60414550
  -OEChem-04252421082D

 56 58  0     0  0  0  0  0  0999 V2000
    8.0622   -1.2500    0.0000 S   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
    8.9282    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.7500    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
    9.7942   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.7500    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
   11.5263    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 42  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 17 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 26  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  2  0  0  0  0
 25 53  1  0  0  0  0
 26 28  2  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60414550

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
501

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABQAAAHgQQAAAADQjF2ASywYPAAAiIAiVSUACCAAAlChAIiJkIZMgIIDLglZGEIQhglgDoyYcYiACOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(cyclohexylmethylamino)-2-oxo-ethyl]sulfanyl-N-methyl-N-phenyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-(cyclohexylmethylamino)-2-oxoethyl]thio]-N-methyl-N-phenylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-<I>N</I>-methyl-<I>N</I>-phenylbenzamide

> <PUBCHEM_IUPAC_NAME>
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-methyl-N-phenylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(cyclohexylmethylamino)-2-oxidanylidene-ethyl]sulfanyl-N-methyl-N-phenyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-(cyclohexylmethylamino)-2-keto-ethyl]thio]-N-methyl-N-phenyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28N2O2S/c1-25(19-12-6-3-7-13-19)23(27)20-14-8-9-15-21(20)28-17-22(26)24-16-18-10-4-2-5-11-18/h3,6-9,12-15,18H,2,4-5,10-11,16-17H2,1H3,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
TWGYFSQJRDNLQA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
396.18714931

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
396.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1=CC=CC=C1)C(=O)C2=CC=CC=C2SCC(=O)NCC3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1=CC=CC=C1)C(=O)C2=CC=CC=C2SCC(=O)NCC3CCCCC3

> <PUBCHEM_CACTVS_TPSA>
74.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.18714931

> <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>
15  16  8
15  17  8
16  19  8
17  21  8
19  22  8
20  24  8
20  25  8
21  22  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$