3481
  -OEChem-05122405482D

 83 84  0     1  0  0  0  0  0999 V2000
    7.7331    4.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    4.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    3.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -4.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -3.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    9.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -9.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -5.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    6.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -6.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    4.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -4.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5991    7.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -7.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5991    8.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -8.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -6.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    9.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    8.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -9.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -8.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    9.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -9.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  2  0  0  0  0
  1 28  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  2  0  0  0  0
  2 17  2  0  0  0  0
  2 29  1  0  0  0  0
  3 20  2  0  0  0  0
  3 21  2  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 24  1  0  0  0  0
  4 64  1  0  0  0  0
  5 25  1  0  0  0  0
  5 65  1  0  0  0  0
  6 26  1  0  0  0  0
  6 66  1  0  0  0  0
  7 27  1  0  0  0  0
  7 67  1  0  0  0  0
  8 30  1  0  0  0  0
  8 68  1  0  0  0  0
  9 31  1  0  0  0  0
  9 69  1  0  0  0  0
 10 32  1  0  0  0  0
 10 74  1  0  0  0  0
 11 33  1  0  0  0  0
 11 75  1  0  0  0  0
 12 80  1  0  0  0  0
 13 81  1  0  0  0  0
 18 34  1  0  0  0  0
 18 82  1  0  0  0  0
 19 35  1  0  0  0  0
 19 83  1  0  0  0  0
 22 28  1  0  0  0  0
 22 36  1  0  0  0  0
 22 58  1  0  0  0  0
 23 29  1  0  0  0  0
 23 37  1  0  0  0  0
 23 59  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 29  1  0  0  0  0
 25 49  1  0  0  0  0
 26 30  1  0  0  0  0
 26 50  1  0  0  0  0
 27 31  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 32  1  0  0  0  0
 30 54  1  0  0  0  0
 31 33  1  0  0  0  0
 31 55  1  0  0  0  0
 32 34  1  0  0  0  0
 32 56  1  0  0  0  0
 33 35  1  0  0  0  0
 33 57  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
 35 62  1  0  0  0  0
 35 63  1  0  0  0  0
 36 40  2  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 37 43  1  0  0  0  0
 38 44  2  0  0  0  0
 38 45  1  0  0  0  0
 39 46  2  0  0  0  0
 39 47  1  0  0  0  0
 40 44  1  0  0  0  0
 40 70  1  0  0  0  0
 41 45  2  0  0  0  0
 41 71  1  0  0  0  0
 42 46  1  0  0  0  0
 42 72  1  0  0  0  0
 43 47  2  0  0  0  0
 43 73  1  0  0  0  0
 44 76  1  0  0  0  0
 45 77  1  0  0  0  0
 46 78  1  0  0  0  0
 47 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3481

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1180

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
20

> <PUBCHEM_CACTVS_HBOND_DONOR>
14

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7PgBgAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQCAAACBzl0AawwYLAAoqAACRCQHDKAAAhChAIiJgIZIgLMCLgkZGEYAhnkAD5yAfwcAYAAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3,4,5,6-pentahydroxy-1-[4-[4-[(2,3,4,5,6-pentahydroxy-1-sulfo-hexyl)amino]phenyl]sulfonylanilino]hexane-1-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,3,4,5,6-pentahydroxy-1-[4-[4-[(2,3,4,5,6-pentahydroxy-1-sulfohexyl)amino]phenyl]sulfonylanilino]-1-hexanesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3,4,5,6-pentahydroxy-1-[4-[4-[(2,3,4,5,6-pentahydroxy-1-sulfohexyl)amino]phenyl]sulfonylanilino]hexane-1-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
2,3,4,5,6-pentahydroxy-1-[4-[4-[(2,3,4,5,6-pentahydroxy-1-sulfohexyl)amino]phenyl]sulfonylanilino]hexane-1-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3,4,5,6-pentakis(oxidanyl)-1-[[4-[4-[[2,3,4,5,6-pentakis(oxidanyl)-1-sulfo-hexyl]amino]phenyl]sulfonylphenyl]amino]hexane-1-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3,4,5,6-pentahydroxy-1-[4-[4-[(2,3,4,5,6-pentahydroxy-1-sulfo-hexyl)amino]phenyl]sulfonylanilino]hexane-1-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H36N2O18S3/c27-9-15(29)17(31)19(33)21(35)23(46(39,40)41)25-11-1-5-13(6-2-11)45(37,38)14-7-3-12(4-8-14)26-24(47(42,43)44)22(36)20(34)18(32)16(30)10-28/h1-8,15-36H,9-10H2,(H,39,40,41)(H,42,43,44)

> <PUBCHEM_IUPAC_INCHIKEY>
SQQCWHCJRWYRLB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-4.4

> <PUBCHEM_EXACT_MASS>
736.11252582

> <PUBCHEM_MOLECULAR_FORMULA>
C24H36N2O18S3

> <PUBCHEM_MOLECULAR_WEIGHT>
736.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1NC(C(C(C(C(CO)O)O)O)O)S(=O)(=O)O)S(=O)(=O)C2=CC=C(C=C2)NC(C(C(C(C(CO)O)O)O)O)S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1NC(C(C(C(C(CO)O)O)O)O)S(=O)(=O)O)S(=O)(=O)C2=CC=C(C=C2)NC(C(C(C(C(CO)O)O)O)O)S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
394

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
736.11252582

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
10

> <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>
28  1  3
32  10  3
33  11  3
29  23  3
36  40  8
36  41  8
37  42  8
37  43  8
38  44  8
38  45  8
39  46  8
39  47  8
24  4  3
40  44  8
41  45  8
42  46  8
43  47  8
25  5  3
26  6  3
27  7  3
30  8  3
31  9  3

$$$$