Mrv1909 01272020532D          

 25 26  0  0  0  0            999 V2000
   -3.9410    0.2045    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410   -0.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410    1.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    0.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146    1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7660    0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 25  1  0  0  0  0
  2 14  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002924

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.NNC1=CC2=C(CCN(C2)C(=O)C2=CC=CC=C2)N=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N5O.CH4O3S/c15-16-13-8-11-9-19(7-6-12(11)17-18-13)14(20)10-4-2-1-3-5-10;1-5(2,3)4/h1-5,8H,6-7,9,15H2,(H,16,18);1H3,(H,2,3,4)

> <INCHI_KEY>
HMVROCAATOPFHB-UHFFFAOYSA-N

> <FORMULA>
C15H19N5O4S

> <MOLECULAR_WEIGHT>
365.41

> <EXACT_MASS>
365.115775286

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9841094296403042

> <JCHEM_AVERAGE_POLARIZABILITY>
28.25117575475342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-benzoyl-3-hydrazinyl-5H,6H,7H,8H-pyrido[4,3-c]pyridazine; methanesulfonic acid

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
0.8540810480000007

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.704992507309253

> <JCHEM_PKA_STRONGEST_BASIC>
7.79184920118071

> <JCHEM_POLAR_SURFACE_AREA>
84.14

> <JCHEM_REFRACTIVITY>
80.00080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prinomastat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002924

> <NAME>
Endralazine mesylate

> <DRUG_DRUGBANK_ID>
DB13435

> <DRUG_NAME>
Endralazine

> <CAS_NUMBER>
65322-72-7

> <UNII>
333M5986I5

$$$$