60411153
  -OEChem-04182411472D

 58 60  0     0  0  0  0  0  0999 V2000
    7.1962    1.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    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    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    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    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    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
    8.0622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.7500    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
    8.0622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    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
    8.9282   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  2  0  0  0  0
  3 20  2  0  0  0  0
  4 29  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  6 51  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  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 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  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 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 47  1  0  0  0  0
 19 22  1  0  0  0  0
 19 48  1  0  0  0  0
 21 22  2  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  2  0  0  0  0
 24 52  1  0  0  0  0
 25 27  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  2  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60411153

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
605

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABQAAAHgQQAAAADCzF2ASywYPAAAiIAqVSUACCAAAlChAIiBkIZMgIIDLglZGEIQhglgDoyYcciICOAAAAQAAEAAAAAACAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-acetylphenyl)-2-[2-[cyclohexyl(methyl)amino]-2-oxo-ethyl]sulfanyl-benzamide

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-acetylphenyl)-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-(3-acetylphenyl)-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-acetylphenyl)-2-[[2-[cyclohexyl(methyl)amino]-2-keto-ethyl]thio]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28N2O3S/c1-17(27)18-9-8-10-19(15-18)25-24(29)21-13-6-7-14-22(21)30-16-23(28)26(2)20-11-4-3-5-12-20/h6-10,13-15,20H,3-5,11-12,16H2,1-2H3,(H,25,29)

> <PUBCHEM_IUPAC_INCHIKEY>
WQNONPNXPFMPII-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
424.18206393

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
424.6

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

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

> <PUBCHEM_CACTVS_TPSA>
91.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.18206393

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
16  17  8
16  18  8
17  19  8
18  21  8
19  22  8
21  22  8
23  24  8
23  26  8
24  25  8
25  27  8
26  28  8
27  28  8

$$$$