KSL
  Mrv0541 02241213502D          

 24 27  0  0  0  0            999 V2000
    1.0284   -0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   -1.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429   -1.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429   -2.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   -3.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139   -1.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139   -2.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -3.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -1.3829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150   -0.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996   -0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    0.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996    0.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150    0.6796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    1.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139    0.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139   -0.1454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    1.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150    2.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150    3.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    3.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139    3.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139    2.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08056

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=CC(C)=C1NC1=NC=C(N2C=NC=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N4/c1-14-7-6-8-15(2)19(14)23-20-18-11-21-13-24(18)17(12-22-20)16-9-4-3-5-10-16/h3-13H,1-2H3,(H,22,23)

> <INCHI_KEY>
KKYYLKPGILUPOA-UHFFFAOYSA-N

> <FORMULA>
C20H18N4

> <MOLECULAR_WEIGHT>
314.3837

> <EXACT_MASS>
314.153146596

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.1751028165215949

> <JCHEM_AVERAGE_POLARIZABILITY>
35.29469848950406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
3.8221858033333334

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.86886945934973

> <JCHEM_PKA_STRONGEST_BASIC>
6.326893345829213

> <JCHEM_POLAR_SURFACE_AREA>
42.22

> <JCHEM_REFRACTIVITY>
98.0756

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08056

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2,6-dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine

$$$$