60544678
  -OEChem-05122421042D

 45 46  0     1  0  0  0  0  0999 V2000
   10.6603    1.3170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1603    2.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1603    0.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    0.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    0.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    1.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163    2.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 35  1  0  0  0  0
  7 22  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 16  2  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60544678

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
504

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgQQQAAADCjBmgS+wJLIEAKoAjV3VHCCgCAxAiAI2KE4ZJgIIPLA0ZGEIAhglgDIyAcYiYCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-(3-pyridyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-(3-pyridinyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-pyridin-3-ylpropanamide

> <PUBCHEM_IUPAC_NAME>
N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-pyridin-3-ylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-[2-(methylsulfonylamino)phenyl]ethyl]-3-pyridin-3-yl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-(3-pyridyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21N3O3S/c1-13(15-7-3-4-8-16(15)20-24(2,22)23)19-17(21)10-9-14-6-5-11-18-12-14/h3-8,11-13,20H,9-10H2,1-2H3,(H,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
FOZVXCXCZZKMIZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
347.13036271

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
347.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=C1NS(=O)(=O)C)NC(=O)CCC2=CN=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=CC=C1NS(=O)(=O)C)NC(=O)CCC2=CN=CC=C2

> <PUBCHEM_CACTVS_TPSA>
96.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.13036271

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  16  8
13  17  8
16  18  8
17  18  8
19  21  8
19  22  8
21  23  8
23  24  8
7  22  8
7  24  8
8  11  3
9  10  8
9  13  8

$$$$