Mrv1909 02112011002D          

 16 17  0  0  0  0            999 V2000
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 13  1  2  0  0  0  0
  5  2  1  0  0  0  0
 12  3  1  0  0  0  0
  6  3  2  0  0  0  0
  5 12  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 16  6  1  0  0  0  0
  8 16  2  0  0  0  0
 14  7  2  0  0  0  0
 10  7  1  0  0  0  0
 15  9  1  0  0  0  0
 11  9  2  0  0  0  0
 11 14  1  0  0  0  0
 15 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07496

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07496

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,3-diphenylurea

> <SYNONYMS>
Carbanilide; Diphenylcarbamide; Diphenylurea; N-phenyl-N'-phenylurea; N,N'-diphenylurea; s-diphenylurea; sym-diphenylurea

$$$$