5084146
  -OEChem-10061700133D

 33 33  0     0  0  0  0  0  0999 V2000
    1.7852   -0.2568   -0.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3312    1.6069   -0.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3591   -0.4882    0.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452    0.2650    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243   -0.3119   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5038    0.2517   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -0.8007   -1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169   -0.7146   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4148    0.8681    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865    0.4167   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -1.7667    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    0.4970   -0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -1.6864    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963   -0.5547    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357    2.6746    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -0.3043    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    1.2896    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098    0.2688   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -1.3527   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6108    0.8087   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8238   -0.7783   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331   -1.8460   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412   -0.2475   -2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    1.9105    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3553    0.3165    1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4546    0.8468    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875    1.2388   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -2.6518    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140   -2.5088    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    0.3427    0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194    3.4686    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177    3.0766    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241    2.3383    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11299

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCOCC1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O3/c1-3-4-7-15-9-10-5-6-11(13)12(8-10)14-2/h5-6,8,13H,3-4,7,9H2,1-2H3

> <INCHI_KEY>
VLDFMKOUUQYFGF-UHFFFAOYSA-N

> <FORMULA>
C12H18O3

> <MOLECULAR_WEIGHT>
210.2695

> <EXACT_MASS>
210.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0012149967332071843

> <JCHEM_AVERAGE_POLARIZABILITY>
24.212367813457007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(butoxymethyl)-2-methoxyphenol

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.7116849796666673

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.914896899216428

> <JCHEM_PKA_STRONGEST_BASIC>
-4.081491988696418

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
59.94280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$