8771
  -OEChem-04031815303D

 49 48  0     1  0  0  0  0  0999 V2000
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   -2.1964    0.5258   -0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4938    2.6792   -0.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7095    1.5321    1.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697    2.7048    0.8682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160    0.8212   -0.1516 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6336    0.4394   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171   -0.1046    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803   -0.4844    0.5873 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0289   -0.4051    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738    1.7316   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352   -1.8235   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687   -0.0750    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730   -2.2285   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263    1.0331   -2.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106   -1.3217    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0759   -2.3664    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523   -3.5492   -1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623   -1.0111    1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566    1.4351    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025    1.3229   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811   -0.3091   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880    0.6685    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050   -0.9718    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956   -0.5607    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.0185    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352   -1.0434   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031    2.5968   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647    2.1430   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774   -2.6160    0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614   -1.7761   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575    0.5670    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    0.4947   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021   -1.4627   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6494    0.6424   -2.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490    0.2126   -2.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    1.7464   -3.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853   -1.9866   -0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648   -1.8752    1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6594   -3.0765    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2107   -1.4054    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0709   -2.7223    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417   -4.3621   -0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1635   -3.8348   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415   -3.4601   -2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513   -0.4942    0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8306   -0.3747    1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133   -1.9355    1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821    3.5526   -0.4768 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  9  1  0  0  0  0
  3 49  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
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 11 15  1  0  0  0  0
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 11 29  1  0  0  0  0
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 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
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 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
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 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
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 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
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 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11328

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCC(CC)CCC(CC(C)C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H30O4S/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17/h12-14H,5-11H2,1-4H3,(H,15,16,17)

> <INCHI_KEY>
GROJOWHVXQYQGN-UHFFFAOYSA-N

> <FORMULA>
C14H30O4S

> <MOLECULAR_WEIGHT>
294.45

> <EXACT_MASS>
294.18648062

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
33.52721007955235

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(7-ethyl-2-methylundecan-4-yl)oxy]sulfonic acid

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
5.040855316333333

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0539651794539706

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
77.77269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7-ethyl-2-methylundecan-4-yl)oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$