Mrv1652306071802262D          

 30 37  0  0  0  0            999 V2000
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2134    1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103    1.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238    2.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Gd  0  6  0  0  0  0  0  0  0  0  0  0
   -1.5938    1.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.8251    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2134   -1.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103   -1.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238   -2.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937   -1.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6219   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355   -1.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324   -1.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521   -1.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6219    0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354    1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521    1.5937    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.4656    2.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  3  1  0  0  0  0
  6 25  1  0  0  0  0
 20  1  1  0  0  0  0
  4 20  1  0  0  0  0
  9  5  1  0  0  0  0
  8  9  1  0  0  0  0
  2 15  1  0  0  0  0
 15  7  1  0  0  0  0
  8  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  9 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 13 25  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 13  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 13 29  1  0  0  0  0
 13 24  1  0  0  0  0
M  CHG  6   9   1  13  -2  15   1  20   1  25   1  29   1
M  END
> <DATABASE_ID>
CHEM019897

> <DATABASE_NAME>
chemdb

> <SMILES>
[Gd--]1234567[N+]8(CC(C)[O+]1[H])CC[N+]2(CC[N+]3(CC[N+]4(CC(O5)=O)CC8)CC(O6)=O)CC(O7)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H32N4O7.Gd/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26;/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);/q;+6/p-3

> <INCHI_KEY>
AYOJVDYVIQYROC-UHFFFAOYSA-K

> <FORMULA>
C17H29GdN4O7

> <MOLECULAR_WEIGHT>
558.69

> <EXACT_MASS>
559.12609

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.379732043326996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-16,19,24-trioxo-2,17,18,25-tetraoxa-5lambda5,8lambda5,11lambda5,14lambda5-tetraaza-1-gadolinaoctacyclo[9.6.3.3^{1,8}.2^{5,14}.0^{1,5}.0^{1,8}.0^{1,11}.0^{1,14}]pentacosan-2-ium-5,8,11,14-tetrakis(ylium)-1,1-diuide

> <JCHEM_LOGP>
-1.7214967658869822

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
-5.022708852863141

> <JCHEM_POLAR_SURFACE_AREA>
92.49000000000002

> <JCHEM_REFRACTIVITY>
112.0168

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-16,19,24-trioxo-2,17,18,25-tetraoxa-5lambda5,8lambda5,11lambda5,14lambda5-tetraaza-1-gadolinaoctacyclo[9.6.3.3^{1,8}.2^{5,14}.0^{1,5}.0^{1,8}.0^{1,11}.0^{1,14}]pentacosan-2-ium-5,8,11,14-tetrakis(ylium)-1,1-diuide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gadoteridol

> <CAS>
120066-54-8

$$$$