NU1
  Mrv0541 02231216232D          

 13 14  0  0  0  0            999 V2000
   -0.9166    0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166    1.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.6423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413    0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269   -0.5952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   -1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   -1.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021   -0.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166   -1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310   -0.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310    0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02690

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB02690

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02396

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
NU1025

$$$$