3739
 OpenBabel05082101102D

 48 49  0  0  0  0  0  0  0  0999 V2000
    9.7942    3.5000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.5000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.5000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 33  1  0  0  0  0
  9 47  1  0  0  0  0
 10 34  1  0  0  0  0
 10 48  1  0  0  0  0
 11 33  2  0  0  0  0
 12 34  2  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 43  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 33  1  0  0  0  0
 28 32  1  0  0  0  0
 28 34  1  0  0  0  0
 29 31  2  0  0  0  0
 29 45  1  0  0  0  0
 30 32  2  0  0  0  0
 30 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3739

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
714

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAA4AAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAwCAAADAiDmAAwyILAAgCIAiXSWACCAAAlAAAAiAEATMgIJjLAlJGEcQhk1AHI2Qe8yCCOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)

>  <PUBCHEM_IUPAC_INCHIKEY>
FFINMCNLQNTKLU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.5

>  <PUBCHEM_EXACT_MASS>
1139.512

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H14I6N2O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
1139.8

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

>  <PUBCHEM_CACTVS_TPSA>
133

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
1139.512

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
34

>  <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>
21  23  8
21  25  8
22  24  8
22  26  8
23  27  8
24  28  8
25  29  8
26  30  8
27  31  8
28  32  8
29  31  8
30  32  8

$$$$
