70476380
  -OEChem-04162405082D

 23 22  0     0  0  0  0  0  0999 V2000
    5.6720    2.8565    0.0000 K   0  4  0  0  0  0  0  0  0  0  0  0
    2.7690    3.9440    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.8100    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    5.6760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0790    6.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    5.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
M  RAD  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
70476380

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
187

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjIAJAQAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQiAAACAyBkAAwxoBAAgCAACRCQACCAAAgIgAIiAAGbIgIJiKCkZOAcABk0BEI2AewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H10N3OPS.K/c7-11(8,12)9-5-1-3-6(10)4-2-5;/h1-4,10H,(H5,7,8,9,12);

> <PUBCHEM_IUPAC_INCHIKEY>
XAGZCHDBGSFQNO-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
241.99192661

> <PUBCHEM_MOLECULAR_FORMULA>
C6H10KN3OPS

> <PUBCHEM_MOLECULAR_WEIGHT>
242.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1NP(=S)(N)N)O.[K]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1NP(=S)(N)N)O.[K]

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
241.99192661

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  13  8
8  10  8
8  9  8
9  11  8

$$$$