974
  Mrv0541 02231215092D          

 20 19  0  0  0  0            999 V2000
    2.8075    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00974

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O8/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)

> <INCHI_KEY>
InChIKey=KCXVZYZYPLLWCC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
25.63729534894252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
292.090665498

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N2O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetic acid

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-5.221794972590923

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MASS>
292.2426

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.356139248167197

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4861849707397683

> <JCHEM_PKA_STRONGEST_BASIC>
8.127849814728613

> <JCHEM_POLAR_SURFACE_AREA>
155.68

> <JCHEM_REFRACTIVITY>
62.345600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00974

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Edetic Acid

> <SYNONYMS>
EDTA; Ethylenediaminetetraacetate; Ethylenediaminetetraacetic acid; N,N'-1,2-Ethane diylbis-(N-(carboxymethyl)glycine)

> <BRANDS>
Cheladrate; Diso-Tate; Endrate; Uni Wash

> <SALTS>
Edetate calcium disodium; Edetate disodium

$$$$