60473756
  -OEChem-04252410252D

 55 56  0     1  0  0  0  0  0999 V2000
    3.7320   -3.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7942    4.2500    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
    8.0622    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.2500    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
    7.1962    0.7500    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
    8.0622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    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
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    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
    4.5981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.2500    0.0000 C   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
   10.0063    3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    3.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  2  0  0  0  0
  3 21  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 34  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 19  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  2  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  2  0  0  0  0
 22 26  1  0  0  0  0
 22 46  1  0  0  0  0
 23 27  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  2  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60473756

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
483

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQAAAADQjF2ASywYLAAAiIAiVSUACCAAAlChAIiJkIZMgIIDLglZGEIQhglgDoyYcYiACOAAAAQAAEAAAAAACAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isopropylsulfanyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[3-[(2-methyl-1-oxobutyl)amino]phenyl]methyl]-2-(propan-2-ylthio)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[3-(2-methylbutanoylamino)phenyl]methyl]-2-propan-2-ylsulfanylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[[3-(2-methylbutanoylamino)phenyl]methyl]-2-propan-2-ylsulfanylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[3-(2-methylbutanoylamino)phenyl]methyl]-2-propan-2-ylsulfanyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(isopropylthio)-N-[3-(2-methylbutanoylamino)benzyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N2O2S/c1-5-16(4)21(25)24-18-10-8-9-17(13-18)14-23-22(26)19-11-6-7-12-20(19)27-15(2)3/h6-13,15-16H,5,14H2,1-4H3,(H,23,26)(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
YKFRZDKZKGMZDS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
384.18714931

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
384.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(=O)NC1=CC=CC(=C1)CNC(=O)C2=CC=CC=C2SC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)C(=O)NC1=CC=CC(=C1)CNC(=O)C2=CC=CC=C2SC(C)C

> <PUBCHEM_CACTVS_TPSA>
83.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.18714931

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  14  8
10  15  8
11  14  8
11  16  8
15  19  8
16  19  8
17  20  8
17  22  8
20  23  8
22  26  8
23  27  8
26  27  8
6  9  3

$$$$