17531
  -OEChem-05112403322D

 37 38  0     0  0  0  0  0  0999 V2000
    7.2641    0.2990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6301    1.6651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7990    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6301   -0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6301   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    1.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    1.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.4537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.8556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637    0.3241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607    0.3241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6552   -0.5345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6552   -1.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.0338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382    0.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0932   -2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9401   -2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1671   -1.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  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 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  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 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 20  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 21  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17531

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
440

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAJgAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgQIACAADAihmAaywIIAARCKAiVSUACCAAAkAgAaiAEIZMgIIDqA1ZGEIYhgggAIyccYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RQVGAIADHNPSME-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.4

> <PUBCHEM_EXACT_MASS>
345.03707073

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16N3O3PS2

> <PUBCHEM_MOLECULAR_WEIGHT>
345.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOP(=S)(OCC)SCN1C(=O)C2=CC=CC=C2N=N1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOP(=S)(OCC)SCN1C(=O)C2=CC=CC=C2N=N1

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.03707073

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
11  12  8
11  13  8
11  14  8
13  15  8
14  18  8
15  19  8
18  19  8
7  12  8
7  8  8
8  9  8
9  13  8

$$$$