8778
  -OEChem-07061815483D

 43 42  0     0  0  0  0  0  0999 V2000
    6.8251   -0.1097   -0.0043 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3178    0.5233    0.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7887    1.1858    0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9625   -0.9711    1.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0895   -0.6287   -1.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781    0.4694   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647   -0.3632   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -0.3804   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7757    0.4295   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800    0.4523   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0240   -0.4553   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531   -0.3975   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3322    0.3416    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062    0.4826    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5808   -0.5383    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1894   -0.3385   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8509    0.2981    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707    1.0969    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818    1.1494   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747   -1.0039    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354   -1.0385   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123   -0.9994   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076   -1.0686    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7940    1.0374   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989    1.1277    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    1.1313   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    1.0812    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9759   -1.0995    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0278   -1.1188   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470   -1.0848    0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741   -1.0095   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3178    1.0175    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3856    0.9744   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    1.0941    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    1.1926   -0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5644   -1.1304    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5870   -1.2431   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2262   -1.0179    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282   -0.9355   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9107    0.8748   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7320   -0.3487    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8884    0.9966    0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7560    0.9953    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2 16  1  0  0  0  0
  3 43  1  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
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03967

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCCCCCCOS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)

> <INCHI_KEY>
MOTZDAYCYVMXPC-UHFFFAOYSA-N

> <FORMULA>
C12H26O4S

> <MOLECULAR_WEIGHT>
266.397

> <EXACT_MASS>
266.15518001

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.497280507517537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(dodecyloxy)sulfonic acid

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
4.4168570339999995

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.450855135938677

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
68.93469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-dodecyl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$