11005
  -OEChem-10051721163D

 44 43  0     0  0  0  0  0  0999 V2000
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   -7.2651   -1.3804   -0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    0.4532    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   -0.3743    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959   -0.4439    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    0.5253    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806    0.3867    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876   -0.2518    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548   -0.4630    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605    0.5959   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8738    0.3143    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6482   -0.2336   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1431   -0.5389   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9037    0.6403   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4200    0.2795   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1870   -0.1599   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638    1.0651    0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    1.1416   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -1.0012   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301   -1.0480    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811   -1.1183    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806   -1.0703   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521    1.1748    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301    1.1838   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835    1.0359    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    1.0462   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739   -0.9476   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394   -0.8707    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2931   -0.3798   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 16  2  0  0  0  0
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  3 18  1  0  0  0  0
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  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
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  8 10  1  0  0  0  0
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 15 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08231

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)

> <INCHI_KEY>
TUNFSRHWOTWDNC-UHFFFAOYSA-N

> <FORMULA>
C14H28O2

> <MOLECULAR_WEIGHT>
228.3709

> <EXACT_MASS>
228.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9911254106549637

> <JCHEM_AVERAGE_POLARIZABILITY>
30.096995398489902

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tetradecanoic acid

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
5.367445447666666

> <ALOGPS_LOGS>
-5.12

> <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>
67.88159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$