Mrv1909 02112011102D          

 13 13  0  0  0  0            999 V2000
   -2.5007   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 11  3  1  0  0  0  0
  4  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7 12  2  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03434

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)(=O)CCCN1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)

> <INCHI_KEY>
DVLFYONBTKHTER-UHFFFAOYSA-N

> <FORMULA>
C7H15NO4S

> <MOLECULAR_WEIGHT>
209.263

> <EXACT_MASS>
209.072178663

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5672490295444717

> <JCHEM_AVERAGE_POLARIZABILITY>
20.791118657051328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(morpholin-4-yl)propane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-2.425969059909364

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9625622930346373

> <JCHEM_PKA_STRONGEST_BASIC>
6.882464284801161

> <JCHEM_POLAR_SURFACE_AREA>
66.84

> <JCHEM_REFRACTIVITY>
48.614300000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decyl formate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03434

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02224

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(N-morpholino)propanesulfonic acid

> <SYNONYMS>
3-morpholinopropanesulfonic acid; MOPS; Morpholinopropane sulfonic acid

$$$$