Mrv1909 09302019482D          

 16 14  0  0  0  0            999 V2000
    3.9403   -0.1052    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.7965    0.2547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5146   -0.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896    1.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2394   -0.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249    0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179   -0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707    0.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -1.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9403   -0.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301   -0.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483    0.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -0.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    0.2307    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7559   -1.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  1  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  CHG  2   1   1  15  -1
M  END
> <DATABASE_ID>
DBSALT003045

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CC(C)(CO)[C@@H](O)C(=O)NCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO5.Na/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;+1/p-1/t7-;/m0./s1

> <INCHI_KEY>
GQTHJBOWLPZUOI-FJXQXJEOSA-M

> <FORMULA>
C9H16NNaO5

> <MOLECULAR_WEIGHT>
241.219

> <EXACT_MASS>
241.0926169

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0017093410265063868

> <JCHEM_AVERAGE_POLARIZABILITY>
21.47123638197789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoate

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-1.3553751066666662

> <ALOGPS_LOGS>
-0.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.685728183953428

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3547414254714205

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7860052632571373

> <JCHEM_POLAR_SURFACE_AREA>
109.69

> <JCHEM_REFRACTIVITY>
62.348200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium pantothenate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003045

> <NAME>
Sodium pantothenate

> <DRUG_DRUGBANK_ID>
DB01783

> <DRUG_NAME>
Pantothenic acid

> <CAS_NUMBER>
867-81-2

> <UNII>
OES0R93F0C

$$$$