44129642
  -OEChem-10051721023D

 32 33  0     0  0  0  0  0  0999 V2000
    0.0873   -0.3883    0.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    2.1454    0.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946   -1.4044    0.4333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312   -0.2389    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793   -1.2317   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    1.0326    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285   -1.3711    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935   -1.1063   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330    0.0397   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358    1.1718   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054   -0.6056   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313   -2.4422   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    0.6214   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    1.0563   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    0.2622   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653   -0.9485    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592    3.4073    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013   -2.3634    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261   -0.9873   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   -2.1730   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9837    0.1604   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6332    2.1265   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1736   -2.7899   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9093   -3.2531    0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2787   -2.2301   -0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803    1.2330   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328    2.0124   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9185    0.5812    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625   -1.6047    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009    4.1799    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4425    3.5656    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278    3.5377   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  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 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07427

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(OCC2=NC=CC=C2)C=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15NO2/c1-11-6-7-13(16-2)14(9-11)17-10-12-5-3-4-8-15-12/h3-9H,10H2,1-2H3

> <INCHI_KEY>
AVXQTLSOXWQOHO-UHFFFAOYSA-N

> <FORMULA>
C14H15NO2

> <MOLECULAR_WEIGHT>
229.2744

> <EXACT_MASS>
229.110278729

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005997958524122582

> <JCHEM_AVERAGE_POLARIZABILITY>
25.3164944731781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-methoxy-5-methylphenoxy)methyl]pyridine

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.7595972546666667

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.778264025260876

> <JCHEM_POLAR_SURFACE_AREA>
31.35

> <JCHEM_REFRACTIVITY>
65.9591

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$