Mrv1909 01202020202D          

 18 18  0  0  0  0            999 V2000
    0.5276   -0.0093    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356   -0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373    0.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -0.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356   -1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -0.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373    2.5485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373   -1.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -1.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373   -2.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007   -1.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9 15  1  0  0  0  0
 10  1  1  0  0  0  0
 11  7  2  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 14  4  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 12  8  2  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002435

> <DATABASE_NAME>
drugbank

> <SMILES>
O.CC1=CC(=C(C=C1)N1CCNCC1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O3S.H2O/c1-9-2-3-10(11(8-9)17(14,15)16)13-6-4-12-5-7-13;/h2-3,8,12H,4-7H2,1H3,(H,14,15,16);1H2

> <INCHI_KEY>
ZRQKZWAOIRVBFD-UHFFFAOYSA-N

> <FORMULA>
C11H18N2O4S

> <MOLECULAR_WEIGHT>
274.34

> <EXACT_MASS>
274.098728242

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.014353202445741897

> <JCHEM_AVERAGE_POLARIZABILITY>
26.283893431063035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2-(piperazin-1-yl)benzene-1-sulfonic acid hydrate

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
0.021262417497881648

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.719694444387541

> <JCHEM_PKA_STRONGEST_BASIC>
8.836772467655623

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
66.90570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoxonium chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002435

> <NAME>
Caldaret monohydrate

> <DRUG_DRUGBANK_ID>
DB06231

> <DRUG_NAME>
Caldaret

> <CAS_NUMBER>
192509-24-3

> <UNII>
2SH110E854

$$$$