Mrv1909 12031917422D          

 17 17  0  0  0  0            999 V2000
   -2.4033   -0.8251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -0.8251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1151   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8312   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8312    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1151    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430   -0.7489    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  3  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
  1 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002900

> <DATABASE_NAME>
drugbank

> <SMILES>
Br.N=C(NC1=CC=CC=C1)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N3.BrH/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;/h1-10H,(H3,14,15,16);1H

> <INCHI_KEY>
DSESGJJGBBAHNW-UHFFFAOYSA-N

> <FORMULA>
C13H14BrN3

> <MOLECULAR_WEIGHT>
292.18

> <EXACT_MASS>
291.03711

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.902766773550475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N'-diphenylguanidine hydrobromide

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
3.131316674333333

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.38482849979505

> <JCHEM_POLAR_SURFACE_AREA>
47.91

> <JCHEM_REFRACTIVITY>
78.52480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
topramezone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002900

> <NAME>
Diphenylguanidine monohydrobromide

> <DRUG_DRUGBANK_ID>
DB14191

> <DRUG_NAME>
Diphenylguanidine

> <CAS_NUMBER>
93982-96-8

$$$$