985
  -OEChem-12131811573D

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    1.7700   -0.4356    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    0.4509    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463    0.4092    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911   -0.3346    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949   -0.4722    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721    0.5050   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    0.3187    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539   -0.3321   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8930   -0.5009   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5986    0.5561    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1645    0.3517   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9165   -0.2275   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4506   -0.4776   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1730    0.6435   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7192    0.3603   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0499    1.1058   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675    1.0123    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2778   -1.0564   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03796

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)

> <INCHI_KEY>
IPCSVZSSVZVIGE-UHFFFAOYSA-N

> <FORMULA>
C16H32O2

> <MOLECULAR_WEIGHT>
256.4241

> <EXACT_MASS>
256.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.35684664668638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadecanoic acid

> <ALOGPS_LOGP>
7.23

> <JCHEM_LOGP>
6.256582777666667

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
77.08359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
palmitic acid

> <JCHEM_VEBER_RULE>
0

$$$$