Mrv1572004111621222D          

 39 38  0  0  0  0            999 V2000
    5.1521   -1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594   -1.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -1.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815   -0.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -2.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742   -0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -0.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779   -0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944   -0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963    0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -1.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650   -0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    0.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926    1.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871   -0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963    0.0572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9723   -1.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3871   -1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5576   -0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907   -0.2860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705   -0.4004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    0.6292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889   -2.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797   -1.4300    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.1521   -1.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7558    0.0572    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9723    1.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815    0.7436    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5944    1.0868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981    2.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797    1.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705    0.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650   -1.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723   -1.2012    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
   -0.1981   -0.5148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 16  3  2  0  0  0  0
 16  4  1  0  0  0  0
 16  9  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18  5  2  0  0  0  0
 18  6  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 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24  7  1  0  0  0  0
 24 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25  8  1  0  0  0  0
 25 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 26 15  1  0  0  0  0
 17 26  1  6  0  0  0
 27 19  2  0  0  0  0
 28 19  1  0  0  0  0
 29 20  2  0  0  0  0
 30 20  1  0  0  0  0
 31 21  2  0  0  0  0
 32 21  1  0  0  0  0
 33 22  2  0  0  0  0
 34 22  1  0  0  0  0
 35 23  2  0  0  0  0
 36 23  1  0  0  0  0
 37  2  1  0  0  0  0
 37 18  1  0  0  0  0
 17 39  1  6  0  0  0
M  CHG  4  28  -1  30  -1  32  -1  38   3
M  END
> <DATABASE_ID>
DB08884

> <DATABASE_NAME>
drugbank

> <SMILES>
[Gd+3].[H][C@@](CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)(CC1=CC=C(OCC)C=C1)N(CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H33N3O11.Gd/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32;/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36);/q;+3/p-3/t17-;/m0./s1

> <INCHI_KEY>
PCZHWPSNPWAQNF-LMOVPXPDSA-K

> <FORMULA>
C23H30GdN3O11

> <MOLECULAR_WEIGHT>
681.75

> <EXACT_MASS>
682.11214

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
50.669899948889565

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
gadolinium(3+) ion 2-[(2-{[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl](carboxylatomethyl)amino}ethyl)(carboxylatomethyl)amino]acetate

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
-4.260546431052885

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.509653931488985

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.976827790424295

> <JCHEM_PKA_STRONGEST_BASIC>
9.985385168583761

> <JCHEM_POLAR_SURFACE_AREA>
213.93999999999994

> <JCHEM_REFRACTIVITY>
159.21020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gadolinium(3+) ion 2-[(2-{[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl](carboxylatomethyl)amino}ethyl)(carboxylatomethyl)amino]acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08884

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gadoxetic acid

> <SYNONYMS>
Gadoxetate; Gadoxetic acid; Gd-EOB-DTPA

> <PRODUCTS>
Eovist; Primovist

> <SALTS>
Gadoxetate disodium

$$$$