70462029
  -OEChem-04262418442D

 42 43  0     0  0  0  0  0  0999 V2000
    4.9004    4.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363    4.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    8.4795    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678    8.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678    7.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018   10.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    9.4795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    7.9795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    9.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    9.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    9.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    8.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   10.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    9.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   10.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    7.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    9.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    8.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0344    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0344    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969   10.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    7.3595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5538   10.9795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   11.5995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138   10.9795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898    8.9426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    9.1695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   10.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490   10.6341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    7.3249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 21  1  0  0  0  0
  7 42  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
 10 27  3  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70462029

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
562

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABAAwAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgAwSAAADCzDmAQyxoJAAgCYBiVSUDCiAAAkIgAIiAEMbMgIpjqC1ZOEcYhk1hGI2c+YyACOIAAAAAACAABAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3,5-diiodo-benzonitrile;3-isopropyl-2,2-dioxo-1H-2lambda6,1,3-benzothiadiazin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dioxo-3-propan-2-yl-1H-2lambda6,1,3-benzothiadiazin-4-one;4-hydroxy-3,5-diiodobenzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2-dioxo-3-propan-2-yl-1<I>H</I>-2&lambda;<SUP>6</SUP>,1,3-benzothiadiazin-4-one;4-hydroxy-3,5-diiodobenzonitrile

> <PUBCHEM_IUPAC_NAME>
2,2-dioxo-3-propan-2-yl-1H-2lambda6,1,3-benzothiadiazin-4-one;4-hydroxy-3,5-diiodobenzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile;2,2-bis(oxidanylidene)-3-propan-2-yl-1H-2lambda6,1,3-benzothiadiazin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3,5-diiodo-benzonitrile;3-isopropyl-2,2-diketo-1H-2lambda6,1,3-benzothiadiazin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12N2O3S.C7H3I2NO/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15;8-5-1-4(3-10)2-6(9)7(5)11/h3-7,11H,1-2H3;1-2,11H

> <PUBCHEM_IUPAC_INCHIKEY>
KTBWBURFMSILKB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
610.88727

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15I2N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
611.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O.C1=C(C=C(C(=C1I)O)I)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O.C1=C(C=C(C(=C1I)O)I)C#N

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
610.88727

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
13  14  8
13  17  8
14  18  8
17  19  8
18  20  8
19  20  8
21  23  8
21  24  8
22  25  8
22  26  8
23  25  8
24  26  8

$$$$