2807623
  -OEChem-05231309382D

 32 33  0     0  0  0  0  0  0999 V2000
    4.6453    1.2740    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485    1.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805   -0.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    2.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3395    0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485    0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2824   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0145   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2824   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0145   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5514   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5623    3.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963    3.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591    2.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455   -2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5514   -2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056    0.5832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853    0.4175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485   -3.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    1.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.1335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4 18  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2807623

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
342

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQEAAAADAyF3gCyhJAQAAipA6RyQgCCAAAkIBAomCEkTNoIJr6okZOAMcBmoBgoyUeYyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
S-acetonyl 5-methyl-3-phenyl-isoxazole-4-carbothioate

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-3-phenyl-4-isoxazolecarbothioic acid S-(2-oxopropyl) ester

> <PUBCHEM_IUPAC_NAME>
S-(2-oxopropyl) 5-methyl-3-phenyl-1,2-oxazole-4-carbothioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
S-(2-oxidanylidenepropyl) 5-methyl-3-phenyl-1,2-oxazole-4-carbothioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methyl-3-phenyl-isoxazole-4-carbothioic acid S-acetonyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13NO3S/c1-9(16)8-19-14(17)12-10(2)18-15-13(12)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FDPHZNIBBZLLGE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
275.061614

> <PUBCHEM_MOLECULAR_FORMULA>
C14H13NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
275.32292

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)SCC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)SCC(=O)C

> <PUBCHEM_CACTVS_TPSA>
85.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
275.061614

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
12  15  8
14  17  8
15  17  8
2  5  8
2  9  8
5  7  8
6  7  8
6  9  8
8  11  8
8  12  8

$$$$