136271515
  -OEChem-09261918043D

 23 25  0     0  0  0  0  0  0999 V2000
    4.5834    0.3010   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283    0.4353    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244    1.7348   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700   -1.7615   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907   -1.3553   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -0.5046    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -0.6793    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    0.8174    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059   -0.0406    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221   -1.5575    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308    1.9036    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    1.1038   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457    0.0455   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911   -1.2778    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1912    0.8352    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872   -2.5910    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3494    2.9391    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927    2.1300   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983   -2.1035    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037    1.4740    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039    1.4736   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1100    0.2403    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0657   -0.5437   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02822

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NN=C2N1N=CC1=CC(O)=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N4O/c1-6-12-13-10-9-3-2-8(15)4-7(9)5-11-14(6)10/h2-5,15H,1H3

> <INCHI_KEY>
WEZJHQRLSNPTOY-UHFFFAOYSA-N

> <FORMULA>
C10H8N4O

> <MOLECULAR_WEIGHT>
200.201

> <EXACT_MASS>
200.069810894

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
20.053040012733973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-8-ol

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.5014971263333333

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.384420781646792

> <JCHEM_PKA_STRONGEST_BASIC>
1.6433816691972296

> <JCHEM_POLAR_SURFACE_AREA>
63.31

> <JCHEM_REFRACTIVITY>
66.8616

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$