14253
  -OEChem-10051720023D

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    8.8776    1.0142   -1.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9294    0.2301    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1867    0.3930    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997   -0.6192    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4726   -0.4182   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868    0.2032    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7472    0.4273    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7569   -0.6357    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0314   -0.3909   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0413    0.1983    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2977   -0.6451   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5864   -0.3458   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1864   -1.1470   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980   -1.3869    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4500   -0.9197   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5188    0.7034    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02776

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCCCCCCCCCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3,(H,17,18,19)

> <INCHI_KEY>
SSILHZFTFWOUJR-UHFFFAOYSA-N

> <FORMULA>
C16H34O3S

> <MOLECULAR_WEIGHT>
306.504

> <EXACT_MASS>
306.222865644

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999740308821

> <JCHEM_AVERAGE_POLARIZABILITY>
38.81677128129309

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadecane-1-sulfonic acid

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
5.8505386433333335

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5855427919457954

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
85.74089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$