1275
  Mrv1909 09261922052D          

 15 17  0  0  0  0            999 V2000
    5.7546    1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427    1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164   -0.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907    0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434   -0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919    1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9447   -0.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838    2.0583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3728   -0.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471    0.7446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7664    1.9466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0339    0.3930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  2  1  0  0  0  0
  2  1  1  0  0  0  0
 11  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12  4  2  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  2  0  0  0  0
 14 11  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02823

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET02823

> <NAME>
3-hydroxy-methyltriazolophthalazine

> <UNII>
RL977557T9

$$$$