1340
  Mrv0541 02231215232D          

 30 32  0  0  1  0            999 V2000
    5.8928    2.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004    0.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0055    1.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5264    5.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443    3.9568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7611    2.6017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    2.2437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2356    3.5896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    1.3878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4313    3.4060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0436    2.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775    3.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169    4.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    4.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478    2.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4788    4.3779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3293    1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9177    4.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1609    5.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    4.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5997    6.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954    6.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8428    7.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3307    5.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2342    6.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2817    7.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774    7.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  4 22  1  0  0  0  0
  4 26  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
 10  8  1  6  0  0  0
 18  8  1  1  0  0  0
  9 13  1  0  0  0  0
  9 19  1  6  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01340

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N3O5/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)/t17-,18-,19-/m0/s1

> <INCHI_KEY>
HHHKFGXWKKUNCY-FHWLQOOXSA-N

> <FORMULA>
C22H31N3O5

> <MOLECULAR_WEIGHT>
417.4986

> <EXACT_MASS>
417.226371117

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.988622801240762

> <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

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
0.22042353817936572

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3985485597770113

> <JCHEM_PKA_STRONGEST_BASIC>
5.057112307151587

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01340

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cilazapril

> <SYNONYMS>
Cilazapril; Cilazapril anhydrous; Cilazaprilum

> <PRODUCTS>
Apo-cilazapril; Apo-cilazapril/hctz; Cilazapril; Co Cilazapril; Dom-cilazapril; Inhibace; Inhibace Plus; Inhibace Tab 1mg; Mylan-cilazapril; Ntp-cilazapril; PHL-cilazapril; PMS-cilazapril; Teva-cilazapril; Teva-cilazapril/hctz

> <INTERNATIONAL_BRANDS>
Dynorm; Inhibestril; Vascace; Zapril; Zobox

> <SALTS>
Cilazapril monohydrate

$$$$