12901
  -OEChem-05062423422D

 31 32  0     0  0  0  0  0  0999 V2000
    6.7619   -0.5606    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.4394    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.5606    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -0.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.3054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958   -2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    0.5174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    0.9160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249   -1.7367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988   -1.1167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5858   -1.5237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3589   -2.3706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058   -2.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12901

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
399

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAJgAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgQAACAADACBmAayAIMAARCIAiFSEACCAAAkAAAIiAEIBMgIIDKAlRGEIQhghiCIiYcdiICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(dimethoxyphosphinothioylsulfanylmethyl)isoindoline-1,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(dimethoxyphosphinothioylthio)methyl]isoindole-1,3-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione

> <PUBCHEM_IUPAC_NAME>
2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(dimethoxythiophosphorylthio)methyl]isoindoline-1,3-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
LMNZTLDVJIUSHT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
316.99453721

> <PUBCHEM_MOLECULAR_FORMULA>
C11H12NO4PS2

> <PUBCHEM_MOLECULAR_WEIGHT>
317.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.99453721

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
14  16  8
15  17  8
16  17  8
9  10  8
9  14  8

$$$$