Mrv1572004191602522D          

 17 17  0  0  0  0            999 V2000
   -0.3126   -2.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019   -2.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -2.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019   -1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019    0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019    2.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126    1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019    3.2227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271    0.7477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126    1.9852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -0.4898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019   -0.0773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000915

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.NC1=C(C=CC(=N)N1)\N=N\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11N5.ClH/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8;/h1-7H,(H4,12,13,14);1H/b16-15+;

> <INCHI_KEY>
QQBPIHBUCMDKFG-GEEYTBSJSA-N

> <FORMULA>
C11H12ClN5

> <MOLECULAR_WEIGHT>
249.7

> <EXACT_MASS>
249.0781231

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.55107864752981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-imino-3-[(E)-2-phenyldiazen-1-yl]-1,6-dihydropyridin-2-amine hydrochloride

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.5159799183333331

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.152417226766804

> <JCHEM_PKA_STRONGEST_BASIC>
4.266202839970106

> <JCHEM_POLAR_SURFACE_AREA>
86.62

> <JCHEM_REFRACTIVITY>
85.6695

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azo standard hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000915

> <NAME>
Phenazopyridine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01438

> <DRUG_NAME>
Phenazopyridine

> <CAS_NUMBER>
136-40-3

> <UNII>
0EWG668W17

$$$$