Mrv1718005221821052D          

 67 60  0  0  0  0            999 V2000
   -0.1222   -0.5194    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -0.1222   -0.5194    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -5.4850    1.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4850    1.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4850    1.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4850    1.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7975   -0.4889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7975   -0.4889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975   -0.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975   -0.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6392    0.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6392    0.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392    0.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392    0.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889    0.3513    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4889    0.3513    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1917    1.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917    1.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889    0.3819    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4889    0.3819    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1917    1.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917    1.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3643   -1.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946    0.7639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946    0.7639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    0.7945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    0.7945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2337    0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2337    0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1879    0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1879    0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4850    0.7639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4850    0.7639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4850    0.7945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4850    0.7945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7975    0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7975    0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975    0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975    0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9364    0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9364    0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9364    0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9364    0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8142   -0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6225   -0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8142   -0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6225   -0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142   -0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225   -0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142   -0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225   -0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3460    0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3460    0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403    0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403    0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403    0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403    0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917    0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917    0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917    0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917    0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 32  3  1  1  0  0  0
 33  4  1  1  0  0  0
 34  5  1  6  0  0  0
 35  6  1  6  0  0  0
  7 36  2  0  0  0  0
  8 37  2  0  0  0  0
  9 38  2  0  0  0  0
 10 39  2  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 64  1  0  0  0  0
 16 65  1  0  0  0  0
 17 64  2  0  0  0  0
 18 65  2  0  0  0  0
 19 66  1  0  0  0  0
 20 67  1  0  0  0  0
 21 66  2  0  0  0  0
 22 67  2  0  0  0  0
 24 36  1  0  0  0  0
 24 52  1  0  0  0  0
 25 37  1  0  0  0  0
 25 53  1  0  0  0  0
 26 38  1  0  0  0  0
 26 54  1  0  0  0  0
 27 39  1  0  0  0  0
 27 55  1  0  0  0  0
 28 32  1  0  0  0  0
 28 40  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 33  1  0  0  0  0
 29 41  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 34  1  0  0  0  0
 30 42  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 35  1  0  0  0  0
 31 43  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 52 56  1  0  0  0  0
 53 57  1  0  0  0  0
 54 58  1  0  0  0  0
 55 59  1  0  0  0  0
 56 60  1  0  0  0  0
 57 61  1  0  0  0  0
 58 62  1  0  0  0  0
 59 63  1  0  0  0  0
 60 64  1  0  0  0  0
 61 65  1  0  0  0  0
 62 66  1  0  0  0  0
 63 67  1  0  0  0  0
M  CHG  6   1   2   2   2  15  -1  16  -1  19  -1  20  -1
M  END
> <DATABASE_ID>
DBSALT002703

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/4C10H19NO5.2Ca.H2O/c4*1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14;;;/h4*8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14);;;1H2/q;;;;2*+2;/p-4/t4*8-;;;/m0000.../s1

> <INCHI_KEY>
NNHRASUFFPCRBJ-MIOUZRKOSA-J

> <FORMULA>
C40H74Ca2N4O21

> <MOLECULAR_WEIGHT>
1027.195

> <EXACT_MASS>
1026.4097372

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
23.751377121831457

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dicalcium tetrakis(4-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]butanoate) hydrate

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-1.0667139016666667

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.685840025969348

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.374685944735628

> <JCHEM_PKA_STRONGEST_BASIC>
-2.786005262500317

> <JCHEM_POLAR_SURFACE_AREA>
109.69

> <JCHEM_REFRACTIVITY>
67.10320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dicalcium tetrakis(4-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]butanoate) hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002703

> <NAME>
Calcium hopantenate

> <DRUG_DRUGBANK_ID>
DB14044

> <DRUG_NAME>
Hopantenic acid

> <CAS_NUMBER>
76567-35-6

> <UNII>
RQA63PEI5Q

$$$$