23662871
  -OEChem-05082411162D

 46 48  0     0  0  0  0  0  0999 V2000
    7.7331    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.5000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.7331    4.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7331    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0000    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
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0000    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
    4.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    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
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -4.3100    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 23  1  0  0  0  0
  5 44  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 32  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 18 34  1  0  0  0  0
 19 25  2  0  0  0  0
 19 35  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 36  1  0  0  0  0
 22 27  2  0  0  0  0
 22 37  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 42  1  0  0  0  0
 31 33  2  0  0  0  0
 31 43  1  0  0  0  0
 32 33  1  0  0  0  0
 32 45  1  0  0  0  0
 33 46  1  0  0  0  0
M  CHG  2   3   1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23662871

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
834

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7uCBgAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB9AAAHAQICAAADAjBXwQ9kZYIEIKiAzZnZHDShG8xEqAd2Dg4dJiIaOLAmZGUoAhgiALIyCcQgMAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;4-[3-(2-pyridyl)-6-(4-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;4-[3-(2-pyridinyl)-6-(4-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;4-[3-pyridin-2-yl-6-(4-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonate

> <PUBCHEM_IUPAC_NAME>
sodium;4-[3-pyridin-2-yl-6-(4-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;4-[3-pyridin-2-yl-6-(4-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;4-[3-(2-pyridyl)-6-(4-sulfophenyl)-1,2,4-triazin-5-yl]besylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H14N4O6S2.Na/c25-31(26,27)15-8-4-13(5-9-15)18-19(14-6-10-16(11-7-14)32(28,29)30)23-24-20(22-18)17-3-1-2-12-21-17;/h1-12H,(H,25,26,27)(H,28,29,30);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
ZGVNYCXXBQPDPQ-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
492.01742078

> <PUBCHEM_MOLECULAR_FORMULA>
C20H13N4NaO6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
492.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
180

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
492.01742078

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
3  4  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
10  28  8
11  12  8
11  16  8
12  28  8
13  29  8
13  32  8
14  16  8
15  18  8
15  19  8
17  21  8
17  22  8
18  24  8
19  25  8
20  24  8
20  25  8
21  26  8
22  27  8
23  26  8
23  27  8
29  30  8
30  31  8
31  33  8
32  33  8

$$$$