5371562
  -OEChem-05102410012D

 28 27  0     0  0  0  0  0  0999 V2000
    3.7320   -0.3660    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  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 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5371562

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
267

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQACAACASBgAYCAALAARCIQCFSEICAAAAAIAAACIAIAEAAAAAAAQAAAAAAEgAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dimethyl [(E)-1-methyl-3-(methylamino)-3-oxo-prop-1-enyl] phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
phosphoric acid dimethyl [(E)-4-(methylamino)-4-oxobut-2-en-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
dimethyl [(<I>E</I>)-4-(methylamino)-4-oxobut-2-en-2-yl] phosphate

> <PUBCHEM_IUPAC_NAME>
dimethyl [(E)-4-(methylamino)-4-oxobut-2-en-2-yl] phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dimethyl [(E)-4-(methylamino)-4-oxidanylidene-but-2-en-2-yl] phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phosphoric acid [(E)-3-keto-1-methyl-3-(methylamino)prop-1-enyl] dimethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+

> <PUBCHEM_IUPAC_INCHIKEY>
KRTSDMXIXPKRQR-AATRIKPKSA-N

> <PUBCHEM_XLOGP3>
-0.2

> <PUBCHEM_EXACT_MASS>
223.06095954

> <PUBCHEM_MOLECULAR_FORMULA>
C7H14NO5P

> <PUBCHEM_MOLECULAR_WEIGHT>
223.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC(=O)NC)OP(=O)(OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\C(=O)NC)/OP(=O)(OC)OC

> <PUBCHEM_CACTVS_TPSA>
73.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
223.06095954

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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

$$$$