LIM
  Mrv0541 02231217222D          

 18 17  0  0  0  0            999 V2000
   -5.0142    0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996   -0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5851    0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706   -0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561    0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415   -0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270    0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125   -0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311    0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456   -0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602    0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747   -0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9892    0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286   -0.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5851    1.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0142    1.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04039

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB04039

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02034

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Oxo-Pentadecanoic Acid

$$$$