65492
 OpenBabel05082101102D

 53 53  0  0  1  0  0  0  0  0999 V2000
    5.1350    0.6550    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.6550    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3450    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3312   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -4.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -3.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    3.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    3.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    3.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    3.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6412   -2.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212   -1.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 25  1  0  0  0  0
  4 46  1  0  0  0  0
  5 26  1  0  0  0  0
  5 47  1  0  0  0  0
  6 27  1  0  0  0  0
  6 48  1  0  0  0  0
  7 28  1  0  0  0  0
  7 49  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
 10 53  1  0  0  0  0
 11 29  2  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 13 35  1  0  0  0  0
 14 20  1  0  0  0  0
 14 29  1  0  0  0  0
 14 44  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 32  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 18 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 30  1  0  0  0  0
 30 10  1  0  0  0  0
 30 31  1  0  0  0  0
 30 45  1  1  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65492

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
583

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
8

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAwAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAwCAAADDzjmAYCwILAAgCIAgVQUAKCAAAlAAAAiIFIRMgKMDLAlJGEYQhhlgDYyQcci0COAAACQAAAAAAAAASAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N1,N3-bis[2-hydroxy-1-(hydroxymethyl)ethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodo-benzene-1,3-dicarboxamide

>  <PUBCHEM_IUPAC_CAS_NAME>
N1,N3-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxy-1-oxopropyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-<I>N</I>,3-<I>N</I>-bis(1,3-dihydroxypropan-2-yl)-5-[[(2<I>S</I>)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide

>  <PUBCHEM_IUPAC_NAME>
1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N1,N3-bis[1,3-bis(oxidanyl)propan-2-yl]-2,4,6-tris(iodanyl)-5-[[(2S)-2-oxidanylpropanoyl]amino]benzene-1,3-dicarboxamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N,N'-bis(2-hydroxy-1-methylol-ethyl)-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodo-isophthalamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
XQZXYNRDCRIARQ-LURJTMIESA-N

>  <PUBCHEM_XLOGP3>
-2.4

>  <PUBCHEM_EXACT_MASS>
776.8541

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H22I3N3O8

>  <PUBCHEM_MOLECULAR_WEIGHT>
777.1

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)O

>  <PUBCHEM_CACTVS_TPSA>
188

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
776.8541

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
30  10  6
17  19  8
17  22  8
18  19  8
18  21  8
20  21  8
20  22  8

$$$$
