13709
  -OEChem-04252401172D

 27 27  0     0  0  0  0  0  0999 V2000
    3.5000   -1.1307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    1.9081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.1307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.1307    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782    2.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1261    0.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    0.3693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570    0.9571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781   -1.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766   -0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240   -3.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970   -3.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -4.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.9547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514    3.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372    4.1971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186    3.8829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13709

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
343

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOAJgAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAFgQIACAAAAAAAAaCAAIABRgoAAAAEAAQAABAAAACAAAIAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(dimethoxyphosphinothioylsulfanylmethyl)-5-methoxy-1,3,4-thiadiazol-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(dimethoxyphosphinothioylthio)methyl]-5-methoxy-1,3,4-thiadiazol-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(dimethoxyphosphinothioylsulfanylmethyl)-5-methoxy-1,3,4-thiadiazol-2-one

> <PUBCHEM_IUPAC_NAME>
3-(dimethoxyphosphinothioylsulfanylmethyl)-5-methoxy-1,3,4-thiadiazol-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(dimethoxyphosphinothioylsulfanylmethyl)-5-methoxy-1,3,4-thiadiazol-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(dimethoxythiophosphorylthio)methyl]-5-methoxy-1,3,4-thiadiazol-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
MEBQXILRKZHVCX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
301.96185735

> <PUBCHEM_MOLECULAR_FORMULA>
C6H11N2O4PS3

> <PUBCHEM_MOLECULAR_WEIGHT>
302.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=NN(C(=O)S1)CSP(=S)(OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=NN(C(=O)S1)CSP(=S)(OC)OC

> <PUBCHEM_CACTVS_TPSA>
143

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
301.96185735

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  13  8
2  12  8
2  13  8
9  10  8
9  12  8

$$$$