Mrv0541 02241221432D          

 24 19  0  0  0  0            999 V2000
    0.2946   -7.8080    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.1232   -4.5375    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -3.9777   -5.3330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.2670   -4.4491    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.3572   -7.8375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3572   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -5.3625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5006   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -4.5375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -4.5375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2151   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  CHG  8   1   1   2   1   3   1   4   1   5  -1  12  -1  19  -1  23  -1
M  END
> <DATABASE_ID>
DB13404

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
UEUXEKPTXMALOB-UHFFFAOYSA-J

> <FORMULA>
C10H12N2Na4O8

> <MOLECULAR_WEIGHT>
380.17

> <EXACT_MASS>
380.01844407

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.0812225601892376

> <JCHEM_AVERAGE_POLARIZABILITY>
24.744296913150908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrasodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-5.021408863757532

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.3559515286426946

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4950361791386255

> <JCHEM_PKA_STRONGEST_BASIC>
7.521853911233988

> <JCHEM_POLAR_SURFACE_AREA>
167.0

> <JCHEM_REFRACTIVITY>
105.694

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.71e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13404

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Edetate sodium

> <SYNONYMS>
Edetate sodium; EDTA sodium; Sodium edetate

$$$$