4476947
  -OEChem-10051720273D

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   -6.5284    0.4626   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035   -0.2079    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7629   -0.4418   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541    0.6711    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0528    0.3771   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2811   -0.5187   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9597   -0.1123    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2207    0.7308   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5317   -0.0128   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04039

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCCCCCCC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18/h2-13H2,1H3,(H,17,18)

> <INCHI_KEY>
CJTNJZWHYGHVCD-UHFFFAOYSA-N

> <FORMULA>
C15H28O3

> <MOLECULAR_WEIGHT>
256.381

> <EXACT_MASS>
256.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9972400095219534

> <JCHEM_AVERAGE_POLARIZABILITY>
31.76339933439116

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-oxopentadecanoic acid

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
5.1447307513333325

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.483687482072895

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.442108407321206

> <JCHEM_PKA_STRONGEST_BASIC>
-7.537532992598464

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
73.17579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$