775085
  -OEChem-05241305402D

 43 44  0     0  0  0  0  0  0999 V2000
    6.3301    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -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
    4.5981   -2.2500    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
    7.1962    2.2500    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
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    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
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.7500    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   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 18  2  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 19  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
775085

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
329

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQAAAADATF2AayBoLABAiIAiFSEACCCAAgIBAIiIAODIgMJiKksRuEMChm1hGoqAeQwCAOQAAAAAAIAACAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2-methoxyphenyl)methyl]-2-(p-tolylmethylsulfanyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2-methoxyphenyl)methyl]-2-[(4-methylphenyl)methylthio]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[(2-methoxyphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2-methoxyphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(4-methylbenzyl)thio]-N-o-anisyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21NO2S/c1-14-7-9-15(10-8-14)12-22-13-18(20)19-11-16-5-3-4-6-17(16)21-2/h3-10H,11-13H2,1-2H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
KEKOAFKWIYAQJI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
315.1293

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
315.42984

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CSCC(=O)NCC2=CC=CC=C2OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CSCC(=O)NCC2=CC=CC=C2OC

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
315.1293

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  19  8
12  16  8
12  17  8
13  16  8
14  17  8
18  20  8
19  20  8
6  11  8
6  9  8
7  13  8
7  14  8
9  18  8

$$$$