Mrv1718008251812192D          

 25 19  0  0  0  0            999 V2000
   -0.9723    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473    2.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473    1.1822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098    0.4677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651    3.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    2.6111    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5026    1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026   -0.2467    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8598    0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598   -0.9611    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6223    2.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848    1.8967    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7973    2.6111    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    1.9151   -0.9611    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -4.2723   -1.6756    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.2723    0.9647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -3.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 20 10  1  0  0  0  0
M  CHG  7  14  -1  16  -1  18  -1  20  -1  21   2  22   1  23   1
M  END
> <DATABASE_ID>
DBSALT002785

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.[Na+].[Na+].[Ca++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O8.Ca.2Na.2H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;2*1H2/q;+2;2*+1;;/p-4

> <INCHI_KEY>
JCQNARRMQCMKAN-UHFFFAOYSA-J

> <FORMULA>
C10H16CaN2Na2O10

> <MOLECULAR_WEIGHT>
410.3

> <EXACT_MASS>
410.0226242

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
24.522119734427537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium disodium 2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetate dihydrate

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-4.924670289588848

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.8981330776935894

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.349928817402512

> <JCHEM_PKA_STRONGEST_BASIC>
7.728016348707842

> <JCHEM_POLAR_SURFACE_AREA>
167.0

> <JCHEM_REFRACTIVITY>
105.69400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium disodium ({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetate dihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002785

> <NAME>
Edetate calcium disodium

> <DRUG_DRUGBANK_ID>
DB14598

> <DRUG_NAME>
Edetate calcium disodium

> <CAS_NUMBER>
6766-87-6

> <UNII>
25IH6R4SGF

$$$$