598
  Mrv1909 07311917262D          

 25 26  0  0  1  0            999 V2000
    5.6661    1.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937    2.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081    3.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6661   -0.4620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371    3.6629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6661   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3805   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9515   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3805   -2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9515    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9515   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0950   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371    2.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0950   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8094   -2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226    2.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081    2.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8094   -4.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5239   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5239   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226    3.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936    0.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 24  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 20  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02673

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O4/c1-12(7-8-13-5-3-2-4-6-13)21-11-17(23)14-9-15(19(20)25)18(24)16(22)10-14/h2-6,9-10,12,17,21-24H,7-8,11H2,1H3,(H2,20,25)

> <INCHI_KEY>
VGVHJWOUAFEHHA-UHFFFAOYSA-N

> <FORMULA>
C19H24N2O4

> <MOLECULAR_WEIGHT>
344.411

> <EXACT_MASS>
344.173607261

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.73770871049098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide

> <JCHEM_LOGP>
1.620695574376713

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.758071609028233

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.127484059898308

> <JCHEM_PKA_STRONGEST_BASIC>
9.769406677201586

> <JCHEM_POLAR_SURFACE_AREA>
115.81

> <JCHEM_REFRACTIVITY>
96.6961

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,14-tetraen-14-yl benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02673

> <NAME>
Labetalol 3-hydroxylated Metabolite (VI)

$$$$