161366
  -OEChem-11122008503D

 35 37  0     0  0  0  0  0  0999 V2000
    0.9790    0.4568    2.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272    1.7320   -2.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252    0.9762    0.8986 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    0.5493   -1.4144 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393    1.2870    0.1473 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    0.0853   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    0.6196    0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567   -1.4428   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767    0.7503   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268    1.2521   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745   -2.0391    1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728    0.4367   -1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085   -2.2442   -1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    1.6722    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738    1.9167    0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6265   -3.4289    1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266    1.0419   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -3.6340   -1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    2.2772    1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612   -4.2264    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8877    1.9621    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    0.3921   -2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9481   -1.4373    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1874   -0.2762   -1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182   -1.8263   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038    1.9622    1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921    2.2501    1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149    2.7626    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -3.8902    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993    0.7971   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -4.2555   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0985    2.9958    1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021   -5.3086    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8636    2.4338    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699    1.4265    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 10  2  0  0  0  0
  3 15  1  0  0  0  0
  3 35  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  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 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  2  0  0  0  0
 13 25  1  0  0  0  0
 14 19  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 21  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03216

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$