1775
  -OEChem-10051719113D

 31 33  0     0  0  0  0  0  0999 V2000
   -0.1232    1.0446    2.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896    3.8139   -1.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499    1.4870   -1.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    2.7126    0.7981 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    0.4648   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795   -0.3745   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -0.3787   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    1.4069    1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516    2.7937   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5007   -1.3398    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961   -1.1878   -1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256   -0.1727   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297   -0.3436    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   -2.1033    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566   -1.9559   -1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928   -0.9363   -1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903   -1.1116    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139   -1.9015   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -1.9177   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939    1.2719   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176    3.5143    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746   -1.5167    1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -1.2290   -2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    0.5660   -1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196    0.2728    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395   -2.8559    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232   -2.5830   -2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1297   -0.7798   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295   -1.0805    1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5224   -2.4962   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -2.5151   -0.3730 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 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  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  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00252

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)

> <INCHI_KEY>
CXOFVDLJLONNDW-UHFFFAOYSA-N

> <FORMULA>
C15H12N2O2

> <MOLECULAR_WEIGHT>
252.268

> <EXACT_MASS>
252.089877638

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03160463290465565

> <JCHEM_AVERAGE_POLARIZABILITY>
25.481526782247503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5-diphenylimidazolidine-2,4-dione

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.1479203806666667

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.280494598437553

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.486301952880222

> <JCHEM_PKA_STRONGEST_BASIC>
-9.048670716437814

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
70.18230000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$