44422489
  -OEChem-10051721133D

 42 45  0     0  0  0  0  0  0999 V2000
   -1.5474   -1.1896   -0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -0.9469   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968    0.6913    0.0115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504   -3.4161   -0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -1.5814   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -0.5841   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745    0.1632    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527   -0.0898   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989    0.3511   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052    0.3287    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2613    0.6530    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    1.0381    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569   -2.9557   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008   -2.3347    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    1.2105   -1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038    1.1880    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289   -0.0800   -2.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419   -0.1266    2.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502    1.6289    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9140    0.8863   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239    0.8841    1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2293    1.3509   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2391    1.3486    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8918    1.5820   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002   -1.9330   -0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273    2.1089    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796   -3.6392   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -2.3235    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3352    1.5645   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3462    1.5248    2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867   -1.1725   -2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222    0.3295   -2.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    0.2662   -3.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362    0.2808    2.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995   -1.2201    2.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562    0.2034    3.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3054    2.2984    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113    0.7102   -2.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290    0.7061    2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7377    1.5324   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7552    1.5283    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9159    1.9437   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 16  2  0  0  0  0
 10 18  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
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 17 33  1  0  0  0  0
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 18 36  1  0  0  0  0
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 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
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 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08056

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KKYYLKPGILUPOA-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$