Mrv1718009241818302D          

 27 26  0  0  0  0            999 V2000
    2.3534    0.5830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403    0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065    0.2511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2111    0.1639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242    0.5787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2785   -0.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971    0.5725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6404   -0.6525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700   -1.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982    1.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102    0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    1.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656   -0.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258    1.7962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364    0.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    1.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525    0.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364   -0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0656    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3496   -1.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0628   -0.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927   -1.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262   -1.8221    0.0000 O   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
 13  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  2  0  0  0  0
  3  6  1  1  0  0  0
 17  3  1  0  0  0  0
  5  4  1  0  0  0  0
  8  4  1  0  0  0  0
  5 20  1  1  0  0  0
 10  6  2  0  0  0  0
 14  6  1  0  0  0  0
  8  7  1  1  0  0  0
 11  7  2  0  0  0  0
 15  7  1  0  0  0  0
 12  8  1  0  0  0  0
 16 12  1  0  0  0  0
 19 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  2  0  0  0  0
 25 23  2  0  0  0  0
 25 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002434

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.C[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N2O5.2H2O/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13;;/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25);2*1H2/t12-,14-,15-;;/m0../s1

> <INCHI_KEY>
MZYVOFLIPYDBGD-MLZQUWKJSA-N

> <FORMULA>
C18H28N2O7

> <MOLECULAR_WEIGHT>
384.429

> <EXACT_MASS>
384.18965125

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
36.3971080222578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]pyrrolidine-2-carboxylic acid dihydrate

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-1.0502586259696756

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9633227574021865

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1329349872838383

> <JCHEM_PKA_STRONGEST_BASIC>
7.833135249089686

> <JCHEM_POLAR_SURFACE_AREA>
106.94000000000001

> <JCHEM_REFRACTIVITY>
90.05690000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
enalaprilat dihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002434

> <NAME>
Enalaprilat dihydrate

> <DRUG_DRUGBANK_ID>
DB09477

> <DRUG_NAME>
Enalaprilat

> <CAS_NUMBER>
84680-54-6

> <UNII>
GV0O7ES0R3

$$$$