Mrv1909 02122015382D          

 14 14  0  0  0  0            999 V2000
    0.9729    2.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248    1.6495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477    2.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412    0.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016   -0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -0.8361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -0.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477   -1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477   -2.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -2.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02219

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)(=O)CCCNC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)

> <INCHI_KEY>
PJWWRFATQTVXHA-UHFFFAOYSA-N

> <FORMULA>
C9H19NO3S

> <MOLECULAR_WEIGHT>
221.317

> <EXACT_MASS>
221.108564169

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00035170485133206864

> <JCHEM_AVERAGE_POLARIZABILITY>
24.00910378879772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(cyclohexylamino)propane-1-sulfonic acid

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-0.5317804837349662

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5311545586020926

> <JCHEM_PKA_STRONGEST_BASIC>
10.453650237823716

> <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

> <JCHEM_REFRACTIVITY>
55.2593

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hadacidin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02219

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01070

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(cyclohexylamino)propanesulfonic acid

> <SYNONYMS>
3-(Cyclohexylamino)-1-propanesulfonic acid; 3-Cyclohexylaminopropane-1-sulphonic acid; CAPS

$$$$