11313
 OpenBabel05082101102D

 70 73  0  0  0  0  0  0  0  0999 V2000
    2.8660    1.7154    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -3.7846    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2154    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.9904   -5.2846    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2154    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.8564   -4.7846    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3660    0.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.5814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8564   -3.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564   -3.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.2154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.7846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -2.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    3.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6164   -2.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141    4.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6164   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140    4.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5224   -2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161    5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5224   -1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4534   -2.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887    3.4060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6092   -3.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546    5.0606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6092   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759    5.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0582   -2.6175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7185    5.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0582   -0.9517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.4054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3195    0.5254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    0.5254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233   -1.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.0254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    0.4054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.8354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.5254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 59  1  0  0  0  0
 11 60  1  0  0  0  0
 12 24  1  0  0  0  0
 12 61  1  0  0  0  0
 12 62  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 29  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  2  0  0  0  0
 19 23  1  0  0  0  0
 19 31  2  0  0  0  0
 20 24  1  0  0  0  0
 20 32  2  0  0  0  0
 21 27  2  0  0  0  0
 22 28  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 33  1  0  0  0  0
 29 51  1  0  0  0  0
 30 34  1  0  0  0  0
 30 52  1  0  0  0  0
 31 35  1  0  0  0  0
 31 53  1  0  0  0  0
 32 36  1  0  0  0  0
 32 54  1  0  0  0  0
 33 35  2  0  0  0  0
 33 55  1  0  0  0  0
 34 36  2  0  0  0  0
 34 56  1  0  0  0  0
 35 57  1  0  0  0  0
 36 58  1  0  0  0  0
 37 38  1  0  0  0  0
 37 41  2  0  0  0  0
 37 43  1  0  0  0  0
 38 42  2  0  0  0  0
 38 44  1  0  0  0  0
 39 45  2  0  0  0  0
 39 47  1  0  0  0  0
 40 46  2  0  0  0  0
 40 48  1  0  0  0  0
 41 45  1  0  0  0  0
 41 63  1  0  0  0  0
 42 46  1  0  0  0  0
 42 64  1  0  0  0  0
 43 47  2  0  0  0  0
 43 65  1  0  0  0  0
 44 48  2  0  0  0  0
 44 66  1  0  0  0  0
 45 67  1  0  0  0  0
 46 68  1  0  0  0  0
 47 69  1  0  0  0  0
 48 70  1  0  0  0  0
M  CHG  4   3   1   4   1   5  -1   6  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
11313

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1180

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB/uDBgAAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAADBVAAAHAQYAAAADAiBWAAwwcBAAAKCAiRCQHDCAEAgAgAIiBgAdIgIYCKAkZGAIARggAAIyAcQgMAOiAQAwCAWACAQCAGAQCwAQAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;4-amino-3-[4-[4-[(1-amino-4-sulfonato-2-naphthyl)azo]phenyl]phenyl]azo-naphthalene-1-sulfonate

>  <PUBCHEM_IUPAC_CAS_NAME>
disodium;4-amino-3-[4-[4-[(1-amino-4-sulfonato-2-naphthalenyl)azo]phenyl]phenyl]azo-1-naphthalenesulfonate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;4-amino-3-[[4-[4-[(1-amino-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonate

>  <PUBCHEM_IUPAC_NAME>
disodium;4-amino-3-[[4-[4-[(1-amino-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;4-azanyl-3-[[4-[4-[(1-azanyl-4-sulfonato-naphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;4-amino-3-[4-[4-[(1-amino-4-sulfonato-2-naphthyl)azo]phenyl]phenyl]azo-naphthalene-1-sulfonate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2

>  <PUBCHEM_IUPAC_INCHIKEY>
IQFVPQOLBLOTPF-UHFFFAOYSA-L

>  <PUBCHEM_EXACT_MASS>
696.083763

>  <PUBCHEM_MOLECULAR_FORMULA>
C32H22N6Na2O6S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
696.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+]

>  <PUBCHEM_CACTVS_TPSA>
233

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
696.083763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
48

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
3

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
17  19  8
17  21  8
17  29  8
18  20  8
18  22  8
18  30  8
19  23  8
19  31  8
20  24  8
20  32  8
21  27  8
22  28  8
23  25  8
24  26  8
25  27  8
26  28  8
29  33  8
30  34  8
31  35  8
32  36  8
33  35  8
34  36  8
37  41  8
37  43  8
38  42  8
38  44  8
39  45  8
39  47  8
40  46  8
40  48  8
41  45  8
42  46  8
43  47  8
44  48  8

$$$$
