44539571
  -OEChem-05122415362D

 47 51  0     0  0  0  0  0  0999 V2000
    5.2531   -3.9160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.4351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -1.4768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    3.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8807    3.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5365    4.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283    4.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -1.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -2.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -2.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209   -3.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   -3.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673   -2.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101   -4.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458   -2.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886   -4.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564   -3.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4597    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1612    3.0899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4336    3.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560    4.6351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    3.8017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9812    4.8152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478    5.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144   -0.9366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -0.0649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177   -2.4764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3747   -2.0443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7960   -4.7899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9598   -2.3783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3812   -5.1240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4631   -3.9182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  3 13  1  0  0  0  0
  4 15  2  0  0  0  0
  4 17  1  0  0  0  0
  5 15  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44539571

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
561

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAABgAWAAAAA8WIAAAAAAAFgB/AAAHgAQAAAADQzBnwQ98LdMGACoA7Z3ZACCgC03EqAJ2CG4dNiIaPLA3fGUJQhogALIyacYiMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-(8-amino-3-cyclobutyl-imidazo[1,5-a]pyrazin-1-yl)-2-pyridyl]-phenyl-methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[5-(8-amino-3-cyclobutyl-1-imidazo[1,5-a]pyrazinyl)-2-pyridinyl]-phenylmethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[5-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)pyridin-2-yl]-phenylmethanone

> <PUBCHEM_IUPAC_NAME>
[5-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)pyridin-2-yl]-phenylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-(8-azanyl-3-cyclobutyl-imidazo[1,5-a]pyrazin-1-yl)pyridin-2-yl]-phenyl-methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-(8-amino-3-cyclobutyl-imidazo[1,5-a]pyrazin-1-yl)-2-pyridyl]-phenyl-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19N5O/c23-21-19-18(26-22(15-7-4-8-15)27(19)12-11-24-21)16-9-10-17(25-13-16)20(28)14-5-2-1-3-6-14/h1-3,5-6,9-13,15H,4,7-8H2,(H2,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
APOKKTYEMFXRPK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
369.15896025

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
369.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(C1)C2=NC(=C3N2C=CN=C3N)C4=CN=C(C=C4)C(=O)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(C1)C2=NC(=C3N2C=CN=C3N)C4=CN=C(C=C4)C(=O)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
86.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.15896025

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  15  8
14  17  8
16  18  8
16  19  8
18  20  8
2  11  8
2  12  8
2  14  8
20  21  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
3  11  8
3  13  8
4  15  8
4  17  8
6  19  8
6  21  8

$$$$