B77
  Mrv0541 02241213252D          

 17 18  0  0  0  0            999 V2000
   -1.4107    2.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107    1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963    0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963    0.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107   -0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252    0.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252    0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107   -1.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252   -1.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182   -0.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327    0.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616    0.1725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761   -0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761   -1.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616   -1.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -1.0650    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
  4  5  2  0  0  0  0
  4 10  1  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>
DB07427

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07427

> <DRUG_GROUPS>
experimental

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

$$$$