Mrv1718007041813562D          

 30 32  0  0  0  0            999 V2000
   -3.5372   -0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2517   -0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2517   -1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372   -1.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083   -0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350   -0.7142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301    0.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784   -0.3017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4751   -1.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517   -0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2269   -0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704   -0.5329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5579   -1.2474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349    0.1487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8474    0.8632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -0.3017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7495    0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794   -0.3017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6794    0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938    0.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    0.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536    0.5228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9161    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7411    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536    1.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639   -0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639   -1.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 21  1  0  0  0  0
 21  9  1  0  0  0  0
  9 19  1  0  0  0  0
 19 29  1  0  0  0  0
 29 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 17  1  0  0  0  0
 25 11  1  0  0  0  0
 11 15  1  0  0  0  0
 15 12  1  0  0  0  0
 17 15  1  0  0  0  0
 17 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  1  0  0  0
 17 18  1  1  0  0  0
 19 20  1  1  0  0  0
 21 22  1  1  0  0  0
 22 24  1  0  0  0  0
 22 23  2  0  0  0  0
 25 27  1  6  0  0  0
 27 26  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14208

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28)/t13-,15-,16-,17-,18-/m0/s1

> <INCHI_KEY>
KEDYTOTWMPBSLG-HILJTLORSA-N

> <FORMULA>
C21H28N2O5

> <MOLECULAR_WEIGHT>
388.4574

> <EXACT_MASS>
388.199822016

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.37278201267569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3aS,6aS)-1-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]-octahydrocyclopenta[b]pyrrole-2-carboxylic acid

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
-0.18361666376072328

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8464509897557897

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.13119123602434

> <JCHEM_PKA_STRONGEST_BASIC>
8.05421780911174

> <JCHEM_POLAR_SURFACE_AREA>
106.94000000000001

> <JCHEM_REFRACTIVITY>
101.66909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3aS,6aS)-1-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14208

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ramiprilat

> <SYNONYMS>
Ramipril diacid; Ramiprilat; Ramiprilate; Ramiprilatum

$$$$