29307
  -OEChem-04262400592D

 36 37  0     0  0  0  0  0  0999 V2000
    2.6335    1.4059    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    1.8126    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1403    2.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606    2.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -0.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.0901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281    3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2696    1.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214    4.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832    2.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -1.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1588    3.0892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421    3.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8236    1.2009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6163    1.1176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8878    4.7009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0692    5.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550    4.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4354    1.4719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    2.2905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310    2.6047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 21  1  0  0  0  0
 12 18  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 19  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29307

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
328

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAJAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAEACAADAShmgIyhJAQARCpAqByQgCCAAAkIgAomCE2bNoIJz6AlZKAMcBn4B0IyceYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diethoxy-(5-phenylisoxazol-3-yl)oxy-thioxo-lambda5-phosphane

> <PUBCHEM_IUPAC_CAS_NAME>
diethoxy-[(5-phenyl-3-isoxazolyl)oxy]-sulfanylidenephosphorane

> <PUBCHEM_IUPAC_NAME_MARKUP>
diethoxy-[(5-phenyl-1,2-oxazol-3-yl)oxy]-sulfanylidene-&lambda;<SUP>5</SUP>-phosphane

> <PUBCHEM_IUPAC_NAME>
diethoxy-[(5-phenyl-1,2-oxazol-3-yl)oxy]-sulfanylidene-lambda5-phosphane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diethoxy-[(5-phenyl-1,2-oxazol-3-yl)oxy]-sulfanylidene-lambda5-phosphane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
diethoxy-(5-phenylisoxazol-3-yl)oxy-thioxo-phosphorane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
SDMSCIWHRZJSRN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
313.05376616

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16NO4PS

> <PUBCHEM_MOLECULAR_WEIGHT>
313.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOP(=S)(OCC)OC1=NOC(=C1)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOP(=S)(OCC)OC1=NOC(=C1)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
85.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.05376616

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
10  11  8
14  16  8
15  17  8
16  20  8
17  20  8
6  7  8
6  8  8
7  10  8
8  11  8
9  14  8
9  15  8

$$$$