1

> <INCHI_KEY>
KLZWOWYOHUKJIG-BPUTZDHNSA-N

> <FORMULA>
C20H27N3O6

> <MOLECULAR_WEIGHT>
405.4449

> <EXACT_MASS>
405.189985611

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9838555935731744

> <JCHEM_AVERAGE_POLARIZABILITY>
42.35965859146222

> <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

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
-0.23491832682730182

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <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>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11783

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Imidapril

> <SYNONYMS>
Imidapril

> <SALTS>
Imidapril hydrochloride

$$$$