45912128
  -OEChem-04242421312D

 52 54  0     1  0  0  0  0  0999 V2000
    6.3301    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.5369    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  5  1  0  0  0  0
  1  9  1  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  6 41  1  0  0  0  0
  7 26  1  0  0  0  0
  7 28  2  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  1  0  0  0  0
 17 39  1  0  0  0  0
 18 22  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 24  2  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45912128

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
620

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgQQQAAADAjB3gQ+wZLIEAKoAzV3VHDCgDAxAiAI2Dk4ZJgIIPLAlZGEIAhglADIyAcciACOAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-2-(6-methyl-3-pyridyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[methyl-(phenylmethyl)sulfamoyl]phenyl]-2-(6-methyl-3-pyridinyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[benzyl(methyl)sulfamoyl]phenyl]-2-(6-methylpyridin-3-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-2-(6-methylpyridin-3-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[methyl-(phenylmethyl)sulfamoyl]phenyl]-2-(6-methylpyridin-3-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-2-(6-methyl-3-pyridyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N3O3S/c1-17-8-9-19(15-23-17)14-22(26)24-20-10-12-21(13-11-20)29(27,28)25(2)16-18-6-4-3-5-7-18/h3-13,15H,14,16H2,1-2H3,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
FSIUSSOYTUDMIJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
409.14601278

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
409.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC=C(C=C1)CC(=O)NC2=CC=C(C=C2)S(=O)(=O)N(C)CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC=C(C=C1)CC(=O)NC2=CC=C(C=C2)S(=O)(=O)N(C)CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
87.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.14601278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  17  8
10  18  8
12  15  8
13  16  8
14  15  8
14  16  8
17  21  8
18  22  8
21  24  8
22  24  8
23  25  8
23  26  8
25  27  8
27  28  8
7  26  8
7  28  8
9  12  8
9  13  8

$$$$