46255267
  -OEChem-04242422002D

 51 52  0     1  0  0  0  0  0999 V2000
    7.3347    1.4014    0.0000 S   0  0  3  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
    2.5878    3.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    4.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280    0.4878    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
    8.6080   -0.2542    0.0000 N   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
    8.3292    1.5059    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
    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
    4.1701    2.8104    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
    5.7524    2.1059    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
   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
   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
    2.0000    4.3239    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
    8.5510   -5.3419    0.0000 C   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
    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
    3.3301    3.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4168    3.4813    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
   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
    2.5016    4.6883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    4.8255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    3.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9028    5.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997    4.9775    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  5  2  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 16  1  0  0  0  0
  3 25  1  0  0  0  0
  4 16  1  0  0  0  0
  4 26  1  0  0  0  0
  6 17  2  0  0  0  0
  7 24  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46255267

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
483

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQAAAADAz13geyjpLIFEqoA6VyVETCiCAvYDAImKG/TNgeJrLktTuvOSjk1hH4qYeY/C7OIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,2-dimethoxyethyl)-2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfinyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2,2-dimethoxyethyl)-2-[[2-(4-methoxyphenyl)-5-methyl-4-oxazolyl]methylsulfinyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2,2-dimethoxyethyl)-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(2,2-dimethoxyethyl)-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2,2-dimethoxyethyl)-2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfinyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24N2O6S/c1-12-15(10-27(22)11-16(21)19-9-17(24-3)25-4)20-18(26-12)13-5-7-14(23-2)8-6-13/h5-8,17H,9-11H2,1-4H3,(H,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
RGQLDYFZNFVKET-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
396.13550766

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
396.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CS(=O)CC(=O)NCC(OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CS(=O)CC(=O)NCC(OC)OC

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.13550766

> <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>
1  10  3
11  13  8
18  20  8
18  21  8
2  13  8
2  14  8
20  22  8
21  23  8
22  24  8
23  24  8
8  11  8
8  14  8

$$$$