Mrv1909 06132016512D          

 15 16  0  0  0  0            999 V2000
   -0.1135    0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712    0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716   -0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812    0.5524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769   -0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397    1.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -0.7141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136   -1.3818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490    0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127   -1.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616    0.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    1.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    0.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337    0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
 10 14  2  0  0  0  0
 12 15  2  0  0  0  0
  8 10  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00056

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1(NC(=O)NC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O2/c1-2-11(8-6-4-3-5-7-8)9(14)12-10(15)13-11/h3-7H,2H2,1H3,(H2,12,13,14,15)

> <INCHI_KEY>
UDTWZFJEMMUFLC-UHFFFAOYSA-N

> <FORMULA>
C11H12N2O2

> <MOLECULAR_WEIGHT>
204.2252

> <EXACT_MASS>
204.089877638

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01416402959483023

> <JCHEM_AVERAGE_POLARIZABILITY>
20.54958396891138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-5-phenylimidazolidine-2,4-dione

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.4414972183333328

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.481275457718358

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.842617834888204

> <JCHEM_PKA_STRONGEST_BASIC>
-8.426584922403558

> <JCHEM_POLAR_SURFACE_AREA>
58.199999999999996

> <JCHEM_REFRACTIVITY>
54.6413

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-[5-(4'-{[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl}-[1,1'-biphenyl]-2-yl)-1,2,3,4-tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00056

> <NAME>
Nirvanol

> <CAS_NUMBER>
631-07-2

> <UNII>
23SM1FA1AK

$$$$