24979220
  -OEChem-05092405572D

 55 57  0     0  0  0  0  0  0999 V2000
    8.0622   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    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
    6.3301   -1.0000    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
    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
    2.8660   -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
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8689    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4704    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4704    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8689    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1200    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
    2.3291   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 18  2  0  0  0  0
  3 22  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  5 42  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 48  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 41  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24979220

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgQQAAAADAjF2ASywIPAAAiIAiVSUACCAAAhAhAIiAAIdIgIYCLAkZGUIAhglADoyAcQgAAOCAAAAAAAACAQAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-oxo-2-[2-(1-piperidyl)anilino]ethyl]sulfanyl-N-(p-tolyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-methylphenyl)-2-[[2-oxo-2-[2-(1-piperidinyl)anilino]ethyl]thio]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-methylphenyl)-2-[2-oxo-2-(2-piperidin-1-ylanilino)ethyl]sulfanylacetamide

> <PUBCHEM_IUPAC_NAME>
N-(4-methylphenyl)-2-[2-oxo-2-(2-piperidin-1-ylanilino)ethyl]sulfanylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-methylphenyl)-2-[2-oxidanylidene-2-[(2-piperidin-1-ylphenyl)amino]ethyl]sulfanyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-keto-2-(2-piperidinoanilino)ethyl]thio]-N-(p-tolyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N3O2S/c1-17-9-11-18(12-10-17)23-21(26)15-28-16-22(27)24-19-7-3-4-8-20(19)25-13-5-2-6-14-25/h3-4,7-12H,2,5-6,13-16H2,1H3,(H,23,26)(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
KSCDZDSRQCMZSI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
397.18239829

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
397.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)NC(=O)CSCC(=O)NC2=CC=CC=C2N3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)NC(=O)CSCC(=O)NC2=CC=CC=C2N3CCCCC3

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.18239829

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  14  8
13  15  8
14  16  8
15  17  8
16  17  8
21  24  8
21  25  8
23  26  8
23  27  8
24  26  8
25  27  8

$$$$