881
  Mrv1909 09061919222D          

 29 32  0  0  1  0            999 V2000
    2.3219    0.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6219    0.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0344   -1.6003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0344   -0.1713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594    1.2575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844   -0.1713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844    1.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969    1.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469    1.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844    2.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594    2.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594   -0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469    0.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969   -0.8858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7969    0.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844   -1.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969    3.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469    3.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469   -0.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969   -2.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844    4.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594    4.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6219   -0.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844   -3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969   -3.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594   -3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844   -4.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469   -3.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594   -4.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  2  0  0  0  0
  3 23  1  0  0  0  0
  4 23  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
 12  6  1  0  0  0  0
 14  6  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 15  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02776

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1N([C@@H](CCC2=CC=CC=C2)C(O)=O)C(=O)C2CC3=CC=CC=C3CN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N2O4/c1-15-21(26)24-14-18-10-6-5-9-17(18)13-20(24)22(27)25(15)19(23(28)29)12-11-16-7-3-2-4-8-16/h2-10,15,19-20H,11-14H2,1H3,(H,28,29)/t15?,19-,20?/m0/s1

> <INCHI_KEY>
VXPDBIKOLFNDKU-YHDJDMAPSA-N

> <FORMULA>
C23H24N2O4

> <MOLECULAR_WEIGHT>
392.455

> <EXACT_MASS>
392.173607261

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.71197914395985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{3-methyl-1,4-dioxo-1H,2H,3H,4H,6H,11H,11aH-pyrazino[1,2-b]isoquinolin-2-yl}-4-phenylbutanoic acid

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.929510389

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.81370386196115

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.908921174497284

> <JCHEM_PKA_STRONGEST_BASIC>
-3.980620306260844

> <JCHEM_POLAR_SURFACE_AREA>
77.91999999999999

> <JCHEM_REFRACTIVITY>
107.36030000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2S)-2-{3-methyl-1,4-dioxo-3H,6H,11H,11aH-pyrazino[1,2-b]isoquinolin-2-yl}-4-phenylbutanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02776

> <NAME>
Quinapril Metabolite PD113413

$$$$