55933623
  -OEChem-04232406172D

 50 52  0     1  0  0  0  0  0999 V2000
    4.5981   -1.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -2.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5 23  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 36  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  8 41  1  0  0  0  0
  9 17  1  0  0  0  0
  9 25  2  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 22  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55933623

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
688

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgQQQAAADAjB2gQ+wZLIEAKoAjV3VHDCgDA1AiAI2D24dNgIYPLAlbGUIQhglADIyYcYiACOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[[2-[methyl(3-pyridylsulfonyl)amino]acetyl]amino]phenyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[[2-[methyl(3-pyridinylsulfonyl)amino]-1-oxoethyl]amino]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]phenyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[2-[methyl(pyridin-3-ylsulfonyl)amino]ethanoylamino]phenyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[[2-[methyl(3-pyridylsulfonyl)amino]acetyl]amino]phenyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N4O4S/c1-25(30(28,29)17-10-7-13-22-14-17)15-20(26)23-18-11-5-6-12-19(18)24-21(27)16-8-3-2-4-9-16/h2-14H,15H2,1H3,(H,23,26)(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
CKLHEZNEWKLVLZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
424.12052631

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
424.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC(=O)NC1=CC=CC=C1NC(=O)C2=CC=CC=C2)S(=O)(=O)C3=CN=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC(=O)NC1=CC=CC=C1NC(=O)C2=CC=CC=C2)S(=O)(=O)C3=CN=CC=C3

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.12052631

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
11  16  8
11  17  8
14  15  8
14  18  8
15  19  8
16  22  8
18  20  8
19  21  8
20  21  8
22  25  8
24  26  8
24  27  8
26  28  8
27  29  8
28  30  8
29  30  8
9  17  8
9  25  8

$$$$