30684
  -OEChem-05042422362D

 25 25  0     0  0  0  0  0  0999 V2000
    3.0000    2.6560    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6560    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483   -0.0170    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142   -0.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824    0.2418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    0.9489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966   -1.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213    0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   -2.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872    0.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585   -1.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522   -1.1822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833    0.9932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.6560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389   -2.4955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4773   -3.2549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -2.8165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268   -0.4264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6861    0.0120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2477    0.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
30684

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
230

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAJgAAAAAAAAAAAAAABIAAAAAAAAAAAAAAAAAAAAAAAAHgQAgCAAAACggAKCAAAAARggQAAAAIAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-diethoxyphosphoryl-1,3-dithietan-2-imine

> <PUBCHEM_IUPAC_CAS_NAME>
N-diethoxyphosphoryl-1,3-dithietan-2-imine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-diethoxyphosphoryl-1,3-dithietan-2-imine

> <PUBCHEM_IUPAC_NAME>
N-diethoxyphosphoryl-1,3-dithietan-2-imine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-diethoxyphosphoryl-1,3-dithietan-2-imine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
diethoxyphosphoryl(1,3-dithietan-2-ylidene)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12NO3PS2/c1-3-9-11(8,10-4-2)7-6-12-5-13-6/h3-5H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RHJOIOVESMTJEK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.7

> <PUBCHEM_EXACT_MASS>
240.99962259

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12NO3PS2

> <PUBCHEM_MOLECULAR_WEIGHT>
241.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOP(=O)(N=C1SCS1)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOP(=O)(N=C1SCS1)OCC

> <PUBCHEM_CACTVS_TPSA>
98.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.99962259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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

$$$$