OA3
  Mrv0541 02241214002D          

 14 15  0  0  0  0            999 V2000
    0.2839   -1.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4306   -0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4306    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431    0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839    0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128    0.8197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273   -0.4178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984   -0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128   -1.6553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08316

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)CC(=O)C2=C(N)N=CN=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N3O/c1-10(2)3-6-8(7(14)4-10)9(11)13-5-12-6/h5H,3-4H2,1-2H3,(H2,11,12,13)

> <INCHI_KEY>
DYPFWRCGECJCBK-UHFFFAOYSA-N

> <FORMULA>
C10H13N3O

> <MOLECULAR_WEIGHT>
191.2297

> <EXACT_MASS>
191.105862053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0073235425188329095

> <JCHEM_AVERAGE_POLARIZABILITY>
20.026469094255397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-one

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
1.2341280623333333

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.7117216728348

> <JCHEM_PKA_STRONGEST_BASIC>
3.9021258848054488

> <JCHEM_POLAR_SURFACE_AREA>
68.87

> <JCHEM_REFRACTIVITY>
54.6048

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08316

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one

$$$$