91480
  -OEChem-06132012513D

 27 28  0     1  0  0  0  0  0999 V2000
   -0.9370   -0.7141   -2.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887    1.6154    0.8407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712    0.2832    0.9706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643    0.5429   -1.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5529   -0.5305    0.0824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7584   -2.0103    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859   -0.0348    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781   -0.2645   -1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455    0.8956    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368   -2.3360    1.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851    1.2689    0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077   -0.8834   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036    1.7230    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263   -0.4293   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243    0.8740   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830   -2.6695   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274   -2.2632    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900    0.3965    1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    0.8554   -1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355   -2.1486    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601   -1.7701    2.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999   -3.3984    2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.9669    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099   -1.8970   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    2.7390    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206   -1.0888   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5507    1.2282   -0.0361 H   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  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  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
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00056

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UDTWZFJEMMUFLC-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$