Mrv1718007041814032D          

 35 36  0  0  0  0            999 V2000
    1.9307    0.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307    1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    0.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2224    0.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3493    1.6251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328    0.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    2.0617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3784    2.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -1.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240   -0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -2.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240   -1.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784    2.0326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6051    2.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328    1.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443    3.2891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962    1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459    0.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673    3.2891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483    2.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -2.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -2.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5759    1.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    2.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -3.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732   -1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5759    0.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037    0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0459    1.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0459    0.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171    2.2957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8 10  1  0  0  0  0
  3  9  1  6  0  0  0
 10  2  1  0  0  0  0
 16 11  1  1  0  0  0
 12  6  2  0  0  0  0
 13  5  2  0  0  0  0
 14 15  2  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 17  2  2  0  0  0  0
 18  9  2  0  0  0  0
 19 11  2  0  0  0  0
 20 16  1  0  0  0  0
 21  9  1  0  0  0  0
 22 11  1  0  0  0  0
 23 20  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 23  1  0  0  0  0
 10 27  1  1  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 26  2  0  0  0  0
 32 30  2  0  0  0  0
 33 31  1  0  0  0  0
 34 33  2  0  0  0  0
  6  7  1  0  0  0  0
 12 14  1  0  0  0  0
 34 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002760

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=C(OC)C=C2CN([C@@H](CC2=C1)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H30N2O7.ClH/c1-15(26-19(24(29)30)10-9-16-7-5-4-6-8-16)23(28)27-14-18-13-22(34-3)21(33-2)12-17(18)11-20(27)25(31)32;/h4-8,12-13,15,19-20,26H,9-11,14H2,1-3H3,(H,29,30)(H,31,32);1H/t15-,19-,20-;/m0./s1

> <INCHI_KEY>
ZVLZMESUJYRKKI-ZAFWUOJLSA-N

> <FORMULA>
C25H31ClN2O7

> <MOLECULAR_WEIGHT>
506.98

> <EXACT_MASS>
506.181979

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
48.30849981495065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-2-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.07427093377158532

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7079419856728015

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9083857514663585

> <JCHEM_PKA_STRONGEST_BASIC>
7.796483949397696

> <JCHEM_POLAR_SURFACE_AREA>
125.40000000000002

> <JCHEM_REFRACTIVITY>
123.3645

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-2-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002760

> <NAME>
Moexiprilat hydrochloride

> <DRUG_DRUGBANK_ID>
DB14210

> <DRUG_NAME>
Moexiprilat

> <CAS_NUMBER>
82586-57-0

> <UNII>
54BP281YEW

$$$$