71315612
  -OEChem-04292400272D

 95 96  0     1  0  0  0  0  0999 V2000
    4.2690   -1.6550    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.6550    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.8450    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.1550    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.6550    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.8450    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -6.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9292    5.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9292    7.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7331    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4651    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6002    6.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 32  1  0  0  0  0
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  4 38  1  0  0  0  0
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 20 27  1  0  0  0  0
 20 29  1  0  0  0  0
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 21 28  1  0  0  0  0
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 22 48  1  0  0  0  0
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 25 89  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  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
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 30 37  1  0  0  0  0
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 36 39  1  0  0  0  0
 36 45  1  0  0  0  0
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 38 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 47  1  0  0  0  0
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 50 76  1  0  0  0  0
 50 77  1  0  0  0  0
 51 55  1  0  0  0  0
 51 78  1  0  0  0  0
 52 56  1  0  0  0  0
 52 79  1  0  0  0  0
 54 57  1  0  0  0  0
 54 81  1  0  0  0  0
 55 82  1  0  0  0  0
 55 83  1  0  0  0  0
 56 84  1  0  0  0  0
 56 85  1  0  0  0  0
 57 86  1  0  0  0  0
 57 87  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71315612

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vAAAA4AAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAwCAAADBzjmAYCwIPAAgCIAgVQUACCAAAlAAAAiIEIRMgLMDLA1JGEYQhilgDZyQcci0COAAACQAAAAAAAAASAAAAAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_NAME>
5-[acetyl-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-3-N-(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]-ethanoyl-amino]-N3-[2,3-bis(oxidanyl)propyl]-2,4,6-tris(iodanyl)benzene-1,3-dicarboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H38I6N6O13/c1-11(48)43(27-23(35)17(29(39)54)21(33)18(24(27)36)30(55)40-3-13(50)8-45)6-16(53)7-44(12(2)49)28-25(37)19(31(56)41-4-14(51)9-46)22(34)20(26(28)38)32(57)42-5-15(52)10-47/h13-16,45-47,50-53H,3-10H2,1-2H3,(H2,39,54)(H,40,55)(H,41,56)(H,42,57)

> <PUBCHEM_IUPAC_INCHIKEY>
ODLMOUNYBXWCKZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-2.5

> <PUBCHEM_EXACT_MASS>
1475.6765

> <PUBCHEM_MOLECULAR_FORMULA>
C32H38I6N6O13

> <PUBCHEM_MOLECULAR_WEIGHT>
1476.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N(CC(CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)C)O)C2=C(C(=C(C(=C2I)C(=O)NCC(CO)O)I)C(=O)N)I

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N(CC(CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)C)O)C2=C(C(=C(C(=C2I)C(=O)NCC(CO)O)I)C(=O)N)I

> <PUBCHEM_CACTVS_TPSA>
313

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1475.6765

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
57

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
51  13  3
52  14  3
54  15  3
29  31  8
29  32  8
30  37  8
30  38  8
31  35  8
32  36  8
35  39  8
36  39  8
37  40  8
38  41  8
40  42  8
41  42  8
26  7  3

$$$$
