14368760
  -OEChem-10051721013D

 37 37  0     0  0  0  0  0  0999 V2000
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   -4.7588    2.3122   -0.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330    0.5461   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451   -0.4185   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8413   -0.0964    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737    0.2667   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0431    0.8461    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -0.6721   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3275    0.1404    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821   -0.3696   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096    0.5572   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -1.6946   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7410    0.1531    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001   -2.0986    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361   -1.1748    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213    1.1164    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070    1.4071    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6724    0.9363   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -0.7956    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -1.2836   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0413   -0.9828   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191   -0.4488    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5360   -0.7081    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07355

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$