7595
  -OEChem-02112006003D

 28 29  0     0  0  0  0  0  0999 V2000
    0.0062    1.2573   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -0.7767    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -0.7809    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4935   -0.3771    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082   -0.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076   -1.3349    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047   -1.3358   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160    0.9800   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099    0.9781    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8441   -0.9354    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407   -0.9346   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1524    1.3794   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458    1.3793    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1665    0.4217   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612    0.4230   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013   -1.7818    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994   -1.7861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710   -2.3959    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659   -2.3957   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910    1.7813   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858    1.7788    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6338   -1.6810    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314   -1.6792   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4050    2.4359   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970    2.4361    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2071    0.7327   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014    0.7353   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  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 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07496

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(NC1=CC=CC=C1)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)

> <INCHI_KEY>
GWEHVDNNLFDJLR-UHFFFAOYSA-N

> <FORMULA>
C13H12N2O

> <MOLECULAR_WEIGHT>
212.2472

> <EXACT_MASS>
212.094963016

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9239624751649793e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
21.91495329157823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-diphenylurea

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.1186551609999995

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.35145392985314

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.534015595804641

> <JCHEM_PKA_STRONGEST_BASIC>
-4.539614945606808

> <JCHEM_POLAR_SURFACE_AREA>
41.129999999999995

> <JCHEM_REFRACTIVITY>
66.05280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decyl formate

> <JCHEM_VEBER_RULE>
0

$$$$