Mrv1909 02282023012D          

 12 12  0  0  0  0            999 V2000
   -0.3611    0.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611   -0.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    1.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    1.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796   -0.4736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -0.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947    0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    0.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947   -0.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -1.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    0.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947    1.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04512

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB04512

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02668

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Isobutyl-3-methoxypyrazine

> <SYNONYMS>
3-Isobutyl-2-methoxypyrazine

$$$$