4096
  -OEChem-05211310462D

 15 14  0     1  0  0  0  0  0999 V2000
    2.8660   -0.9330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4330    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.2320    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4096

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
95.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBCMAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEgQQgCAAAAAAAAKCAAAAARAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[amino(methylsulfanyl)phosphoryl]oxymethane

> <PUBCHEM_IUPAC_CAS_NAME>
[amino-(methylthio)phosphoryl]oxymethane

> <PUBCHEM_IUPAC_NAME>
[amino(methylsulfanyl)phosphoryl]oxymethane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[azanyl(methylsulfanyl)phosphoryl]oxymethane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[methoxy-(methylthio)phosphoryl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
NNKVPIKMPCQWCG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.9

> <PUBCHEM_EXACT_MASS>
141.001336

> <PUBCHEM_MOLECULAR_FORMULA>
C2H8NO2PS

> <PUBCHEM_MOLECULAR_WEIGHT>
141.129182

> <PUBCHEM_OPENEYE_CAN_SMILES>
COP(=O)(N)SC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COP(=O)(N)SC

> <PUBCHEM_CACTVS_TPSA>
77.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
141.001336

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  5  3

$$$$