24181220
 OpenBabel05082101102D

 71 75  0  0  0  0  0  0  0  0999 V2000
    0.8660    6.8100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8564    1.3100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2770   13.0156    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8564    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    5.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    7.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8564    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8564    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    8.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8564    5.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    6.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    7.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2583    3.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    8.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7224    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    8.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7224    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8564    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    8.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8564    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220    8.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6164    2.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6141    9.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6164    4.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140    9.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5224    2.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161   10.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5224    3.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4534    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887    8.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6092    1.6554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546   10.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6092    4.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759   10.1664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0582    2.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185   10.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0582    4.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    9.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3195    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3933    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    4.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1233    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3195    0.0000    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 21  1  0  0  0  0
  4 70  1  0  0  0  0
  5 71  1  0  0  0  0
 10 22  1  0  0  0  0
 10 58  1  0  0  0  0
 10 59  1  0  0  0  0
 11 23  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  2  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 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 26  2  0  0  0  0
 21 27  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 32  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 34  2  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 56  1  0  0  0  0
 35 57  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  2  0  0  0  0
 36 42  1  0  0  0  0
 37 41  2  0  0  0  0
 37 43  1  0  0  0  0
 38 44  2  0  0  0  0
 38 46  1  0  0  0  0
 39 45  2  0  0  0  0
 39 47  1  0  0  0  0
 40 44  1  0  0  0  0
 40 62  1  0  0  0  0
 41 45  1  0  0  0  0
 41 63  1  0  0  0  0
 42 46  2  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 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
M  CHG  1   3   1
M  END
>  <PUBCHEM_COMPOUND_CID>
24181220

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1200

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB/uCBgAAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAADBVAAAHAQYCAAADAiBWAAwwcBAAIKCAiRCQHDCAEAgAgAIiBgAdIgIYCKAkZGAIARggAAIyAcQgMAOiAQAwCAWACAQCAGAQCwAQAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;4-amino-3-[4-[4-[(1-amino-4-sulfo-2-naphthyl)azo]phenyl]phenyl]azo-naphthalene-1-sulfonic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
sodium;4-amino-3-[4-[4-[(1-amino-4-sulfo-2-naphthalenyl)azo]phenyl]phenyl]azo-1-naphthalenesulfonic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;4-amino-3-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid

>  <PUBCHEM_IUPAC_NAME>
sodium;4-amino-3-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;4-azanyl-3-[[4-[4-[(1-azanyl-4-sulfo-naphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;4-amino-3-[4-[4-[(1-amino-4-sulfo-2-naphthyl)azo]phenyl]phenyl]azo-naphthalene-1-sulfonic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H24N6O6S2.Na/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;+1

>  <PUBCHEM_IUPAC_INCHIKEY>
RIHGOHWEPZTTGD-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
675.109644

>  <PUBCHEM_MOLECULAR_FORMULA>
C32H24N6NaO6S2+

>  <PUBCHEM_MOLECULAR_WEIGHT>
675.7

>  <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+]

>  <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+]

>  <PUBCHEM_CACTVS_TPSA>
227

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
675.109644

>  <PUBCHEM_TOTAL_CHARGE>
1

>  <PUBCHEM_HEAVY_ATOM_COUNT>
47

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
16  18  8
16  20  8
16  28  8
17  19  8
17  21  8
17  29  8
18  22  8
18  30  8
19  23  8
19  31  8
20  26  8
21  27  8
22  24  8
23  25  8
24  26  8
25  27  8
28  32  8
29  33  8
30  34  8
31  35  8
32  34  8
33  35  8
36  40  8
36  42  8
37  41  8
37  43  8
38  44  8
38  46  8
39  45  8
39  47  8
40  44  8
41  45  8
42  46  8
43  47  8

$$$$
