17345
 OpenBabel05082101102D

 26 25  0  0  0  0  0  0  0  0999 V2000
    4.5981    0.1340    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.2320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3660    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 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
 14 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17345

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
252

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQAACAAAACFwAaCAAMAARAIAAEQkAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAABiAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-dimethoxyphosphinothioylsulfanyl-N-formyl-N-methyl-acetamide

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(dimethoxyphosphinothioylthio)-N-formyl-N-methylacetamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-dimethoxyphosphinothioylsulfanyl-<I>N</I>-formyl-<I>N</I>-methylacetamide

>  <PUBCHEM_IUPAC_NAME>
2-dimethoxyphosphinothioylsulfanyl-N-formyl-N-methylacetamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-dimethoxyphosphinothioylsulfanyl-N-methanoyl-N-methyl-ethanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(dimethoxythiophosphorylthio)-N-formyl-N-methyl-acetamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12NO4PS2/c1-7(5-8)6(9)4-14-12(13,10-2)11-3/h5H,4H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
AIKKULXCBHRFOS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.5

>  <PUBCHEM_EXACT_MASS>
256.994537

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12NO4PS2

>  <PUBCHEM_MOLECULAR_WEIGHT>
257.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C=O)C(=O)CSP(=S)(OC)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C=O)C(=O)CSP(=S)(OC)OC

>  <PUBCHEM_CACTVS_TPSA>
113

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
256.994537

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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

$$$$
