13812917
  -OEChem-09261917323D

 24 26  0     0  0  0  0  0  0999 V2000
   -3.0238    1.6769   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046    0.6960   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141    1.9303   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801   -1.6603   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691   -1.7433    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675   -0.4154   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2065   -0.4990   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    0.8403    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778   -1.5535   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792    0.7082   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775    1.9985    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.9952    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793   -0.6640    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680   -1.4121    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0478   -0.1412    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790   -0.7565    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538   -2.5535   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440    2.9976    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    1.9805    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1012   -2.2949    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293   -0.0392    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7765   -0.2656    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6977   -1.8028    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7771   -0.2674   -0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  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 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02814

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NN=C2N(N=CC3=CC=CC=C23)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H8N4O/c1-7-11(16)15-10(14-13-7)9-5-3-2-4-8(9)6-12-15/h2-6H,1H3

> <INCHI_KEY>
RYLKWNGAFNMGHT-UHFFFAOYSA-N

> <FORMULA>
C11H8N4O

> <MOLECULAR_WEIGHT>
212.212

> <EXACT_MASS>
212.069810894

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.011557511515626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.104312220333333

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.071478956460394

> <JCHEM_POLAR_SURFACE_AREA>
57.39

> <JCHEM_REFRACTIVITY>
59.6036

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$