Mrv1718007041815562D          

 26 27  0  0  0  0            999 V2000
   -3.1760   -0.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962   -1.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617   -1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607    1.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156    1.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -0.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462    2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636    0.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    1.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962   -1.0116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6982    1.4954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0326   -1.0116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4434    0.7107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7781    0.7107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1108   -0.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326   -1.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629    0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -0.5990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108    0.2259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252   -1.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -2.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -2.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    1.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344   -0.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    2.2491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718   -0.0962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 10  2  1  6  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
 14 17  1  1  0  0  0
 18 10  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 15  2  0  0  0  0
 21 16  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 17  2  0  0  0  0
 11 25  1  6  0  0  0
 13 26  1  6  0  0  0
M  END
> <DATABASE_ID>
DB14213

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(O)=O)[C@@]1([H])CCCC2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H28N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1

> <INCHI_KEY>
ODAIHABQVKJNIY-PEDHHIEDSA-N

> <FORMULA>
C17H28N2O5

> <MOLECULAR_WEIGHT>
340.4146

> <EXACT_MASS>
340.199822016

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.80142567736614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3aS,7aS)-1-[(2S)-2-{[(1S)-1-carboxybutyl]amino}propanoyl]-octahydro-1H-indole-2-carboxylic acid

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-0.8543393113323409

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8531332911311797

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.076256002237506

> <JCHEM_PKA_STRONGEST_BASIC>
8.058508652303178

> <JCHEM_POLAR_SURFACE_AREA>
106.94000000000001

> <JCHEM_REFRACTIVITY>
86.17509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3aS,7aS)-1-[(2S)-2-{[(1S)-1-carboxybutyl]amino}propanoyl]-octahydroindole-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14213

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Perindoprilat

> <SYNONYMS>
Perindoprilat; Perindoprilate; Perindoprilato; Perindoprilatum

$$$$