Mrv1909 01272021142D          

 15 15  0  0  0  0            999 V2000
   -1.0716    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  2  3  1  0  0  0  0
  1 11  2  0  0  0  0
 11  7  1  0  0  0  0
  5  6  1  0  0  0  0
  2 12  1  0  0  0  0
  1  2  1  0  0  0  0
 12 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  2  0  0  0  0
  7  8  2  0  0  0  0
  5 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13362

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
AJOQSQHYDOFIOX-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>
-1.933827309234976e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
21.52643579169267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-phenylbutanoyl)urea

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.4466692069999998

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.713573912678685

> <JCHEM_PKA_STRONGEST_BASIC>
-7.541872094867762

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
56.605900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prinomastat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13362

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pheneturide

> <SYNONYMS>
Ethylphenacemide; Feneturida; Pheneturide; Pheneturidum; Phenylethylacetyluree

> <INTERNATIONAL_BRANDS>
Laburide

$$$$