Mrv1909 01272020522D          

 20 22  0  0  0  0            999 V2000
    0.7181   -0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -0.0336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362    1.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122   -0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495   -0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181    0.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495    0.7760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362   -0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096   -0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.4386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096    1.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    0.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -1.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303   -0.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907   -0.4386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303    0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676   -0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388    1.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907    0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907    0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  3  6  2  0  0  0  0
  4  2  1  0  0  0  0
  5  8  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  2  0  0  0  0
  9  1  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  2  1  0  0  0  0
 13  4  2  0  0  0  0
 14  4  1  0  0  0  0
 15 10  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 12 11  1  0  0  0  0
  7  3  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13435

> <DATABASE_NAME>
drugbank

> <SMILES>
N\N=C1/NN=C2CCN(CC2=C1)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N5O/c15-16-13-8-11-9-19(7-6-12(11)17-18-13)14(20)10-4-2-1-3-5-10/h1-5,8H,6-7,9,15H2,(H,16,18)

> <INCHI_KEY>
ALAXZYHFVBSJKZ-UHFFFAOYSA-N

> <FORMULA>
C14H15N5O

> <MOLECULAR_WEIGHT>
269.308

> <EXACT_MASS>
269.127660123

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.027750909479492564

> <JCHEM_AVERAGE_POLARIZABILITY>
28.315435363322273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-6-benzoyl-3-hydrazinylidene-2H,3H,5H,6H,7H,8H-pyrido[4,3-c]pyridazine

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
0.38422460599999997

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.75942314135037

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.357352562176452

> <JCHEM_PKA_STRONGEST_BASIC>
5.463183864835537

> <JCHEM_POLAR_SURFACE_AREA>
83.08

> <JCHEM_REFRACTIVITY>
88.53410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prinomastat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13435

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Endralazine

> <SYNONYMS>
Endralazina; Endralazine; Endralazinum

> <SALTS>
Endralazine mesylate

$$$$