150272
  -OEChem-09261918053D

 23 25  0     0  0  0  0  0  0999 V2000
   -4.0857   -0.7387   -0.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414   -0.2721    0.1783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555   -1.6018    0.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877    1.9072    0.0503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366    1.6252    0.1510 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    0.4558   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418    0.7619    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119   -0.9018    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689    0.3192    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675    1.4187   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4153   -1.8891    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398   -1.3124   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255   -0.4423    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034    1.0141   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374   -0.3439   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9269    2.4774   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -2.9539    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082   -2.3636    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956   -1.3792    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3895    0.1562    0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892    1.7593   -0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8801   -0.6449   -0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205   -1.2285   -0.8782 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  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02823

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC1=NN=C2N1N=CC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N4O/c15-6-9-12-13-10-8-4-2-1-3-7(8)5-11-14(9)10/h1-5,15H,6H2

> <INCHI_KEY>
BZYKRGSMRXJBCF-UHFFFAOYSA-N

> <FORMULA>
C10H8N4O

> <MOLECULAR_WEIGHT>
200.201

> <EXACT_MASS>
200.069810894

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
19.98804210545855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[1,2,4]triazolo[3,4-a]phthalazin-3-yl}methanol

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
-0.01218559799999984

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.59208699391195

> <JCHEM_PKA_STRONGEST_BASIC>
0.0936195099455934

> <JCHEM_POLAR_SURFACE_AREA>
63.31

> <JCHEM_REFRACTIVITY>
66.5829

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$