Mrv0541 08311310412D          

 28 29  0  0  0  0            999 V2000
    0.5984   -1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4029    1.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4029    0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884    1.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206   -1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884   -0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739    1.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595   -0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450    0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136   -1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984   -0.1966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9739    0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305   -0.1966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7810    0.1390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3129    0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305   -1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526    0.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161    0.2159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274   -0.1966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129    1.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161   -1.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450   -1.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395    1.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    1.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   -0.6091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450   -0.6091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779    0.3525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12  1  1  6  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 15 18  1  6  0  0  0
 19 12  1  0  0  0  0
 14 19  1  1  0  0  0
 20 11  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 16  2  0  0  0  0
 22 17  2  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25 18  1  0  0  0  0
 12 26  1  1  0  0  0
 14 27  1  1  0  0  0
 15 28  1  1  0  0  0
M  END
> <DATABASE_ID>
DB09477

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N2O5/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)/t12-,14-,15-/m0/s1

> <INCHI_KEY>
LZFZMUMEGBBDTC-QEJZJMRPSA-N

> <FORMULA>
C18H24N2O5

> <MOLECULAR_WEIGHT>
348.3936

> <EXACT_MASS>
348.168521888

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0047515124225022

> <JCHEM_AVERAGE_POLARIZABILITY>
35.82306066381687

> <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

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-1.0502586259696762

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9633227574021888

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1329349872838383

> <JCHEM_PKA_STRONGEST_BASIC>
7.833135249089682

> <JCHEM_POLAR_SURFACE_AREA>
106.94000000000001

> <JCHEM_REFRACTIVITY>
90.05689999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09477

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Enalaprilat

> <SYNONYMS>
Enalaprilat; Enalaprilat anhydrous

> <PRODUCTS>
Enalaprilat; Enalaprilat Injection USP; Vasotec IV

> <SALTS>
Enalaprilat dihydrate

$$$$