881
  Mrv1909 09061919202D          

 31 34  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
    6.8594   -1.6003    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
    7.2719   -2.3147    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
  3 27  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 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 15  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02775

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)[C@H](CCC1=CC=CC=C1)N1C(C)C(=O)N2CC3=CC=CC=C3CC2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28N2O4/c1-3-31-25(30)21(14-13-18-9-5-4-6-10-18)27-17(2)23(28)26-16-20-12-8-7-11-19(20)15-22(26)24(27)29/h4-12,17,21-22H,3,13-16H2,1-2H3/t17?,21-,22?/m0/s1

> <INCHI_KEY>
NDDYKENLGBOEPD-LPBNZCGVSA-N

> <FORMULA>
C25H28N2O4

> <MOLECULAR_WEIGHT>
420.509

> <EXACT_MASS>
420.20490739

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
46.02726912666706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.432212399666666

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.70028910297423

> <JCHEM_PKA_STRONGEST_BASIC>
-3.98049050217494

> <JCHEM_POLAR_SURFACE_AREA>
66.92

> <JCHEM_REFRACTIVITY>
116.87800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e-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>
DBMET02775

> <NAME>
Quinapril Metabolite PD109488

$$$$