Mrv1909 10162002482D          

 30 28  0  0  0  0            999 V2000
    2.6951    1.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330    0.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9574    0.8621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3953    0.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464    0.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707    1.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326    2.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    2.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704    2.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217    1.4428    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4839    0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353   -0.6547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733   -1.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866   -2.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246   -2.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623   -2.1124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7108   -0.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729    0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -0.0148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894    0.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138    0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    1.3538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003   -0.0741    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9380   -0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867   -2.1716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488   -2.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243   -1.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3954    0.8622    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 13  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  2  0  0  0  0
 24 22  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
M  CHG  4  10  -1  17  -1  24  -1  30   3
M  END
> <DATABASE_ID>
DB00225

> <DATABASE_NAME>
drugbank

> <SMILES>
[Gd+3].CNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NC)CC([O-])=O)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H29N5O8.Gd/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);/q;+3/p-3

> <INCHI_KEY>
HZHFFEYYPYZMNU-UHFFFAOYSA-K

> <FORMULA>
C16H26GdN5O8

> <MOLECULAR_WEIGHT>
573.66

> <EXACT_MASS>
574.10225

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6692406983034467

> <JCHEM_AVERAGE_POLARIZABILITY>
40.46593029347418

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
gadolinium(3+) 2-[bis({2-[(carboxylatomethyl)[(methylcarbamoyl)methyl]amino]ethyl})amino]acetate

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-8.739639080391429

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.6200119201237089

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0195322990510343

> <JCHEM_PKA_STRONGEST_BASIC>
8.344335479847865

> <JCHEM_POLAR_SURFACE_AREA>
188.31

> <JCHEM_REFRACTIVITY>
132.39839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorine dioxide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00225

> <SECONDARY_ACCESSION_NUMBERS>
APRD00990

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Gadodiamide

> <SYNONYMS>
Gadodiamida; Gadodiamide; Gadodiamide anhydrous

> <PRODUCTS>
Omniscan; Omniscan Liq IV 287mg/ml

> <SALTS>
Gadodiamide hydrate

$$$$