Mrv1909 11262017152D          

 17 17  0  0  0  0            999 V2000
    2.4925   -0.0320    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.3659   -0.0320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6106   -0.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -0.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627   -0.3002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2483   -1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -0.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197    0.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632   -0.0320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758    0.6824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506   -0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -0.4447    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1598   -0.7592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872    0.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4925   -0.2234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  8  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 10  1  0  0  0  0
  2  9  1  6  0  0  0
  3 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  5 17  1  6  0  0  0
M  CHG  2   1   1  13  -1
M  END
> <DATABASE_ID>
DB15950

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@]12CC[C@@](CS([O-])(=O)=O)(C(=O)C1)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O4S.Na/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;/h7H,3-6H2,1-2H3,(H,12,13,14);/q;+1/p-1/t7-,10-;/m1./s1

> <INCHI_KEY>
AWMAOFAHBPCBHJ-YZUKSGEXSA-M

> <FORMULA>
C10H15NaO4S

> <MOLECULAR_WEIGHT>
254.28

> <EXACT_MASS>
254.05887442

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999845112777

> <JCHEM_AVERAGE_POLARIZABILITY>
59.55019223894084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium [(1S,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonate

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
0.9826071506666663

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8099843265151195

> <JCHEM_PKA_STRONGEST_BASIC>
-7.515775717001276

> <JCHEM_POLAR_SURFACE_AREA>
74.27000000000001

> <JCHEM_REFRACTIVITY>
53.539

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-{4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl}-2-oxoethyl)-3,4-dihydro-2H-pyridine-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15950

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Sodium camphorsulfonate

> <SYNONYMS>
Sodium camsylate

> <PRODUCTS>
Broncho Tuss Adult; Broncho Tuss Infant

$$$$