MR6
  Mrv0541 02241213562D          

 17 19  0  0  0  0            999 V2000
   -1.8344   -1.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219   -0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219    0.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344    1.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969    0.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255   -0.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101   -0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391   -0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246    0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255    0.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 11 16  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08207

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(=CC(C)=C1)C1=NC2=C(O1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H13NO/c1-10-7-11(2)9-12(8-10)15-16-13-5-3-4-6-14(13)17-15/h3-9H,1-2H3

> <INCHI_KEY>
BIHLSRJPJFOESJ-UHFFFAOYSA-N

> <FORMULA>
C15H13NO

> <MOLECULAR_WEIGHT>
223.2698

> <EXACT_MASS>
223.099714043

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4104314474426355e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
26.0184560384093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,5-dimethylphenyl)-1,3-benzoxazole

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.371478434666667

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.14961555203965016

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
77.9071

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08207

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(3,5-DIMETHYLPHENYL)-1,3-BENZOXAZOLE

$$$$