Mrv1909 10231920172D          

 28 30  0  0  0  0            999 V2000
    2.3115    0.9287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    0.4956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3282    1.7534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496    0.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9904   -0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998    0.0166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704    0.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123    0.1790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8034   -0.3956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -0.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826    1.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578   -0.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6984   -0.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249    1.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401    0.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617   -0.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910    2.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529    2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072   -0.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164    1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609    1.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871    2.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7609   -1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947   -2.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985   -2.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  3  6  1  1  0  0  0
  5  7  1  1  0  0  0
  9  8  1  1  0  0  0
  9  7  1  0  0  0  0
 10  2  2  0  0  0  0
 11  6  2  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16  3  1  0  0  0  0
 17 13  1  0  0  0  0
 18  4  1  0  0  0  0
 19  4  1  0  0  0  0
 20 17  1  0  0  0  0
 21  5  1  0  0  0  0
 22 19  1  0  0  0  0
 23 18  1  0  0  0  0
 24 20  1  0  0  0  0
 25 20  2  0  0  0  0
 26 24  2  0  0  0  0
 27 25  1  0  0  0  0
 28 27  2  0  0  0  0
 16 22  1  0  0  0  0
 23 21  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15565

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N3O5/c24-18-15(8-4-12-22-13-5-9-17(20(27)28)23(18)22)21-16(19(25)26)11-10-14-6-2-1-3-7-14/h1-3,6-7,15-17,21H,4-5,8-13H2,(H,25,26)(H,27,28)/t15-,16-,17-/m0/s1

> <INCHI_KEY>
UVAUYSRYXACKSC-ULQDDVLXSA-N

> <FORMULA>
C20H27N3O5

> <MOLECULAR_WEIGHT>
389.4455

> <EXACT_MASS>
389.195070989

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.55419398574154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,9S)-9-{[(1S)-1-carboxy-3-phenylpropyl]amino}-10-oxo-octahydro-1H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-1.346213988759116

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9716722794098995

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1650298674044395

> <JCHEM_PKA_STRONGEST_BASIC>
7.656084970910301

> <JCHEM_POLAR_SURFACE_AREA>
110.17999999999998

> <JCHEM_REFRACTIVITY>
101.04600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cilazaprilat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15565

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cilazaprilat

> <SYNONYMS>
Cilazaprilat; Cilazaprilate; Cilazaprilatum

$$$$