AI7
  Mrv0541 02241213222D          

 17 17  0  0  0  0            999 V2000
   -4.1279   -1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1279   -3.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8423   -2.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734   -1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5568   -1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700   -1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134   -2.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845   -1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879   -1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134   -1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590   -1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555   -1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8423   -1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2713   -1.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989   -1.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5568   -0.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  3  2  2  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8  6  1  0  0  0  0
  9 10  1  0  0  0  0
 11 16  1  0  0  0  0
 13 12  1  0  0  0  0
 14  1  2  0  0  0  0
 15  5  2  0  0  0  0
 16  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07355

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCOC1=CC=CC(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O3/c1-2-3-4-5-6-10-17-13-9-7-8-12(11-13)14(15)16/h7-9,11H,2-6,10H2,1H3,(H,15,16)

> <INCHI_KEY>
FOFZVIUYGPBWLV-UHFFFAOYSA-N

> <FORMULA>
C14H20O3

> <MOLECULAR_WEIGHT>
236.3068

> <EXACT_MASS>
236.141244506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993109299172569

> <JCHEM_AVERAGE_POLARIZABILITY>
27.5936743823075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(heptyloxy)benzoic acid

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
4.1307624679999995

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8385627591653027

> <JCHEM_PKA_STRONGEST_BASIC>
-4.850097196843326

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
67.454

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07355

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(heptyloxy)benzoic acid

$$$$