794
  Mrv1909 01082023212D          

 15 15  0  0  0  0            999 V2000
    1.6500   -0.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02951

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(C(N)=O)(C(N)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O2/c1-2-11(9(12)14,10(13)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,14)(H2,13,15)

> <INCHI_KEY>
JFZHPFOXAAIUMB-UHFFFAOYSA-N

> <FORMULA>
C11H14N2O2

> <MOLECULAR_WEIGHT>
206.245

> <EXACT_MASS>
206.105527699

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.3034133303461446e-16

> <JCHEM_AVERAGE_POLARIZABILITY>
21.242392635919707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethyl-2-phenylpropanediamide

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
0.7323707223333329

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.34111333462915

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.733416632509538

> <JCHEM_PKA_STRONGEST_BASIC>
-5.6315880295049805

> <JCHEM_POLAR_SURFACE_AREA>
86.17999999999999

> <JCHEM_REFRACTIVITY>
56.403700000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylethylmalonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02951

> <NAME>
Phenylethylmalonamide (PEMA)

> <UNII>
67CFD7341W

$$$$