Mrv1572009291515592D          

 29 28  0  0  0  0            999 V2000
   -2.4752   -0.8044    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0626   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.8044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -0.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752    0.8456    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4752    0.8456    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0626    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676    0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    2.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -2.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752   -2.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752    2.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650   -0.1444    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
  3  4  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
  1  2  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
 22  4  1  0  0  0  0
  9 21  1  0  0  0  0
 11 12  1  0  0  0  0
  2  3  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  9  1  0  0  0  0
  5  6  1  0  0  0  0
 14 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6 26  2  0  0  0  0
  8  5  1  0  0  0  0
  2 27  2  0  0  0  0
 13 14  1  0  0  0  0
 11 28  2  0  0  0  0
 14 15  1  0  0  0  0
M  CHG  4   1  -1  12  -1  13  -1  29   3
M  END
> <DATABASE_ID>
DB09132

> <DATABASE_NAME>
drugbank

> <SMILES>
[Gd+3].OC(=O)CN1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H28N4O8.Gd/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3

> <INCHI_KEY>
GFSTXYOTEVLASN-UHFFFAOYSA-K

> <FORMULA>
C16H25GdN4O8

> <MOLECULAR_WEIGHT>
558.65

> <EXACT_MASS>
559.09135

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.1454683809509

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
gadolinium(3+) ion 2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-7.670609857907673

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.7983430600837362

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4748427365566519

> <JCHEM_PKA_STRONGEST_BASIC>
10.08363200483207

> <JCHEM_POLAR_SURFACE_AREA>
170.64999999999998

> <JCHEM_REFRACTIVITY>
128.92609999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gadolinium(3+) ion 2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09132

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gadoteric acid

> <SYNONYMS>
[2,2',2'',2'''-(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl-κ4N1,N4,N7,N10)tetraacetato(3−)]gadolinium; DOTA-Gd; Gadoterate; Gadoteric acid; Gd-DOTA

> <PRODUCTS>
Clariscan; Dotarem; Gadoterate Meglumine

> <SALTS>
Gadoterate meglumine

$$$$