Mrv1909 09142018552D          

 19 16  0  0  0  0            999 V2000
    1.7064    1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    1.9344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    0.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995    0.6838    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1285   -1.4073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175   -0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285    1.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285   -0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396   -1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064    0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064    1.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996    0.5708    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1286   -1.5203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176   -0.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286    0.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286   -0.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396   -1.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1045   -0.4245    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14 17  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
  5  8  1  0  0  0  0
M  CHG  3   4  -1  13  -1  19   2
M  END
> <DATABASE_ID>
DBSALT003029

> <DATABASE_NAME>
drugbank

> <SMILES>
[Ca++].CSCCC(O)C([O-])=O.CSCCC(O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C5H10O3S.Ca/c2*1-9-3-2-4(6)5(7)8;/h2*4,6H,2-3H2,1H3,(H,7,8);/q;;+2/p-2

> <INCHI_KEY>
ABRVDWASZFDIEH-UHFFFAOYSA-L

> <FORMULA>
C10H18CaO6S2

> <MOLECULAR_WEIGHT>
338.45

> <EXACT_MASS>
338.0170715

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9989360070684264

> <JCHEM_AVERAGE_POLARIZABILITY>
14.631597629421359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
calcium bis(2-hydroxy-4-(methylsulfanyl)butanoate)

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.17959886033333355

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.256669721890013

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.027423694793904

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8095547257712563

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
46.7656

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003029

> <NAME>
Desmeninol calcium

> <DRUG_DRUGBANK_ID>
DB15832

> <DRUG_NAME>
Desmeninol

> <CAS_NUMBER>
4857-44-7

> <UNII>
1VK0YS654L

$$$$