KSF
  Mrv0541 02241213492D          

 23 26  0  0  0  0            999 V2000
    0.9509    3.4168    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2364    3.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364    2.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781    1.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926    2.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926    3.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781    3.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    1.7668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653    0.5293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653   -0.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -0.2957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482   -0.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332    0.1168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482    0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364    0.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -1.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653   -1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653   -2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -1.9457    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  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 12 18  1  0  0  0  0
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 15 16  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08055

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=C(NC2=NC=C(N3C=NC=C23)C2=CC=CC=C2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H13ClN4/c19-14-8-4-5-9-15(14)22-18-17-10-20-12-23(17)16(11-21-18)13-6-2-1-3-7-13/h1-12H,(H,21,22)

> <INCHI_KEY>
NNBICZMPIJMWGC-UHFFFAOYSA-N

> <FORMULA>
C18H13ClN4

> <MOLECULAR_WEIGHT>
320.776

> <EXACT_MASS>
320.082874143

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.17497641941844955

> <JCHEM_AVERAGE_POLARIZABILITY>
33.52211935178991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.399387701

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.771403375045868

> <JCHEM_PKA_STRONGEST_BASIC>
6.326513657066323

> <JCHEM_POLAR_SURFACE_AREA>
42.22

> <JCHEM_REFRACTIVITY>
92.798

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08055

> <DRUG_GROUPS>
experimental

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

$$$$