60219018
  -OEChem-05181309262D

 49 51  0     0  0  0  0  0  0999 V2000
   10.6603    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1603    1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1603   -0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 O   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
    7.1962   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.2500    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
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.2500    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   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.2500    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
   13.2583    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5600    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 16  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 31  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  7 19  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 19  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  2  0  0  0  0
 21 42  1  0  0  0  0
 22 26  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60219018

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
584

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgQQQAAADAjB3gQ8wZLIEAKoAzV3VHDCgDAxAiAI2Lk4ZJgIIPLA0ZGEIAhglgDIyAcciICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[2-(benzenesulfonamido)phenyl]methyl]-3-(2-pyridyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[2-(benzenesulfonamido)phenyl]methyl]-3-(2-pyridinyl)propanamide

> <PUBCHEM_IUPAC_NAME>
N-[[2-(benzenesulfonamido)phenyl]methyl]-3-pyridin-2-ylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[2-(phenylsulfonylamino)phenyl]methyl]-3-pyridin-2-yl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(benzenesulfonamido)benzyl]-3-(2-pyridyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21N3O3S/c25-21(14-13-18-9-6-7-15-22-18)23-16-17-8-4-5-12-20(17)24-28(26,27)19-10-2-1-3-11-19/h1-12,15,24H,13-14,16H2,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
PAEMIDGFPGKROU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
395.130363

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
395.47474

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2CNC(=O)CCC3=CC=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2CNC(=O)CCC3=CC=CC=N3

> <PUBCHEM_CACTVS_TPSA>
96.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.130363

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  17  8
14  18  8
16  20  8
16  21  8
17  18  8
19  22  8
20  23  8
21  24  8
22  26  8
23  25  8
24  25  8
26  28  8
27  28  8
7  19  8
7  27  8
8  13  8
8  9  8
9  14  8

$$$$