70137059
  -OEChem-05132406592D

 47 48  0     0  0  0  0  0  0999 V2000
    4.7737    4.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096    4.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   10.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.8100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821   14.5714    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0833   13.5533    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611   11.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    7.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    9.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   11.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010   12.8488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1920   11.8978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   10.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   11.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010   12.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0888   13.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   13.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    9.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   10.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    8.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722   13.7227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148   14.0223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488   14.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117   13.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    9.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    8.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4446    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6 25  1  0  0  0  0
  7 25  1  0  0  0  0
  8 18  2  0  0  0  0
 11 28  1  0  0  0  0
 11 47  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 25  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 36  1  0  0  0  0
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 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 26  1  0  0  0  0
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 20 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
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 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 45  1  0  0  0  0
 33 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70137059

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
789

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7uYBGAwAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHwY4SAAADA6DmDSzxoNAAgK4BiZicHCyBAAhJwAXiAAcboiIpiLD09PEcAhs3hNI2C+QwAAOIABAAASAABBAAIAACQAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;4-hydroxy-3,5-diiodo-benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;4-hydroxy-3,5-diiodobenzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;4-hydroxy-3,5-diiodobenzonitrile

> <PUBCHEM_IUPAC_NAME>
N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;4-hydroxy-3,5-diiodobenzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[5-[4-[bis(fluoranyl)methyl]-3-methyl-5-oxidanylidene-1,2,4-triazol-1-yl]-2,4-bis(chloranyl)phenyl]methanesulfonamide;3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2,4-dichloro-5-[4-(difluoromethyl)-5-keto-3-methyl-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;4-hydroxy-3,5-diiodo-benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10Cl2F2N4O3S.C7H3I2NO/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13;8-5-1-4(3-10)2-6(9)7(5)11/h3-4,10,17H,1-2H3;1-2,11H

> <PUBCHEM_IUPAC_INCHIKEY>
ZXMWNEMUGCIGKM-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
756.81228

> <PUBCHEM_MOLECULAR_FORMULA>
C18H13Cl2F2I2N5O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
758.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)NS(=O)(=O)C)Cl)Cl.C1=C(C=C(C(=C1I)O)I)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)NS(=O)(=O)C)Cl)Cl.C1=C(C=C(C(=C1I)O)I)C#N

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
756.81228

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  14  8
12  18  8
13  18  8
13  19  8
14  19  8
17  21  8
17  22  8
20  21  8
20  23  8
22  24  8
23  24  8
28  30  8
28  31  8
29  32  8
29  33  8
30  32  8
31  33  8

$$$$