32594
  -OEChem-02282018013D

 26 26  0     0  0  0  0  0  0999 V2000
   -0.7525    1.7842   -0.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   -1.7668   -0.3800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0501    0.0026    0.3663 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772    0.3769   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3830    0.0631   -1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015    1.3869    0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -0.9144    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945   -0.4399   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    0.4355   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -2.1996    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -1.3306    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444    2.6021    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3399    0.7979   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -0.6895   -1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    0.9551   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    0.9931    1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    2.3114    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    1.6577    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924   -0.7209    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395   -1.3309    1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077   -1.6766   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -3.2707    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959   -1.6792    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278    2.5019    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469    2.3674   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774    3.6438   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  2  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04512

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(CC(C)C)N=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/h4-5,7H,6H2,1-3H3

> <INCHI_KEY>
UXFSPRAGHGMRSQ-UHFFFAOYSA-N

> <FORMULA>
C9H14N2O

> <MOLECULAR_WEIGHT>
166.2203

> <EXACT_MASS>
166.11061308

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.43635530723283e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
18.38099454173333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-3-(2-methylpropyl)pyrazine

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
1.5381810036666668

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.9760616216891668

> <JCHEM_POLAR_SURFACE_AREA>
35.010000000000005

> <JCHEM_REFRACTIVITY>
46.8889

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
1

$$$$