519
  Mrv0541 02231214442D          

 33 35  0  0  1  0            999 V2000
    7.0831   -1.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7385   -3.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7385   -2.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355    2.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4937    1.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0195   -2.0521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9811    0.1304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389   -3.1285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2389   -2.3035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0195   -3.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -2.7160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5244   -3.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -1.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099   -3.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099   -2.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2758   -1.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3260   -2.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248   -0.6538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9175   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302    0.7445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6229    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6864    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917    2.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136    1.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064    1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010    0.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    3.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087   -3.7848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087   -1.6471    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 32  1  6  0  0  0
  9 13  1  0  0  0  0
  9 33  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
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 30  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 31  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00519

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
VXFJYXUZANRPDJ-WTNASJBWSA-N

> <FORMULA>
C24H34N2O5

> <MOLECULAR_WEIGHT>
430.5372

> <EXACT_MASS>
430.246772208

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9842064862866834

> <JCHEM_AVERAGE_POLARIZABILITY>
46.95864418081365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3aR,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-octahydro-1H-indole-2-carboxylic acid

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.9473587942916135

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.799917848495624

> <JCHEM_PKA_STRONGEST_BASIC>
5.205648967421801

> <JCHEM_POLAR_SURFACE_AREA>
95.93999999999998

> <JCHEM_REFRACTIVITY>
115.78779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00519

> <SECONDARY_ACCESSION_NUMBERS>
APRD01269

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Trandolapril

> <SYNONYMS>
Trandolapril; Trandolaprilum

> <PRODUCTS>
Apo-trandolapril; Auro-trandolapril; Mavik; Mylan-trandolapril; PMS-trandolapril; Sandoz Trandolapril; Tarka; Teva-trandolapril; Trandolapril; Trandolapril and Verapamil Hydrochloride; Trandolapril and Verapamil Hydrochloride ER

> <SALTS>
Trandolapril hydrochloride

$$$$