3742
  -OEChem-05132421272D

 64 65  0     0  0  0  0  0  0999 V2000
    2.8660   -2.3100    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.3100    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3100    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6900    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6900    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.6900    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    2.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    2.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -6.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -5.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 33  1  0  0  0  0
  7 27  2  0  0  0  0
  8 34  2  0  0  0  0
  9 36  2  0  0  0  0
 10 37  2  0  0  0  0
 11 38  2  0  0  0  0
 12 41  1  0  0  0  0
 12 63  1  0  0  0  0
 13 42  1  0  0  0  0
 13 64  1  0  0  0  0
 14 41  2  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 15 37  1  0  0  0  0
 16 27  1  0  0  0  0
 16 29  1  0  0  0  0
 16 46  1  0  0  0  0
 17 26  1  0  0  0  0
 17 34  1  0  0  0  0
 17 47  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 51  1  0  0  0  0
 19 36  1  0  0  0  0
 19 43  1  0  0  0  0
 19 57  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 21 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 28 30  1  0  0  0  0
 28 33  2  0  0  0  0
 28 38  1  0  0  0  0
 29 34  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 41  1  0  0  0  0
 35 48  1  0  0  0  0
 35 49  1  0  0  0  0
 35 50  1  0  0  0  0
 37 40  1  0  0  0  0
 39 42  1  0  0  0  0
 39 52  1  0  0  0  0
 39 53  1  0  0  0  0
 40 54  1  0  0  0  0
 40 55  1  0  0  0  0
 40 56  1  0  0  0  0
 42 58  1  0  0  0  0
 42 59  1  0  0  0  0
 43 60  1  0  0  0  0
 43 61  1  0  0  0  0
 43 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3742

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1090

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vAAAA4AAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAwCAAADAjjmAYCyIPAAgCIAgXQWACCAAAlAAAAiIGITMgKdjLAlLGUcQhk1gHY2Qe832KOAAACQAAAAAAAAASAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodo-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[2-[[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)phenyl]-oxomethyl]amino]-1-oxoethyl]amino]-5-[(2-hydroxyethylamino)-oxomethyl]-2,4,6-triiodobenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid

> <PUBCHEM_IUPAC_NAME>
3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-[[3-[ethanoyl(methyl)amino]-2,4,6-tris(iodanyl)-5-(methylcarbamoyl)phenyl]carbonylamino]ethanoylamino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-tris(iodanyl)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodo-benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H21I6N5O8/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43)

> <PUBCHEM_IUPAC_INCHIKEY>
TYYBFXNZMFNZJT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
1268.5658

> <PUBCHEM_MOLECULAR_FORMULA>
C24H21I6N5O8

> <PUBCHEM_MOLECULAR_WEIGHT>
1268.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCO)I)I)C(=O)NC)I

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCO)I)I)C(=O)NC)I

> <PUBCHEM_CACTVS_TPSA>
194

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1268.5658

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  22  8
20  24  8
21  22  8
21  25  8
23  24  8
23  25  8
26  30  8
26  31  8
28  30  8
28  33  8
31  32  8
32  33  8

$$$$