Mrv0541 08221311422D          

 23 20  0  0  0  0            999 V2000
    0.9750    2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625    0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750    0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -0.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625    1.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625    1.4939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750    0.7794    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1500   -2.0785    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9770   -1.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520   -0.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625   -1.3640    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9305    2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930    0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805    0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805   -0.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5180    1.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930    1.4939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9305    0.7794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055   -2.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786   -1.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075   -0.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930   -1.3640    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.7285    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  4  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  4  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 22 15  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  2  0  0  0  0
 22 21  2  0  0  0  0
M  CHG  3   7  -1   8  -1  23   2
M  END
> <DATABASE_ID>
DBSALT000002

> <DATABASE_NAME>
drugbank

> <SMILES>
[Ca++].CC(O)=NCCCS(O)(=O)=O.CC([O-])=NCCCS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C5H11NO4S.Ca/c2*1-5(7)6-3-2-4-11(8,9)10;/h2*2-4H2,1H3,(H,6,7)(H,8,9,10);/q;;+2/p-2

> <INCHI_KEY>
BUVGWDNTAWHSKI-UHFFFAOYSA-L

> <FORMULA>
C10H20CaN2O8S2

> <MOLECULAR_WEIGHT>
400.482

> <EXACT_MASS>
400.028698161

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9607712994592769

> <JCHEM_AVERAGE_POLARIZABILITY>
16.50247548922511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium N-(3-sulfopropyl)ethanimidic acid N-(3-sulfonatopropyl)ethanimidate

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
-2.3017924577587263

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.028683625191081

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.180964953212301

> <JCHEM_PKA_STRONGEST_BASIC>
5.995824005862353

> <JCHEM_POLAR_SURFACE_AREA>
92.62

> <JCHEM_REFRACTIVITY>
48.8646

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000002

> <NAME>
Acamprosate calcium

> <DRUG_DRUGBANK_ID>
DB00659

> <DRUG_NAME>
Acamprosate

> <CAS_NUMBER>
77337-73-6

> <UNII>
59375N1D0U

$$$$