57863864
  -OEChem-04262422172D

 46 47  0     0  0  0  0  0  0999 V2000
    7.7414    2.1581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6328    0.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    1.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8238   -4.0852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714    3.6716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0147    0.5026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.1671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3238    1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7360    2.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3238    1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    3.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8238   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1537    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591    2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8238   -1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    4.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    4.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6898   -1.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9577   -1.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6898   -2.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9577   -2.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8238   -3.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    4.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9577   -4.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2932    2.5345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5651    2.8586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0196    3.2953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7477    2.9711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7109    3.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828    3.5631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463    4.6479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8182    4.9721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5445    4.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    5.1516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4117    4.8374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4131    1.8982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2760    2.7643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4099    2.6271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2267   -1.2752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4208   -1.2752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2267   -2.8952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4208   -2.8952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6477   -4.0482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4208   -4.8952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2677   -5.1221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  2  0  0  0  0
  4 23  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 24  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 18  1  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 24  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57863864

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
473

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQAAAAADAzF3gayhpMIFEi4B6VyVASCiCAvYDAImCG/TNgOprLktTuPOSjkxhH4qYeY/C7OIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21N3O3S/c1-13-16(11-25-12-17(22)21(2)10-4-9-19)20-18(24-13)14-5-7-15(23-3)8-6-14/h5-8H,4,10-12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
APNHZQZNZBAZIK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
359.13036271

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
359.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CSCC(=O)N(C)CCC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CSCC(=O)N(C)CCC#N

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.13036271

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  19  8
15  20  8
19  21  8
2  10  8
2  12  8
20  22  8
21  23  8
22  23  8
6  12  8
6  8  8
8  10  8

$$$$