72166
  -OEChem-05092413192D

 46 48  0     1  0  0  0  0  0999 V2000
    0.6400    6.1763    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6395    9.0701    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    3.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7735    8.5701    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1395    9.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395    8.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937    1.1546    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6937    2.1754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998    2.6893    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4937    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598    2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098    3.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2258    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598    0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2258    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437    3.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6937    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1358    2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    3.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198    4.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1438    3.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    4.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299    5.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299    5.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5055    9.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715    9.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598    0.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7627    0.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032    3.9999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580    0.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6691    2.3453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937    3.0393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398    4.4140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    3.5423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394    4.8439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820    4.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   10.0450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070   10.0450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0615    8.5331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9085    8.7601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6815    9.6070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2 27  1  0  0  0  0
  3 10  1  0  0  0  0
  3 37  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  2  0  0  0  0
  9 18  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 31  1  0  0  0  0
 17 22  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 23  1  0  0  0  0
 19 34  1  0  0  0  0
 20 24  1  0  0  0  0
 20 35  1  0  0  0  0
 21 25  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
72166

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACx9AAAHgYYCAAADA7F3iS/gNJqEgKgAzRnZHTShCExByAY+KA4bpgKZuLBk5GUcAhkyAHY2AeQwOAOhAAAAAAQAAAIAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-chlorophenyl)-4H-[1,2,4]triazino[6,1-a]isoquinolin-5-ium-1-ol;ethanesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-chlorophenyl)-4H-[1,2,4]triazino[6,1-a]isoquinolin-5-ium-1-ol;ethanesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-chlorophenyl)-4<I>H</I>-[1,2,4]triazino[6,1-a]isoquinolin-5-ium-1-ol;ethanesulfonate

> <PUBCHEM_IUPAC_NAME>
1-(4-chlorophenyl)-4H-[1,2,4]triazino[6,1-a]isoquinolin-5-ium-1-ol;ethanesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-chlorophenyl)-4H-[1,2,4]triazino[6,1-a]isoquinolin-5-ium-1-ol;ethanesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-chlorophenyl)-4H-[1,2,4]triazin[6,1-a]isoquinolin-5-ium-1-ol;esylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13ClN3O.C2H6O3S/c18-14-7-5-13(6-8-14)17(22)16-15-4-2-1-3-12(15)9-10-21(16)20-11-19-17;1-2-6(3,4)5/h1-11,22H,(H,19,20);2H2,1H3,(H,3,4,5)/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
SHXJBCWOVPAZQL-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
419.0706549

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18ClN3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
419.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCS(=O)(=O)[O-].C1=CC=C2C(=C1)C=C[N+]3=C2C(N=CN3)(C4=CC=C(C=C4)Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCS(=O)(=O)[O-].C1=CC=C2C(=C1)C=C[N+]3=C2C(N=CN3)(C4=CC=C(C=C4)Cl)O

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.0706549

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  12  8
12  14  8
12  17  8
13  20  8
13  21  8
14  16  8
14  19  8
15  16  8
17  22  8
19  23  8
20  24  8
21  25  8
22  23  8
24  26  8
25  26  8
10  3  3
7  11  8
7  15  8

$$$$