Mrv1718004101813112D          

 31 26  0  0  0  0            999 V2000
    2.2820    0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -0.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054    0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7209   -0.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    1.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899   -0.9113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666   -0.9113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077   -1.3132    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5666    0.7388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2899    0.7388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1200    1.5796    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4415   -1.3028    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7156    0.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5508    1.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -0.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975    0.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103   -0.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -1.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -1.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -0.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -0.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409   -1.7363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -1.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899   -1.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666   -1.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797   -2.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -2.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880   -0.4986    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
   -4.9506   -1.4386    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.9506   -1.4386    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.8069    2.1489    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 20  1  0  0  0  0
  8  2  1  0  0  0  0
  9  1  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  4  1  0  0  0  0
 13  3  2  0  0  0  0
 14  5  2  0  0  0  0
 15  2  2  0  0  0  0
 16  1  2  0  0  0  0
 17  4  2  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20  1  1  0  0  0  0
 21  6  1  0  0  0  0
 22 27  1  0  0  0  0
 23 22  1  0  0  0  0
 24 26  1  0  0  0  0
 25  7  1  0  0  0  0
 26 22  1  0  0  0  0
 27 25  1  0  0  0  0
M  CHG  8   8  -1   9  -1  10  -1  11  -1  12  -1  28   2  29   1  30   1
M  CHG  1  31   1
M  END
> <DATABASE_ID>
DBSALT002669

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N3O10.3Na.Zn/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;/q;3*+1;+2/p-5

> <INCHI_KEY>
HVASDHJNLYRZEA-UHFFFAOYSA-I

> <FORMULA>
C14H18N3Na3O10Zn

> <MOLECULAR_WEIGHT>
522.66

> <EXACT_MASS>
520.997669

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
33.919457449445794

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-6.273562251913112

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.3345681026566747

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.948378830553791

> <JCHEM_PKA_STRONGEST_BASIC>
8.820682146675207

> <JCHEM_POLAR_SURFACE_AREA>
210.36999999999998

> <JCHEM_REFRACTIVITY>
140.63479999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002669

> <SECONDARY_ACCESSION_NUMBERS>
DB06806

> <NAME>
Pentetate zinc trisodium

> <DRUG_DRUGBANK_ID>
DB14007

> <DRUG_NAME>
Pentetic acid

> <CAS_NUMBER>
11082-38-5

> <UNII>
NXU65IC8PG

$$$$