6911856
  -OEChem-04232416112D

 43 45  0     0  0  0  0  0  0999 V2000
    6.3301    2.4400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923    2.4642    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4564    2.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    3.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    1.5740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0956    1.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0890    3.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9400    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5600    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9282    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    3.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150   -0.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    0.6071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9945    2.6596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 20  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 25  1  0  0  0  0
  3 23  2  0  0  0  0
  4 42  1  0  0  0  0
  5 43  1  0  0  0  0
 10 16  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 22  2  0  0  0  0
 15 28  1  0  0  0  0
 15 38  1  0  0  0  0
 16 29  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 23  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 35  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 33  2  0  0  0  0
 30 39  1  0  0  0  0
 31 32  2  0  0  0  0
 31 40  1  0  0  0  0
 32 33  1  0  0  0  0
 33 41  1  0  0  0  0
M  CHG  4  10  -1  12  -1  16   1  17   1
M  END
> <PUBCHEM_COMPOUND_CID>
6911856

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1110

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7vABgAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgQcCAAADAyB2AAwwYByQIKpA6RyQ3DSBEAkAgA4iBkgdNoIYDKA1dGAIQBgmIAIyYcYiICOkACAgAQQACAgAQEACCAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3E)-3-[(2,4-dinitrophenyl)hydrazono]-4-oxo-naphthalene-2,7-disulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>E</I>)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid

> <PUBCHEM_IUPAC_NAME>
(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxidanylidene-naphthalene-2,7-disulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3E)-3-[(2,4-dinitrophenyl)hydrazono]-4-keto-naphthalene-2,7-disulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H10N4O11S2/c21-16-11-3-2-10(32(26,27)28)5-8(11)6-14(33(29,30)31)15(16)18-17-12-4-1-9(19(22)23)7-13(12)20(24)25/h1-7,17H,(H,26,27,28)(H,29,30,31)/b18-15-

> <PUBCHEM_IUPAC_INCHIKEY>
IHRSXGONVFFQQF-SDXDJHTJSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
497.97874949

> <PUBCHEM_MOLECULAR_FORMULA>
C16H10N4O11S2

> <PUBCHEM_MOLECULAR_WEIGHT>
498.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NN=C2C(=CC3=C(C2=O)C=CC(=C3)S(=O)(=O)O)S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N/N=C\2/C(=CC3=C(C2=O)C=CC(=C3)S(=O)(=O)O)S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
259

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
497.97874949

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
18  19  8
18  24  8
19  26  8
24  25  8
25  27  8
26  27  8
28  29  8
28  30  8
29  31  8
30  33  8
31  32  8
32  33  8

$$$$