Mrv1572004221604492D          

 17 16  0  0  0  0            999 V2000
    1.2503   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -1.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    1.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806    1.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -0.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    0.5156    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0825    0.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4325   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6700    0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450    0.1429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13483

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNCC.OC1=CC(=C(O)C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O5S.C4H11N/c7-4-1-2-5(8)6(3-4)12(9,10)11;1-3-5-4-2/h1-3,7-8H,(H,9,10,11);5H,3-4H2,1-2H3

> <INCHI_KEY>
HBGOLJKPSFNJSD-UHFFFAOYSA-N

> <FORMULA>
C10H17NO5S

> <MOLECULAR_WEIGHT>
263.31

> <EXACT_MASS>
263.082743825

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
15.980552204019384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-dihydroxybenzene-1-sulfonic acid; diethylamine

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
1.197021889333333

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.54169544920961

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7760889797238244

> <JCHEM_PKA_STRONGEST_BASIC>
-5.963743809778397

> <JCHEM_POLAR_SURFACE_AREA>
94.82999999999998

> <JCHEM_REFRACTIVITY>
40.6423

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dihydroxybenzenesulfonic acid; diethylamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13483

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Etamsylate

> <SYNONYMS>
Etamsylate; Ethamsylate

$$$$