Mrv1652306161701132D          

 21 19  0  0  0  0            999 V2000
   -1.1024    0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725   -0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222    1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477   -0.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4527   -1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227    0.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623    1.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578    0.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126   -1.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328   -0.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923    0.5456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -0.5456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    1.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923    2.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -0.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279    0.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024   -1.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -2.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029   -0.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0729    0.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0729    0.0000    0.0000 Cr  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  ISO  1  21  51
M  END
> <DATABASE_ID>
DBSALT002477

> <DATABASE_NAME>
drugbank

> <SMILES>
[51Cr].OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O8.Cr/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);/i;1-1

> <INCHI_KEY>
YJZDPFHZDKVOTR-HCMAANCNSA-N

> <FORMULA>
C10H16CrN2O8

> <MOLECULAR_WEIGHT>
343.189

> <EXACT_MASS>
343.03543725

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.076895292620662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetic acid (51Cr)chromium

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-4.924670289588848

> <ALOGPS_LOGS>
-1.50

> <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>
155.68

> <JCHEM_REFRACTIVITY>
62.34560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edta (51Cr)chromium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002477

> <NAME>
Chromium Cr-51 edetate

> <DRUG_DRUGBANK_ID>
DB11140

> <DRUG_NAME>
Chromium Cr-51

> <CAS_NUMBER>
27849-89-4

> <UNII>
N3Y22O955Z

$$$$