2268
 OpenBabel05082101102D

 31 32  0  0  0  0  0  0  0  0999 V2000
    7.2641    0.0173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6301    1.3834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5173    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6301   -0.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    0.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    0.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522   -0.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    1.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -0.9047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201   -1.7517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.5247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  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 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 13 15  2  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>
2268

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
413

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAJgAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgQIACAADAiBmAaywIIAARCKAiVSUACCAAAkAgAaiAEIZMgIIDqA1ZGEIYhgggAIyccYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one

>  <PUBCHEM_IUPAC_NAME>
3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
CJJOSEISRRTUQB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.8

>  <PUBCHEM_EXACT_MASS>
317.005771

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H12N3O3PS2

>  <PUBCHEM_MOLECULAR_WEIGHT>
317.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1

>  <PUBCHEM_CACTVS_TPSA>
121

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.005771

>  <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  12  8
10  13  8
10  14  8
13  15  8
14  16  8
15  17  8
16  17  8
7  12  8
7  8  8
8  9  8
9  13  8

$$$$
