15230869
  -OEChem-04292400022D

101102  0     1  0  0  0  0  0999 V2000
    4.2690   -2.4050    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.4050    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.4050    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5950    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5950    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.5950    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -7.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5991    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4651   -8.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5273    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7331    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4651    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4651    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -6.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -6.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3312    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    6.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   11.1972    7.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3437    0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5150    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8112   -5.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7924   -6.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5991   -7.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -7.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1191    6.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    5.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8681    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0757   -7.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772   -6.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -6.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -7.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9851    8.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5866    7.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2628    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -8.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -8.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    6.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -8.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -8.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    8.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0643    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 37  1  0  0  0  0
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 10 44  2  0  0  0  0
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 19100  1  0  0  0  0
 20 59  1  0  0  0  0
 20101  1  0  0  0  0
 21 28  1  0  0  0  0
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 21 34  1  0  0  0  0
 22 29  1  0  0  0  0
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 22 65  1  0  0  0  0
 23 43  1  0  0  0  0
 23 46  1  0  0  0  0
 23 74  1  0  0  0  0
 24 44  1  0  0  0  0
 24 47  1  0  0  0  0
 24 75  1  0  0  0  0
 25 48  1  0  0  0  0
 25 52  1  0  0  0  0
 25 82  1  0  0  0  0
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 26 53  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 38  2  0  0  0  0
 31 39  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 45  1  0  0  0  0
 35 37  2  0  0  0  0
 35 44  1  0  0  0  0
 36 37  1  0  0  0  0
 36 43  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 40 49  1  0  0  0  0
 41 42  1  0  0  0  0
 41 48  1  0  0  0  0
 45 67  1  0  0  0  0
 45 68  1  0  0  0  0
 45 69  1  0  0  0  0
 46 50  1  0  0  0  0
 46 70  1  0  0  0  0
 46 71  1  0  0  0  0
 47 51  1  0  0  0  0
 47 72  1  0  0  0  0
 47 73  1  0  0  0  0
 50 56  1  0  0  0  0
 50 76  1  0  0  0  0
 51 57  1  0  0  0  0
 51 77  1  0  0  0  0
 52 54  1  0  0  0  0
 52 78  1  0  0  0  0
 52 79  1  0  0  0  0
 53 55  1  0  0  0  0
 53 80  1  0  0  0  0
 53 81  1  0  0  0  0
 54 58  1  0  0  0  0
 54 84  1  0  0  0  0
 55 59  1  0  0  0  0
 55 85  1  0  0  0  0
 56 86  1  0  0  0  0
 56 87  1  0  0  0  0
 57 88  1  0  0  0  0
 57 89  1  0  0  0  0
 58 90  1  0  0  0  0
 58 91  1  0  0  0  0
 59 92  1  0  0  0  0
 59 93  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15230869

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1310

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
14

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vAAAA4AAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAwCAAADBzjmAYCwIPAAgCIAgVQUACCAAAlAAAAiIEIRMgLMDLA1JGEYQhilgDZyQcci0COAAACQAAAAAAAAASAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-anilino]-2-hydroxy-propyl]amino]-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-benzene-1,3-dicarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[3-[N-acetyl-3,5-bis[(2,3-dihydroxypropylamino)-oxomethyl]-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[[3-[<I>N</I>-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-<I>N</I>,3-<I>N</I>-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

> <PUBCHEM_IUPAC_NAME>
5-[[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[[3-[[3,5-bis[2,3-bis(oxidanyl)propylcarbamoyl]-2,4,6-tris(iodanyl)phenyl]-ethanoyl-amino]-2-oxidanyl-propyl]amino]-N1,N3-bis[2,3-bis(oxidanyl)propyl]-2,4,6-tris(iodanyl)benzene-1,3-dicarboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[[3-[N-acetyl-3,5-bis(glycerylcarbamoyl)-2,4,6-triiodo-anilino]-2-hydroxy-propyl]amino]-N,N'-diglyceryl-2,4,6-triiodo-isophthalamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H42I6N6O14/c1-12(50)45(29-26(38)20(32(58)43-5-16(54)10-48)23(35)21(27(29)39)33(59)44-6-17(55)11-49)7-13(51)2-40-28-24(36)18(30(56)41-3-14(52)8-46)22(34)19(25(28)37)31(57)42-4-15(53)9-47/h13-17,40,46-49,51-55H,2-11H2,1H3,(H,41,56)(H,42,57)(H,43,58)(H,44,59)

> <PUBCHEM_IUPAC_INCHIKEY>
RREZWVKPVJDLJN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-2.8

> <PUBCHEM_EXACT_MASS>
1507.7027

> <PUBCHEM_MOLECULAR_FORMULA>
C33H42I6N6O14

> <PUBCHEM_MOLECULAR_WEIGHT>
1508.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N(CC(CNC1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)O)C2=C(C(=C(C(=C2I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N(CC(CNC1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)O)C2=C(C(=C(C(=C2I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I

> <PUBCHEM_CACTVS_TPSA>
331

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1507.7027

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
59

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
50  11  3
51  12  3
54  15  3
55  16  3
30  32  8
30  33  8
31  38  8
31  39  8
32  35  8
33  36  8
35  37  8
36  37  8
38  40  8
39  41  8
40  42  8
41  42  8
27  7  3

$$$$
