BSU
  Mrv0541 02241213282D          

 16 17  0  0  0  0            999 V2000
   -0.9845   -0.2601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    0.9774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701   -1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701   -2.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -2.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -2.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    2.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    1.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    0.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009020

> <DATABASE_NAME>
chemdb

> <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_AVERAGE_POLARIZABILITY>
21.914953291481243

> <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_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.354146234688113

> <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>
1,3-diphenylurea

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,3-Diphenylurea

> <CAS>
102-07-8

> <SYNONYMS>
Carbanilide; Diphenylurea

$$$$