Mrv1572004051621432D          

 33 33  0  0  0  0            999 V2000
   -0.1714   -0.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847   -0.9177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0786    0.2338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8830   -1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381   -0.3059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8391   -1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290    0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0855    1.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980   -0.5911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8796   -1.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459   -0.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468   -1.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    1.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040    1.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130   -1.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946    0.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968   -1.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245   -0.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0279    0.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395   -1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130    0.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7464    0.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4545   -0.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165    1.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1661   -1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314    1.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -1.4952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190    0.2818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551   -0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    0.3059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372   -0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1661   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551   -1.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  1  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
  5  7  1  0  0  0  0
 12 17  1  0  0  0  0
  2 27  1  1  0  0  0
  5 28  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001145

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)N.[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.C4H11N/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;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1

> <INCHI_KEY>
IYNMDWMQHSMDDE-MHXJNQAMSA-N

> <FORMULA>
C23H43N3O5

> <MOLECULAR_WEIGHT>
441.613

> <EXACT_MASS>
441.320271497

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
40.031548030080366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.6307438391420591

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7860549560034094

> <JCHEM_PKA_STRONGEST_BASIC>
5.48028801291153

> <JCHEM_POLAR_SURFACE_AREA>
95.94

> <JCHEM_REFRACTIVITY>
95.69279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erbumine; perindopril

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001145

> <NAME>
Perindopril erbumine

> <DRUG_DRUGBANK_ID>
DB00790

> <DRUG_NAME>
Perindopril

> <CAS_NUMBER>
107133-36-8

> <UNII>
1964X464OJ

$$$$