47608
  -OEChem-01272015523D

 35 37  0     0  0  0  0  0  0999 V2000
   -2.7141    2.4194   -0.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    1.3170    0.3822 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840    1.4043   -0.5383 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    0.2983   -0.4399 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460   -2.0068    0.0953 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094   -3.2609    0.2529 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    2.5545    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    0.0673    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531    2.5776   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863    0.1461    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757    1.3300   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763    1.3855    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977   -0.9782    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8274    0.1252   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279   -0.8581   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499   -0.4097    1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102   -0.5253   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615   -1.6050    0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216   -1.7206   -1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2476   -2.2605   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513    2.5899    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857    3.4311    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344   -0.7538    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527   -0.1497    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652    3.4604   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251    2.6410   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606   -1.9066    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880    0.0932    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255   -0.1131   -2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4127   -1.9154   -0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6483   -2.0254    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881   -2.2311   -2.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8014   -3.1912   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5984   -3.8539    0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580   -3.6694   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 30  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13435

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ALAXZYHFVBSJKZ-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$