1320
  Mrv1909 11122013502D          

 21 23  0  0  0  0            999 V2000
    5.4116   -0.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1376    1.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140    1.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466    0.5259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814    0.5259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015   -0.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265   -0.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015   -1.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845   -0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140    1.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661    0.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160   -1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754   -1.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870   -1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    0.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160   -2.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585   -1.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870   -2.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596    0.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015   -2.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505   -0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03216

> <DATABASE_NAME>
drugbank

> <SMILES>
OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O3/c19-11-18-14(20)16(17-15(18)21,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,19H,11H2,(H,17,21)

> <INCHI_KEY>
QQBKLRXLVRDKEB-UHFFFAOYSA-N

> <FORMULA>
C16H14N2O3

> <MOLECULAR_WEIGHT>
282.299

> <EXACT_MASS>
282.100442319

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005188816364097476

> <JCHEM_AVERAGE_POLARIZABILITY>
28.590752488710145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(hydroxymethyl)-5,5-diphenylimidazolidine-2,4-dione

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.791595376666667

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.104566592566208

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.550207951745117

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2847062695108877

> <JCHEM_POLAR_SURFACE_AREA>
69.63999999999999

> <JCHEM_REFRACTIVITY>
76.18080000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenytoin,3-hydroxymethyl

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03216

> <NAME>
3-hydroxymethylphenytoin

> <UNII>
F71KON5KGN

$$$$