Mrv1572004081602322D          

 31 32  0  0  0  0            999 V2000
    1.5169    0.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159    0.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870    0.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313    0.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141    1.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783   -1.6265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783   -0.8015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146    0.1742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157   -0.3604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5289   -0.4707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7157   -2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633   -0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710   -1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633   -1.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289   -1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011    0.0513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7062    0.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026   -0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184   -0.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156    0.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198   -1.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355   -1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054   -2.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6457    1.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3370   -2.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067   -3.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614    1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226   -3.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 20  1  0  0  0  0
  3 20  2  0  0  0  0
  4 23  1  0  0  0  0
  4 27  1  0  0  0  0
  5 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
 11  9  1  6  0  0  0
 19  9  1  1  0  0  0
 10 14  1  0  0  0  0
 10 20  1  6  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001097

> <DATABASE_NAME>
drugbank

> <SMILES>
O.CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N3O5.H2O/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26;/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28);1H2/t17-,18-,19-;/m0./s1

> <INCHI_KEY>
JQRZBPFGBRIWSN-YOTVLOEGSA-N

> <FORMULA>
C22H33N3O6

> <MOLECULAR_WEIGHT>
435.521

> <EXACT_MASS>
435.236935795

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
44.72753403013081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,9S)-9-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-10-oxo-octahydro-1H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid hydrate

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.007882287847574006

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4099488217511604

> <JCHEM_PKA_STRONGEST_BASIC>
5.352254250776891

> <JCHEM_POLAR_SURFACE_AREA>
99.17999999999998

> <JCHEM_REFRACTIVITY>
110.56370000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
inhibace hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001097

> <NAME>
Cilazapril monohydrate

> <DRUG_DRUGBANK_ID>
DB01340

> <DRUG_NAME>
Cilazapril

> <CAS_NUMBER>
92077-78-6

> <UNII>
19KW7PI29F

$$$$