8180
  -OEChem-07252215133D

 35 34  0     0  0  0  0  0  0999 V2000
   -6.4053    0.6006   -0.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3191   -1.3952   -0.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    0.5541    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -0.3038    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156   -0.2663    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    0.5165    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832    0.5942    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645   -0.3938   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748   -0.2299    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1846    0.3735   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0226    0.6427   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133   -0.5212   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2913   -0.1714   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676    1.1321   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    1.2795    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210   -1.0167   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -0.8962    0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -0.8518    1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421   -0.9848   -0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854    1.1943    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    1.1381   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798    1.2822    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4657    1.2128   -0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916   -1.0905   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8732   -1.0028    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562   -0.9450   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167   -0.8247    1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2003    0.9450   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2451    1.1016    0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767    1.2462   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783    1.3122    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4066   -1.2418   -0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4508   -1.0770    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3250    0.0791   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2237    0.0608   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 35  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  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  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16857

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)

> <INCHI_KEY>
ZDPHROOEEOARMN-UHFFFAOYSA-N

> <FORMULA>
C11H22O2

> <MOLECULAR_WEIGHT>
186.295

> <EXACT_MASS>
186.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9911254106549637

> <JCHEM_AVERAGE_POLARIZABILITY>
23.72636853637946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
undecanoic acid

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.033739452666666

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
54.0786

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tyrosol

> <JCHEM_VEBER_RULE>
1

$$$$