MR4
  Mrv0541 02241213562D          

 18 20  0  0  0  0            999 V2000
   -2.1110    1.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985    0.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735    0.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1110   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360   -0.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985   -0.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1110   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735   -0.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489    0.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480    0.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480   -0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489   -0.6874    0.0000 N   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  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4  5  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 18  2  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
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08205

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(=CC(C)=C1O)C1=NC2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13NO2/c1-9-7-11(8-10(2)14(9)17)15-16-12-5-3-4-6-13(12)18-15/h3-8,17H,1-2H3

> <INCHI_KEY>
NORYHCMDDBZXDX-UHFFFAOYSA-N

> <FORMULA>
C15H13NO2

> <MOLECULAR_WEIGHT>
239.2692

> <EXACT_MASS>
239.094628665

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0016654493149468393

> <JCHEM_AVERAGE_POLARIZABILITY>
26.900529752122317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(1,3-benzoxazol-2-yl)-2,6-dimethylphenol

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.067913113

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.77770290988225

> <JCHEM_PKA_STRONGEST_BASIC>
0.20416381387053775

> <JCHEM_POLAR_SURFACE_AREA>
46.260000000000005

> <JCHEM_REFRACTIVITY>
79.888

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08205

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(1,3-BENZOXAZOL-2-YL)-2,6-DIMETHYLPHENOL

$$$$