17477
  -OEChem-05112414062D

 43 44  0     0  0  0  0  0  0999 V2000
    2.8660   -2.0950    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.4050    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0950    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.4050    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0950    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.4050    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 26  2  0  0  0  0
  9 27  2  0  0  0  0
 10 32  1  0  0  0  0
 10 42  1  0  0  0  0
 11 33  1  0  0  0  0
 11 43  1  0  0  0  0
 12 32  2  0  0  0  0
 13 33  2  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  2  0  0  0  0
 17 19  1  0  0  0  0
 17 25  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 26  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 27  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 28  1  0  0  0  0
 22 32  1  0  0  0  0
 23 29  1  0  0  0  0
 23 33  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 40  1  0  0  0  0
 31 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17477

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
702

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAA4AAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAwCAAADAijmAIwyILABgCIAiXSWAKCAAAlAAAAiAFATMgKJjLAlJWHcQhk1AHY2Qe8yCCOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[2-[2-(3-carboxy-2,4,6-triiodo-anilino)-2-oxo-ethoxy]acetyl]amino]-2,4,6-triiodo-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]-1-oxoethyl]amino]-2,4,6-triiodobenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid

> <PUBCHEM_IUPAC_NAME>
3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-[2-[[3-carboxy-2,4,6-tris(iodanyl)phenyl]amino]-2-oxidanylidene-ethoxy]ethanoylamino]-2,4,6-tris(iodanyl)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[2-[2-(3-carboxy-2,4,6-triiodo-anilino)-2-keto-ethoxy]acetyl]amino]-2,4,6-triiodo-benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H10I6N2O7/c19-5-1-7(21)15(13(23)11(5)17(29)30)25-9(27)3-33-4-10(28)26-16-8(22)2-6(20)12(14(16)24)18(31)32/h1-2H,3-4H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
FZDZULUFHNDEDJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
1127.4756

> <PUBCHEM_MOLECULAR_FORMULA>
C18H10I6N2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
1127.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C(=C(C(=C1I)NC(=O)COCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C(=C(C(=C1I)NC(=O)COCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I

> <PUBCHEM_CACTVS_TPSA>
142

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1127.4756

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  18  8
16  24  8
17  19  8
17  25  8
18  22  8
19  23  8
22  28  8
23  29  8
24  30  8
25  31  8
28  30  8
29  31  8

$$$$