5307918
  -OEChem-05092412172D

 35 36  0     0  0  0  0  0  0999 V2000
    2.8660   -2.2852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.7536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    0.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    2.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830    3.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623    2.9094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    2.1167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2971    3.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2137    3.9222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    0.6110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969    4.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308    4.7868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937    3.9208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3 13  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5307918

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
301

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQUAAAACAyB1gCyxZLQAAipAaVyUgCCAAAnKhAomD22bNoIZjrglZOUMYhmlBjIycc/iACAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-methylsulfanylphenyl)-5-propyl-isoxazole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(methylthio)phenyl]-5-propyl-3-isoxazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-methylsulfanylphenyl)-5-propyl-1,2-oxazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(2-methylsulfanylphenyl)-5-propyl-1,2-oxazole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-methylsulfanylphenyl)-5-propyl-1,2-oxazole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(methylthio)phenyl]-5-propyl-isoxazole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16N2O2S/c1-3-6-10-9-12(16-18-10)14(17)15-11-7-4-5-8-13(11)19-2/h4-5,7-9H,3,6H2,1-2H3,(H,15,17)

> <PUBCHEM_IUPAC_INCHIKEY>
WUNROTRAZZYREW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
276.09324893

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
276.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=CC(=NO1)C(=O)NC2=CC=CC=C2SC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=CC(=NO1)C(=O)NC2=CC=CC=C2SC

> <PUBCHEM_CACTVS_TPSA>
80.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.09324893

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
12  14  8
12  15  8
14  16  8
15  17  8
16  18  8
17  18  8
2  5  8
2  8  8
5  10  8
8  9  8
9  10  8

$$$$