439436
  -OEChem-05132420212D

 19 18  0     0  0  0  0  0  0999 V2000
    3.4030   -0.2685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -0.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    0.7685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    1.1345    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 18  1  0  0  0  0
  4 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439436

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
110

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBCOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCCAAAADhgAYCAALAARAAQAAAAIAAAAAAAAAAAIAIAAACAAAAAAAAAAAAEAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(methylamino)ethyl dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(methylamino)ethyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(methylamino)ethyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
2-(methylamino)ethyl dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(methylamino)ethyl dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(methylamino)ethyl dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
HZDCAHRLLXEQFY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-4.3

> <PUBCHEM_EXACT_MASS>
155.03474480

> <PUBCHEM_MOLECULAR_FORMULA>
C3H10NO4P

> <PUBCHEM_MOLECULAR_WEIGHT>
155.09

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNCCOP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNCCOP(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
78.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
155.03474480

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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

$$$$