66714363
  -OEChem-05072418142D

 46 48  0     0  0  0  0  0  0999 V2000
    3.7320    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -5.0000    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  8  1  0  0  0  0
  4 26  2  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  6 19  1  0  0  0  0
  6 26  1  0  0  0  0
  6 42  1  0  0  0  0
  7 22  2  0  0  0  0
  7 25  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66714363

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgQQQAAADAjB2gQ+wZLIEAKoAjV3VHDCgDAxAiAI2Dg4ZJgIIGLAkZGEIAhglADIyAcQgMAOiAQAAAAAAAAQCAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19N3O3S/c1-14-11-12-21-13-20(14)16-3-5-18(6-4-16)23-27(25,26)19-9-7-17(8-10-19)22-15(2)24/h3-13,23H,1-2H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
IKSLNLAMQKUUSU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
381.11471265

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
381.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=NC=C1)C2=CC=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)NC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=NC=C1)C2=CC=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)NC(=O)C

> <PUBCHEM_CACTVS_TPSA>
96.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.11471265

> <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  14  8
10  15  8
11  16  8
11  22  8
12  14  8
13  15  8
16  23  8
17  20  8
18  21  8
19  20  8
19  21  8
23  25  8
7  22  8
7  25  8
8  17  8
8  18  8
9  12  8
9  13  8

$$$$