444013
 OpenBabel05082101102D

 70 68  0  0  1  0  0  0  0  0999 V2000
    5.4641   -0.7500    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7942    3.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8985   -1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2785   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.7131    0.0000 H   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
 15 55  1  0  0  0  0
 16 28  1  0  0  0  0
 16 32  1  0  0  0  0
 16 56  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 26  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 27  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 28  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 29  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 30  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 31 33  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 34  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 36 68  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
M  CHG  4   1   3   2  -1   6  -1   7  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
444013

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
614

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAAAADhgAYCCAPABAAIAAGQGAAAAAAAAAAAAICIAAACQAAAACARAAAAFgCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxo-ethyl]amino]ethyl]amino]acetate;gadolinium(3+)

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)

>  <PUBCHEM_IUPAC_NAME>
2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[bis[2-[[2-(2-methoxyethylamino)-2-oxidanylidene-ethyl]-(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethyl]amino]ethanoate;gadolinium(3+)

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[bis[2-[carboxylatomethyl-[2-keto-2-(2-methoxyethylamino)ethyl]amino]ethyl]amino]acetate;gadolinium(3+)

>  <PUBCHEM_IUPAC_INCHI>
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

>  <PUBCHEM_IUPAC_INCHIKEY>
HBEAOBRDTOXWRZ-UHFFFAOYSA-K

>  <PUBCHEM_EXACT_MASS>
662.15468

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H34GdN5O10

>  <PUBCHEM_MOLECULAR_WEIGHT>
661.8

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

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

>  <PUBCHEM_CACTVS_TPSA>
207

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
662.15468

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
36

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
