23729157
  -OEChem-10051722423D

 31 32  0     0  0  0  0  0  0999 V2000
   -3.1566   -1.5049   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -0.0827   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360   -2.3155   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330    0.5571    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214   -2.2704    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759    1.2230   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    2.0089   -1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891    2.0083    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246   -0.3226    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482   -1.3172   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157   -1.6928    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.2797   -2.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557    1.2763    2.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596   -0.0133    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487   -1.3907    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566    0.8953    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812    1.6614    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642    1.0816   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    2.9727   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126    2.2442   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0132    2.9723    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190    2.2424    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    0.3638   -2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041    1.0179   -2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    1.9226   -3.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717    0.3601    2.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556    1.9172    3.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186    1.0149    2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -3.3176   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377   -1.8366    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    2.3409    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  2  0  0  0  0
  4 14  1  0  0  0  0
  5 11  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  3  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12209

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(CC)N1C(=O)NC2=NC=C(N=C12)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4O/c1-4-8-7-13-10-11(14-8)16(12(17)15-10)9(5-2)6-3/h1,7,9H,5-6H2,2-3H3,(H,13,15,17)

> <INCHI_KEY>
RSQGZEAXODVTOL-UHFFFAOYSA-N

> <FORMULA>
C12H14N4O

> <MOLECULAR_WEIGHT>
230.271

> <EXACT_MASS>
230.116761087

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.23344722312166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-ethynyl-1-(pentan-3-yl)-1H,2H,3H-imidazo[4,5-b]pyrazin-2-one

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
2.299092338666667

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.423263214646967

> <JCHEM_PKA_STRONGEST_BASIC>
-2.019949073227995

> <JCHEM_POLAR_SURFACE_AREA>
58.120000000000005

> <JCHEM_REFRACTIVITY>
62.439600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ethynyl-1-(pentan-3-yl)-3H-imidazo[4,5-b]pyrazin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$