Mrv1909 07272214462D          

 15 15  0  0  0  0            999 V2000
    2.4752    0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    1.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -0.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002    0.3020    0.0000 O   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  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16872

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB16872

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
HEPES

> <SYNONYMS>
4-(2-Hydroxyethyl)-1-piperazineethane sulfonic acid; 4-(2-Hydroxyethyl)-1-piperazineethane sulphonic acid

$$$$