23830
  -OEChem-07272210463D

 33 33  0     0  0  0  0  0  0999 V2000
    4.1210   -0.0142   -0.1782 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9128   -0.5768   -1.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679   -0.3161   -1.6006 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9415    1.1593    0.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724   -1.1745    0.6754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400    0.3741    0.0296 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1473   -0.1885    0.4866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104   -0.8675    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432    1.4906    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201   -1.2769    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690    1.0146   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334    0.7964    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835   -0.6090    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0054   -0.3069    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4954    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535    0.1452   -0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   -1.6820    0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339   -0.6485    1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485    1.7736    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821    2.3362   -0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -2.1550    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629   -1.5810   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2764    0.8359   -1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958    1.8604   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544    1.0229    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2474    1.7021   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816   -0.9067   -0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762   -1.4954    0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8709   -1.2299    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0248    0.0410    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426    0.7817    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136    1.3891   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5702   -1.2642   -1.5636 H   0  0  0  0  0  0  0  0  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
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <DATABASE_ID>
DB16872

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCN1CCN(CCS(O)(=O)=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)

> <INCHI_KEY>
JKMHFZQWWAIEOD-UHFFFAOYSA-N

> <FORMULA>
C8H18N2O4S

> <MOLECULAR_WEIGHT>
238.3

> <EXACT_MASS>
238.098728242

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.4375293641579406

> <JCHEM_AVERAGE_POLARIZABILITY>
24.523016336432654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-3.1123047286842005

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.593097662745091

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3364348908824941

> <JCHEM_PKA_STRONGEST_BASIC>
7.339400135085581

> <JCHEM_POLAR_SURFACE_AREA>
81.08

> <JCHEM_REFRACTIVITY>
57.01680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10S)-8-oxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2(7),3,5,12,14,16-hexaene-5,6,10,14,15-pentol

> <JCHEM_VEBER_RULE>
0

$$$$