24979611
  -OEChem-05052415272D

 51 52  0     0  0  0  0  0  0999 V2000
    8.0137    2.9481    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2993    6.3377    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    8.7024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915   10.0685    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915    8.3364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7210    0.5137    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0531    4.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7690    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8660    0.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8236    9.2024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9576   10.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    2.2690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103    1.4642    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.9939    0.5369    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8660    1.2690    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.6350    4.8491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9939    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103    3.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4939    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4939    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7210    4.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6995    4.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0102    5.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3673    3.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3458    3.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9887    5.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6565    4.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0915    9.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    9.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5765    2.4810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8863    2.8796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9113    1.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6016    0.7924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0765    1.6150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3863    2.0135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.8890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.6490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    3.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3039    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5309    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5961    5.6424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1747    2.8968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8276    5.4384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0491    4.3876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 34  1  0  0  0  0
  4 34  1  0  0  0  0
  5 34  1  0  0  0  0
  6 13  1  0  0  0  0
  7 23  2  0  0  0  0
  8 15  1  0  0  0  0
  9 15  2  0  0  0  0
 10 35  1  0  0  0  0
 11 35  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 20  2  0  0  0  0
 14 22  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 26  1  0  0  0  0
 16 33  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 28  1  0  0  0  0
 24 27  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 27 44  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 48  1  0  0  0  0
 30 31  2  0  0  0  0
 30 49  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
M  CHG  6   6  -1   8  -1  10  -1  13   1  14   1  15   1
M  END
> <PUBCHEM_COMPOUND_CID>
24979611

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
660

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uYAGAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwIcAAAADA7BnjQwyPJYQACrA6TyTwCSBAAnhwA42KG4ZtoIILLB1/GEpQhgmADIyYccicCeCAAAIASCABAQAABACQQAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[3-(4-amino-3,5-dichloro-benzoyl)-6-nitro-1-oxido-indazol-1-ium-2-yl]propylammonium;2,2,2-trifluoroacetate

> <PUBCHEM_IUPAC_CAS_NAME>
3-[3-[(4-amino-3,5-dichlorophenyl)-oxomethyl]-6-nitro-1-oxido-2-indazol-1-iumyl]propylammonium;2,2,2-trifluoroacetate

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[3-(4-amino-3,5-dichlorobenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate

> <PUBCHEM_IUPAC_NAME>
3-[3-(4-amino-3,5-dichlorobenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[3-[4-azanyl-3,5-bis(chloranyl)phenyl]carbonyl-6-nitro-1-oxidanidyl-indazol-1-ium-2-yl]propylazanium;2,2,2-tris(fluoranyl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[3-(4-amino-3,5-dichloro-benzoyl)-6-nitro-1-oxido-indazol-1-ium-2-yl]propylammonium;2,2,2-trifluoroacetate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15Cl2N5O4.C2HF3O2/c18-12-6-9(7-13(19)15(12)21)17(25)16-11-3-2-10(24(27)28)8-14(11)23(26)22(16)5-1-4-20;3-2(4,5)1(6)7/h2-3,6-8H,1,4-5,20-21H2;(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
JQCHTFVLADHDHY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
537.0429731

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16Cl2F3N5O6

> <PUBCHEM_MOLECULAR_WEIGHT>
538.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(N([N+](=C2C=C1[N+](=O)[O-])[O-])CCC[NH3+])C(=O)C3=CC(=C(C(=C3)Cl)N)Cl.C(=O)(C(F)(F)F)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(N([N+](=C2C=C1[N+](=O)[O-])[O-])CCC[NH3+])C(=O)C3=CC(=C(C(=C3)Cl)N)Cl.C(=O)(C(F)(F)F)[O-]

> <PUBCHEM_CACTVS_TPSA>
187

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
537.0429731

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
12  13  8
12  18  8
13  20  8
18  19  8
19  20  8
19  24  8
20  25  8
24  27  8
25  26  8
26  27  8
28  29  8
28  30  8
29  32  8
30  31  8
31  33  8
32  33  8

$$$$