538
  Mrv0541 02231214452D          

 36 34  0  0  1  0            999 V2000
    3.3009    2.4751    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
    4.0154    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7299    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7313    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5879    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8734    6.1876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8734    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    6.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5893    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    4.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    2.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3023    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    4.5376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4458    2.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    4.9501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8734    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5879    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0168    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3023    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7313    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5879    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1603    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8747    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3037    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 26  1  0  0  0  0
  3 26  2  0  0  0  0
  4 27  2  0  0  0  0
  5 28  2  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 29  2  0  0  0  0
  9 30  2  0  0  0  0
 10 33  1  0  0  0  0
 10 35  1  0  0  0  0
 11 34  1  0  0  0  0
 11 36  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 13 19  1  0  0  0  0
 13 22  1  0  0  0  0
 13 24  1  0  0  0  0
 14 20  1  0  0  0  0
 14 23  1  0  0  0  0
 14 25  1  0  0  0  0
 15 27  1  0  0  0  0
 15 31  1  0  0  0  0
 16 28  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  CHG  4   1   3   2  -1   6  -1   7  -1
M  END
> <DATABASE_ID>
DB00538

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H37N5O10.Gd/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2;/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33);/q;+3/p-3

> <INCHI_KEY>
HBEAOBRDTOXWRZ-UHFFFAOYSA-K

> <FORMULA>
C20H34GdN5O10

> <MOLECULAR_WEIGHT>
661.76

> <EXACT_MASS>
662.154667866

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6697785675624333

> <JCHEM_AVERAGE_POLARIZABILITY>
49.8106988135144

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-8.926193085397067

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.5061285129119955

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9055290001551347

> <JCHEM_PKA_STRONGEST_BASIC>
8.344151876586134

> <JCHEM_POLAR_SURFACE_AREA>
206.77

> <JCHEM_REFRACTIVITY>
154.48539999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00538

> <SECONDARY_ACCESSION_NUMBERS>
APRD00993

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Gadoversetamide

> <SYNONYMS>
Gadoversetamid; Gadoversetamida; Gadoversetamide; Gadoversetamidum

> <PRODUCTS>
Optimark

$$$$