Mrv1572003301616392D          

 37 36  0  0  0  0            999 V2000
    5.4537    0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3253    1.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8121   -0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554    1.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439   -0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907    0.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208    0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040   -0.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5554   -0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0421    0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924    1.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439    1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323    1.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138    0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907    0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340   -1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271   -1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8121    1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774    1.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323    0.0370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9138    0.1111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    0.7779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924   -0.5556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057   -1.8892    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6571   -1.5187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0687   -1.7410    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.4537    0.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9404    2.0373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2190    1.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057    2.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774   -0.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890   -0.6297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022    0.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774   -2.7041    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 17  1  0  0  0  0
 23  6  1  0  0  0  0
 23  8  1  0  0  0  0
 23 10  1  0  0  0  0
 24  7  1  0  0  0  0
 24 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25  9  1  0  0  0  0
 25 13  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  2  0  0  0  0
 27 18  1  0  0  0  0
 28 19  2  0  0  0  0
 29 19  1  0  0  0  0
 30 20  2  0  0  0  0
 31 20  1  0  0  0  0
 32 21  2  0  0  0  0
 33 21  1  0  0  0  0
 34 22  2  0  0  0  0
 35 22  1  0  0  0  0
 36 14  1  0  0  0  0
 36 15  1  0  0  0  0
M  CHG  4  27  -1  29  -1  31  -1  37   3
M  END
> <DATABASE_ID>
DB00743

> <DATABASE_NAME>
drugbank

> <SMILES>
[Gd+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)C(COCC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N3O11.Gd/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16;/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);/q;+3/p-3

> <INCHI_KEY>
MXZROTBGJUUXID-UHFFFAOYSA-K

> <FORMULA>
C22H28GdN3O11

> <MOLECULAR_WEIGHT>
667.73

> <EXACT_MASS>
668.09649

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
48.317939791083695

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
gadolinium(3+) ion 4-carboxy-8,11-bis(carboxylatomethyl)-5-(carboxymethyl)-1-phenyl-2-oxa-5,8,11-triazatridecan-13-oate

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
-4.138386130497138

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.3948288079989286

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.08544794494541819

> <JCHEM_PKA_STRONGEST_BASIC>
9.577350799529516

> <JCHEM_POLAR_SURFACE_AREA>
213.93999999999994

> <JCHEM_REFRACTIVITY>
154.36200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gadolinium(3+) ion 4-carboxy-8,11-bis(carboxylatomethyl)-5-(carboxymethyl)-1-phenyl-2-oxa-5,8,11-triazatridecan-13-oate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00743

> <SECONDARY_ACCESSION_NUMBERS>
APRD00989

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Gadobenic acid

> <SYNONYMS>
Acide gadobenique; Acido gadobenico; Acidum gadobenicum; Gadobenate; Gadobenic acid; Gadobensäure

> <PRODUCTS>
MultiHance

> <INTERNATIONAL_BRANDS>
Multihance Multipack

> <SALTS>
Gadobenate dimeglumine

$$$$