60386709
  -OEChem-05132415502D

 56 58  0     0  0  0  0  0  0999 V2000
    7.1962   -1.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 N   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
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    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
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    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
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 C   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
    8.0622   -2.7500    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
    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.2500    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
    9.7942    1.2500    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    2.7500    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    3.2500    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
   11.5263    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.0600    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
    8.3913    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
    8.3913    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163    3.7869    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 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 19  1  0  0  0  0
  5 22  1  0  0  0  0
  5 49  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  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
 12 42  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  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 18 21  1  0  0  0  0
 18 46  1  0  0  0  0
 20 21  2  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  2  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  2  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60386709

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABQAAAHgQQAAAADCjF2ASywYPAAAiIAiVSUACCAAAlChAIiBkIZMgIIDLglZGEIQhglgDoyYcYiACOAAAAQAAEAAAAAACAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[cyclohexyl(methyl)amino]-2-oxo-ethyl]sulfanyl-N-(m-tolyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]thio]-N-(3-methylphenyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-<I>N</I>-(3-methylphenyl)benzamide

> <PUBCHEM_IUPAC_NAME>
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[cyclohexyl(methyl)amino]-2-oxidanylidene-ethyl]sulfanyl-N-(3-methylphenyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-[cyclohexyl(methyl)amino]-2-keto-ethyl]thio]-N-(m-tolyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28N2O2S/c1-17-9-8-10-18(15-17)24-23(27)20-13-6-7-14-21(20)28-16-22(26)25(2)19-11-4-3-5-12-19/h6-10,13-15,19H,3-5,11-12,16H2,1-2H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
KNWBTHLHMDUDSO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
396.18714931

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
396.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)NC(=O)C2=CC=CC=C2SCC(=O)N(C)C3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)NC(=O)C2=CC=CC=C2SCC(=O)N(C)C3CCCCC3

> <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  18  8
17  20  8
18  21  8
20  21  8
22  23  8
22  25  8
23  24  8
24  26  8
25  27  8
26  27  8

$$$$