Mrv1909 12021903492D          

 38 38  0  0  0  0            999 V2000
    4.4911   -1.4576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7735   -1.8503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2053   -1.8572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4911   -0.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627   -1.4478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7735   -2.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9265   -1.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053   -2.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -1.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627   -0.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6406   -1.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382   -2.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240   -1.4366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668    0.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2249    0.0914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878    1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5637   -0.1949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1939   -1.4542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3744    1.2403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4089   -0.1742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1737   -0.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -1.8614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9081   -1.8683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7816    0.5399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7885    1.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8126   -0.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -1.4508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4763   -2.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6292   -1.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6406    0.5468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3468    2.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -1.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -0.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3434   -1.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410   -2.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268   -1.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463   -1.4364    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
  9 13  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
 20 26  1  1  0  0  0
 22 27  1  0  0  0  0
 22 28  1  1  0  0  0
 23 29  1  0  0  0  0
 23 30  1  6  0  0  0
 24 31  1  1  0  0  0
 25 32  1  0  0  0  0
 27 33  1  0  0  0  0
 27 34  1  1  0  0  0
 29 35  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
 20 24  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  1  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  1  0  0  0
  9 12  2  0  0  0  0
 37 38  1  0  0  0  0
 38 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13142

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O[Ca]OC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O12.C6H12O7.Ca/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12;7-1-2(8)3(9)4(10)5(11)6(12)13;/h3-10,12-20H,1-2H2,(H,21,22);2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t3-,4-,5+,6+,7-,8-,9-,10-,12+;2-,3-,4+,5-;/m11./s1

> <INCHI_KEY>
YPCRNBPOUVJVMU-LCGAVOCYSA-L

> <FORMULA>
C18H32CaO19

> <MOLECULAR_WEIGHT>
592.513

> <EXACT_MASS>
592.1163697

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
50.17257141233552

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoyl]oxy}calcio (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

> <ALOGPS_LOGP>
-2.47

> <JCHEM_LOGP>
-9.572500000000002

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.821610118598175

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.315675013776392

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6470509678065484

> <JCHEM_POLAR_SURFACE_AREA>
334.05

> <JCHEM_REFRACTIVITY>
107.10009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1,3-benzodiazol-1-ylsulfonyl}phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13142

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Calcium glubionate anhydrous

> <SYNONYMS>
(D-gluconato)(lactobionato)calcium; Calcium D-gluconate lactobionate; Calcium glubionate anhydrous; Glubionate calcium

> <SALTS>
Calcium glubionate

$$$$