70136506
  -OEChem-05112402432D

 40 41  0     0  0  0  0  0  0999 V2000
    5.9529    5.4757    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.4170    5.4757    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    1.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    8.2614    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8144    7.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    6.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    5.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921    5.2788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198    7.3479    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.6849    1.4757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411    5.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    6.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    6.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    5.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    3.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8189    4.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510    4.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8189    3.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510    3.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    7.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    5.6936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210    4.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2820    3.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    3.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2219    6.7857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 25  1  0  0  0  0
  6 25  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  1  0  0  0  0
  9 14  2  0  0  0  0
 10 26  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 24  2  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 21  1  0  0  0  0
 15 32  3  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 38  1  0  0  0  0
 31 39  1  0  0  0  0
M  CHG  2   8  -1  14   1
M  END
> <PUBCHEM_COMPOUND_CID>
70136506

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
573

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sYAGAwAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwI8CAAADA7DmjQ99pJYQgCzBjZnZwCyBCMhtwA0mCAkfpqI5uLD09PU9Ah0yJPI2C+QwAAOKAAAIACAABBQAABAAQAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitro-pyrazol-3-amine;4-hydroxy-3,5-diiodo-benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitro-3-pyrazolamine;4-hydroxy-3,5-diiodobenzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-3-amine;4-hydroxy-3,5-diiodobenzonitrile

> <PUBCHEM_IUPAC_NAME>
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-3-amine;4-hydroxy-3,5-diiodobenzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2,6-bis(chloranyl)-4-(trifluoromethyl)phenyl]-4-nitro-pyrazol-3-amine;3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitro-pyrazol-3-yl]amine;4-hydroxy-3,5-diiodo-benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H5Cl2F3N4O2.C7H3I2NO/c11-5-1-4(10(13,14)15)2-6(12)8(5)18-9(16)7(3-17-18)19(20)21;8-5-1-4(3-10)2-6(9)7(5)11/h1-3H,16H2;1-2,11H

> <PUBCHEM_IUPAC_INCHIKEY>
MARYQBHEJPXFQR-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
710.80457

> <PUBCHEM_MOLECULAR_FORMULA>
C17H8Cl2F3I2N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
712.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C(=C1I)O)I)C#N.C1=C(C=C(C(=C1Cl)N2C(=C(C=N2)[N+](=O)[O-])N)Cl)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C(=C1I)O)I)C#N.C1=C(C=C(C(=C1Cl)N2C(=C(C=N2)[N+](=O)[O-])N)Cl)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
710.80457

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
11  12  8
11  17  8
12  24  8
16  18  8
16  19  8
17  21  8
18  22  8
19  23  8
20  22  8
20  23  8
21  24  8
26  28  8
26  29  8
27  30  8
27  31  8
28  30  8
29  31  8

$$$$