70654963
  -OEChem-05102408002D

 43 45  0     0  0  0  0  0  0999 V2000
    3.0000   -6.5000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    4.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    4.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 30  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  1  0  0  0  0
  7 39  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  2  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  2  0  0  0  0
 18 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70654963

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
580

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAgAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgQwQAAADAjD2gQ8wZLIEAKoAjV3VHDCgDA1EiAI2Lk4dNgIYPLAlZGUIQhglADIyYcYiACOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[(4-iodophenyl)sulfonylamino]methyl]-N-(3-pyridyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(4-iodophenyl)sulfonylamino]methyl]-N-(3-pyridinyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[(4-iodophenyl)sulfonylamino]methyl]-<I>N</I>-pyridin-3-ylbenzamide

> <PUBCHEM_IUPAC_NAME>
4-[[(4-iodophenyl)sulfonylamino]methyl]-N-pyridin-3-ylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[(4-iodophenyl)sulfonylamino]methyl]-N-pyridin-3-yl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(4-iodophenyl)sulfonylamino]methyl]-N-(3-pyridyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16IN3O3S/c20-16-7-9-18(10-8-16)27(25,26)22-12-14-3-5-15(6-4-14)19(24)23-17-2-1-11-21-13-17/h1-11,13,22H,12H2,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
GODGHHAYWOJQAG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
492.99571

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16IN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
493.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CN=C1)NC(=O)C2=CC=C(C=C2)CNS(=O)(=O)C3=CC=C(C=C3)I

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CN=C1)NC(=O)C2=CC=C(C=C2)CNS(=O)(=O)C3=CC=C(C=C3)I

> <PUBCHEM_CACTVS_TPSA>
96.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
492.99571

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  13  8
11  17  8
11  18  8
12  15  8
13  16  8
14  15  8
14  16  8
17  20  8
18  21  8
20  22  8
21  22  8
23  24  8
23  25  8
24  26  8
26  27  8
8  25  8
8  27  8

$$$$