57863610
  -OEChem-04262420542D

 52 54  0     0  0  0  0  0  0999 V2000
    7.3347    1.4014    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260   -0.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    1.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4170   -4.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    2.9149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6080   -0.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9170    0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3292    1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9170    0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4170   -0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4170   -1.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    4.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5048    1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830   -2.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510   -2.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    5.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830   -3.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510   -3.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4170   -3.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    5.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510   -5.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    2.5386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410    2.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8865    1.7777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1583    2.1019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042    2.4822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5760    2.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377    3.5763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8235    4.3948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050    4.0806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    4.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    2.9484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0064    1.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8692    2.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0032    1.8703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8200   -2.0319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0140   -2.0319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    5.9083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    4.2591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8200   -3.6519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0140   -3.6519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    5.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2410   -4.8050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0140   -5.6519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8610   -5.8789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 22  1  0  0  0  0
 17 38  1  0  0  0  0
 18 23  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  1  0  0  0  0
 20 43  1  0  0  0  0
 21 25  2  0  0  0  0
 21 44  1  0  0  0  0
 22 27  2  0  0  0  0
 22 45  1  0  0  0  0
 23 27  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57863610

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQAAAAADAzF3gayhpMIFEioA6VyVASCiCAvYDAImCG/TNgOJrLktTuPOSjkxhH4qYeY/C7OIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfanyl]-N-methyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-(4-methoxyphenyl)-5-methyl-4-oxazolyl]methylthio]-N-methyl-N-(phenylmethyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzyl-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-<I>N</I>-methylacetamide

> <PUBCHEM_IUPAC_NAME>
N-benzyl-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-methylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-methyl-N-(phenylmethyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-benzyl-2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]methylthio]-N-methyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N2O3S/c1-16-20(23-22(27-16)18-9-11-19(26-3)12-10-18)14-28-15-21(25)24(2)13-17-7-5-4-6-8-17/h4-12H,13-15H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
CJZQYWWCZQZXLS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
396.15076381

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
396.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CSCC(=O)N(C)CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CSCC(=O)N(C)CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.15076381

> <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  20  8
15  21  8
17  22  8
18  23  8
2  13  8
2  14  8
20  24  8
21  25  8
22  27  8
23  27  8
24  26  8
25  26  8
6  14  8
6  8  8
8  13  8
9  17  8
9  18  8

$$$$