790
  Mrv0541 02231215002D          

 28 29  0  0  1  0            999 V2000
    5.4686   -1.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1240   -3.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1240   -2.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210    2.1428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792    1.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050   -2.0521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666    0.1304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243   -3.1285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6243   -2.3035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4050   -3.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865   -2.7160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9099   -3.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9099   -1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953   -3.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953   -2.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6613   -1.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115   -2.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1103   -0.6538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3030   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8157    0.7445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0083    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263    3.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -3.7848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4 22  1  0  0  0  0
  4 25  1  0  0  0  0
  5 22  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
 18  7  1  6  0  0  0
 20  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  1  0  0  0
  9 13  1  0  0  0  0
  9 28  1  1  0  0  0
 10 11  1  0  0  0  0
 11 17  1  6  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00790

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1

> <INCHI_KEY>
InChIKey=IPVQLZZIHOAWMC-QXKUPLGCSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.9984417915483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
368.231122144

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H32N2O5

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.6307438391420584

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MASS>
368.4678

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7860549560034094

> <JCHEM_PKA_STRONGEST_BASIC>
5.480288012911529

> <JCHEM_POLAR_SURFACE_AREA>
95.93999999999998

> <JCHEM_REFRACTIVITY>
95.69279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perindopril

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00790

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Perindopril

> <BRANDS>
Aceon; Coversyl

$$$$