24778468
  -OEChem-10051721263D

 39 38  0     0  0  0  0  0  0999 V2000
   -8.8270   -0.8901   -0.0147 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2129   -0.4519    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6956   -0.5947    0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6112    1.4080    0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5782    1.3977   -0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310   -0.5562   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194    0.3247   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    0.2883   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948   -0.5196    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561   -0.5944   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449    0.3609    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0671    0.2000   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186   -0.4811    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3355   -0.6482   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0676    0.3889    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5880    0.1856    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4278    0.1822   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359   -1.1875    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074   -1.2269   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    0.9785    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    0.9733   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    0.9737    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    0.9033   -0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181   -1.1559   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906   -1.1856    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400   -1.2740   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354   -1.2225    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319    0.9822    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383    1.0413   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0805    0.8732    0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759    0.8482   -0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271   -1.1317   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3655   -1.2705   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3329   -1.3000    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0876    1.0226    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0757    1.0266   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5186   -0.0615    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7634    0.0697   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 39  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  1  0  0  0  0
  3 38  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
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  9 25  1  0  0  0  0
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 15 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08712

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCCCCCCCCCOC(S)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O4S/c13-11(14)9-7-5-3-1-2-4-6-8-10-16-12(15)17/h1-10H2,(H,13,14)(H,15,17)

> <INCHI_KEY>
XSZQJZYGKSSUAF-UHFFFAOYSA-N

> <FORMULA>
C12H22O4S

> <MOLECULAR_WEIGHT>
262.366

> <EXACT_MASS>
262.123879882

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9910274365277538

> <JCHEM_AVERAGE_POLARIZABILITY>
30.032391499913192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-[(sulfanylcarbonyl)oxy]undecanoic acid

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
4.0250976793333315

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.956798311007666

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.991153955017319

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
68.4271

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$