NEZ
  Mrv0541 02241213582D          

 24 27  0  0  0  0            999 V2000
   -0.0008   -0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -0.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -0.8383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -0.8383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -2.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -2.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -3.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -2.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152   -2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999   -2.3307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848   -1.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999   -0.9959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152   -1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    1.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297    1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297    2.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    2.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    3.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    2.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  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
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08268

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(CCC2=C3N=CNC3=CC3=C2N=C(N)NC3=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17N5O/c1-10-2-4-11(5-3-10)6-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-5,8-9H,6-7H2,1H3,(H,20,21)(H3,19,22,23,24)

> <INCHI_KEY>
SPVJRTJUEVXOMS-UHFFFAOYSA-N

> <FORMULA>
C18H17N5O

> <MOLECULAR_WEIGHT>
319.3605

> <EXACT_MASS>
319.143310191

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0011691505232431388

> <JCHEM_AVERAGE_POLARIZABILITY>
34.6041966856404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-amino-4-[2-(4-methylphenyl)ethyl]-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.833103898666667

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.707977301042375

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.09460797808413

> <JCHEM_PKA_STRONGEST_BASIC>
4.046489052356804

> <JCHEM_POLAR_SURFACE_AREA>
96.15999999999998

> <JCHEM_REFRACTIVITY>
94.4786

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08268

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE

$$$$