Mrv1718008251811562D          

 23 19  0  0  0  0            999 V2000
    0.2062    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    2.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    1.7861    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6812    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812   -1.0717    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6812   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -1.7861    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4437    1.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    1.0717    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6187    1.7861    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7861    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -3.0937   -2.5006    0.0000 Na  0  3  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>
DB14599

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O8.Cu.2Na/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);;;/q;+2;2*+1/p-4

> <INCHI_KEY>
KCFCAUKZKOSSBI-UHFFFAOYSA-J

> <FORMULA>
C10H12CuN2Na2O8

> <MOLECULAR_WEIGHT>
397.738

> <EXACT_MASS>
396.968502

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.522119734427537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-4.924670289588848

> <ALOGPS_LOGS>
-1.28

> <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>
2.37e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14599

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001713

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Edetate copper disodium

> <SYNONYMS>
Copper disodium edetate; Copper disodium ethylenediaminetetraacetate; Copper versenate; EDTA copper disodium salt

$$$$