50898058
  -OEChem-04232403142D

 45 46  0     0  0  0  0  0  0999 V2000
    5.1646    2.6581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0559    1.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469   -3.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    2.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4379    1.0026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    4.1716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469    1.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7469    1.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469    0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591    2.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809   -1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1130   -1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3347    2.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469   -2.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809   -2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1130   -2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    5.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809   -4.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809   -5.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7164    3.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9882    3.3586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8440   -0.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6499   -0.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1341    3.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059    4.0631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8363    2.3982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6991    3.2643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8331    3.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8440   -2.3952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6499   -2.3952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    4.6837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    4.0023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    3.4505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677    4.8330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    5.6516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349    5.3374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688   -3.5026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7703   -4.1928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7609   -5.0852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809   -5.7052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0009   -5.0852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 18  2  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 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 23  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50898058

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
373

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQAAAAADAyl3gayhpMIFEioA6VyVASCiCAvYDAImCG/TNgOJrLktTuPOSjkxhH4qYeY/C7OIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[2-(4-ethoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfanyl]-N,N-dimethyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-(4-ethoxyphenyl)-5-methyl-4-oxazolyl]methylthio]-N,N-dimethylacetamide

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

> <PUBCHEM_IUPAC_NAME>
2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N,N-dimethylacetamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N,N-dimethyl-2-[(5-methyl-2-p-phenetyl-oxazol-4-yl)methylthio]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22N2O3S/c1-5-21-14-8-6-13(7-9-14)17-18-15(12(2)22-17)10-23-11-16(20)19(3)4/h6-9H,5,10-11H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
HCSLOQITHKIYKK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
334.13511374

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=O)N(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=O)N(C)C

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.13511374

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
11  12  8
11  13  8
12  17  8
13  18  8
16  17  8
16  18  8
2  8  8
2  9  8
5  7  8
5  9  8
7  8  8

$$$$