Mrv1718007041814022D          

 34 36  0  0  0  0            999 V2000
    1.9305    0.8245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305    1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    0.3880    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
    1.9305   -0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194   -0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3493    1.6249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324    0.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301    2.0615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3784    2.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305   -1.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239   -0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -2.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239   -1.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784    2.0324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6048    2.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324    1.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443    3.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963    1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0455    0.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    3.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481    2.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -2.8862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -2.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301    2.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305   -3.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757    0.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3033    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3033    0.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0455    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0455    0.8004    0.0000 C   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>
DB14210

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)/t15-,19-,20-/m0/s1

> <INCHI_KEY>
CMPAGYDKASJORH-YSSFQJQWSA-N

> <FORMULA>
C25H30N2O7

> <MOLECULAR_WEIGHT>
470.5149

> <EXACT_MASS>
470.205301324

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
49.531348645689555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <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>
3.7079419856728055

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.908385751466356

> <JCHEM_PKA_STRONGEST_BASIC>
7.796483949397694

> <JCHEM_POLAR_SURFACE_AREA>
125.40000000000002

> <JCHEM_REFRACTIVITY>
123.36449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14210

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Moexiprilat

> <SYNONYMS>
Moexiprilat

> <SALTS>
Moexiprilat hydrochloride

$$$$