23722944
  -OEChem-10051721163D

 30 32  0     0  0  0  0  0  0999 V2000
    0.9537    0.9945    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446   -1.2700    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448   -0.0898    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883   -0.1945   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    1.2673    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194   -1.1423    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   -1.2438    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524    1.1658    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271    0.1133    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686    0.6261   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202   -0.7599    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    2.6094   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1574   -2.3760   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800    1.4598   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.3914    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6212    0.8143   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180   -0.5827    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649   -2.2282    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665    2.0821   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0117    0.1919    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845    2.9819   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933    2.5685    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114    3.3284    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3432   -2.7048    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206   -2.2008   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -3.1875   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    2.5392   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591   -2.4729    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305    1.4107   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6997   -1.0501    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08207

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$