Mrv1652312081619462D          

 42 40  0  0  1  0            999 V2000
   -2.9678    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2533   -0.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244   -0.2221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1099    0.1904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6046   -0.2221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3190    0.1904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0335   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480    0.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190    1.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046   -1.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    1.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244   -1.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1344   -0.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1344    0.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4199    0.9064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0074    1.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1824    1.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7699    0.9064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555    0.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555   -0.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7699   -0.7436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1824   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0074   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4199   -0.7436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0033   -1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8002   -1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0137   -0.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3836   -1.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866   -1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897   -1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1762   -0.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8063   -1.6968    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1866    1.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897    1.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1762    0.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8063    1.8596    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0033    1.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8002    1.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3836    1.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0137    0.4794    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2230   -2.2801    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  6  0  0  0
  6 11  1  1  0  0  0
  5 12  1  1  0  0  0
  4 13  1  1  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 19 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 16 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  CHG  4  33  -1  37  -1  41  -1  42   3
M  END
> <DATABASE_ID>
DBSALT001229

> <DATABASE_NAME>
drugbank

> <SMILES>
[Gd+3].CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)CN1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H28N4O8.C7H17NO5.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;1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);4-13H,2-3H2,1H3;/q;;+3/p-3/t;4-,5+,6+,7+;/m.0./s1

> <INCHI_KEY>
RYHQMKVRYNEBNJ-BMWGJIJESA-K

> <FORMULA>
C23H42GdN5O13

> <MOLECULAR_WEIGHT>
753.86

> <EXACT_MASS>
754.20202

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
37.83961339430105

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
gadolinium(3+) ion (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-7.551199229478518

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.765792518660743

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1700608658433307

> <JCHEM_PKA_STRONGEST_BASIC>
9.283644040029925

> <JCHEM_POLAR_SURFACE_AREA>
170.65

> <JCHEM_REFRACTIVITY>
128.9261

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gadolinium(3+) ion N-methyl-D(-)-glucamine [4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001229

> <NAME>
Gadoterate meglumine

> <DRUG_DRUGBANK_ID>
DB09132

> <DRUG_NAME>
Gadoteric acid

> <CAS_NUMBER>
92943-93-6

> <UNII>
L0ND3981AG

$$$$