46937073
  -OEChem-10051721023D

 32 33  0     0  0  0  0  0  0999 V2000
    0.1928   -0.3313   -0.6831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105    1.6680    0.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314   -0.0575    0.3197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -0.4674   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920   -1.7316   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620    0.8340   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018    0.6751   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405   -1.8532    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    0.5223   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    0.5535    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195   -0.7108    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737   -2.9655   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379   -0.2416    1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537    0.9965   -0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932   -0.5010    1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861    0.6816   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648    2.9289    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346    1.6471   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749    1.1696    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494    1.6447   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994   -2.8306    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693   -0.8116    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840   -3.0077   -1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   -2.9787    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591   -3.8757   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342   -0.6277    1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630    1.5936   -1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718   -1.0923    2.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550    1.0270   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1154    3.7032    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    3.0676   -0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641    3.0766    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 22  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 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  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>
DB07428

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
MBHBRRBLXCXQKV-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>
0.009784363992474177

> <JCHEM_AVERAGE_POLARIZABILITY>
25.104736266572747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(5-methoxy-2-methylphenoxy)methyl]pyridine

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.678125364333334

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.994802820918867

> <JCHEM_POLAR_SURFACE_AREA>
31.35

> <JCHEM_REFRACTIVITY>
66.48130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$