Mrv1909 09232016102D          

 12 12  0  0  0  0            999 V2000
    1.0715    1.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    1.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    1.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604   -0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624   -1.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   -1.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    0.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11  2  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15875

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB15875

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,3,5-Trimethoxybenzene

> <SYNONYMS>
1,3,5-Trimethoxybenzene; 1,3,5-Trimethyoxybenzene; Phloroglucinol trimethyl ether; sym-Trimethoxybenzene

$$$$