B78
  Mrv0541 02241213252D          

 17 18  0  0  0  0            999 V2000
   -1.0636    0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -2.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -2.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    0.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798    1.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798    2.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943    2.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    2.0657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    1.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943    0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07428

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07428

> <DRUG_GROUPS>
experimental

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

$$$$