Mrv1909 09172017182D          

 39 40  0  0  0  0            999 V2000
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   -3.3733    1.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1089    0.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733   -0.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733    2.7090    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733    3.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226    2.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    2.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538   -0.1838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1365   -0.5133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4773    0.6399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6533   -0.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.1047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3836   -1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2601    0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362    1.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533   -0.1838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6533   -1.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4959   -0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1663   -1.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775    1.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357    1.8758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118   -0.5955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533    0.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430   -0.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -0.1838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.8110   -0.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118    1.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110    1.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   -0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118    1.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5597   -1.0900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT003031

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)S(O)(=O)=O.[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.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h12-16,20H,4-11H2,1-3H3,(H,23,24);2-5H,1H3,(H,8,9,10)/t12-,13-,14-,15-,16-;/m0./s1

> <INCHI_KEY>
FWZROZSADJGJER-MHXJNQAMSA-N

> <FORMULA>
C26H40N2O8S

> <MOLECULAR_WEIGHT>
540.67

> <EXACT_MASS>
540.25053743

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9706462746290807

> <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; 4-methylbenzene-1-sulfonic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.6307438391420591

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <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>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003031

> <NAME>
Perindopril tosylate

> <DRUG_DRUGBANK_ID>
DB00790

> <DRUG_NAME>
Perindopril

> <CAS_NUMBER>
1258291-80-3

> <UNII>
G092350E9M

$$$$