63306
  -OEChem-10051720003D

 21 22  0     0  0  0  0  0  0999 V2000
   -1.8503    2.4362    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362   -2.6039   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    1.3643   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505   -0.5021   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669    0.5509   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016   -0.8410    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571    1.0871   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    0.7772    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113   -1.6903    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -1.3861    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674    0.2411    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945   -1.1434    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973    1.7100    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796    2.3705   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1981   -2.7705    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721    0.6556    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619   -1.7972    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    1.1475    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    2.3551    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1692    2.3322   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0008    2.9015    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02690

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC2=C(C=CC=C2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N2O2/c1-5-10-8-6(9(13)11-5)3-2-4-7(8)12/h2-4,12H,1H3,(H,10,11,13)

> <INCHI_KEY>
YJDAOHJWLUNFLX-UHFFFAOYSA-N

> <FORMULA>
C9H8N2O2

> <MOLECULAR_WEIGHT>
176.172

> <EXACT_MASS>
176.05857751

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1814388003757755

> <JCHEM_AVERAGE_POLARIZABILITY>
17.32822351225509

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-2-methyl-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
0.4698751796666667

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.022407090234896

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.651316736449309

> <JCHEM_PKA_STRONGEST_BASIC>
4.114813490646543

> <JCHEM_POLAR_SURFACE_AREA>
61.690000000000005

> <JCHEM_REFRACTIVITY>
49.3708

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$