69301
  -OEChem-09232012103D

 24 24  0     0  0  0  0  0  0999 V2000
    2.7192   -0.4482    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714    2.5790    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -2.1307   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763   -0.2270   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916    1.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847   -1.0784    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8848    1.0783   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915   -1.3054   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763    0.2269    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535   -1.8073    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115    3.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421   -1.8271    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    1.8739   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115   -2.3422   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341    0.4683    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393   -2.3303    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484   -1.7966    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -2.3303   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681    4.5775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985    3.6239   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987    3.6239    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380   -1.2934   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377   -1.2936    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6803   -2.7807    0.0000 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  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15875

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(OC)=CC(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3

> <INCHI_KEY>
LKUDPHPHKOZXCD-UHFFFAOYSA-N

> <FORMULA>
C9H12O3

> <MOLECULAR_WEIGHT>
168.192

> <EXACT_MASS>
168.078644246

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.020158448768284e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
17.573591835546466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,5-trimethoxybenzene

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.5002320189999994

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.370478967974307

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
45.4476

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
1

$$$$