Mrv1572004111614292D          

 55 56  0  0  0  0            999 V2000
   -8.5393    1.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1268    0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1268    2.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3018    0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3018    2.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053   -0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053    1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0643    1.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8268    0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044   -0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044    0.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8893    1.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198   -0.1636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3198    0.6613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6518    0.9633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4143    0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0643    0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893    0.2488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8268   -0.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518   -0.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8893    0.2488    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093   -0.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5393    1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1268    2.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093    0.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1268    1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3018    2.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    0.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672    0.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7498    0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0823    1.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3018    1.0742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8893    1.7887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8527    0.3842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2816    0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527   -0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    0.7967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   -0.4407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672   -0.8532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -0.8532    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.7143    0.2488    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -4.7063   -2.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492   -2.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053    0.2488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060    1.4818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2393    1.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7143    1.7887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4044    2.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527    1.2092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 11  1  0  0  0  0
 17 19  1  6  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  2  0  0  0  0
 22 19  2  0  0  0  0
 23 19  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  2  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 37 29  2  0  0  0  0
 37 30  1  0  0  0  0
 37 33  1  0  0  0  0
 38 31  1  0  0  0  0
 38 35  1  0  0  0  0
 39 32  1  0  0  0  0
 39 36  1  0  0  0  0
 39 38  1  0  0  0  0
 40 33  1  0  0  0  0
 40 34  1  0  0  0  0
 41 34  1  0  0  0  0
 40 42  1  6  0  0  0
 43 35  1  0  0  0  0
 43 36  1  0  0  0  0
 43 41  1  0  0  0  0
 44 41  2  0  0  0  0
 45 42  2  0  0  0  0
 46 42  1  0  0  0  0
 15 50  1  6  0  0  0
 16 51  1  6  0  0  0
 17 52  1  6  0  0  0
 38 53  1  6  0  0  0
 39 54  1  6  0  0  0
 40 55  1  6  0  0  0
M  CHG  3  23  -1  46  -1  47   2
M  END
> <DATABASE_ID>
DBSALT001868

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.[Ca++].[H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C([O-])=O.[H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C19H25NO3.Ca.2H2O/c2*21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14;;;/h2*1-3,6-7,15-17H,4-5,8-13H2,(H,22,23);;2*1H2/q;;+2;;/p-2/t2*15-,16+,17-;;;/m00.../s1

> <INCHI_KEY>
QEVLNUAVAONTEW-UZYHXJQGSA-L

> <FORMULA>
C38H52CaN2O8

> <MOLECULAR_WEIGHT>
704.918

> <EXACT_MASS>
704.3349575

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
34.33161817931593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium bis((2S)-4-[(3aR,7aS)-octahydro-1H-isoindol-2-yl]-2-benzyl-4-oxobutanoate) dihydrate

> <ALOGPS_LOGP>
6.16

> <JCHEM_LOGP>
2.924440013000001

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.621888115812319

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8330006224352414

> <JCHEM_POLAR_SURFACE_AREA>
60.44

> <JCHEM_REFRACTIVITY>
99.1442

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium bis((2S)-4-[(3aR,7aS)-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate) dihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001868

> <NAME>
Mitiglinide calcium dihydrate

> <DRUG_DRUGBANK_ID>
DB01252

> <DRUG_NAME>
Mitiglinide

> <CAS_NUMBER>
207844-01-7

> <UNII>
9651C21W3Z

$$$$