21145124
  -OEChem-05261322552D

 14 13  0     1  0  0  0  0  0999 V2000
    2.8660   -0.4720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9720    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3660    0.3940    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0280    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3380    0.0000 H   0  0  0  0  0  0  0  0  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
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  CHG  2   3  -1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
21145124

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
97.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHggQCCAAAADpgAYAAABAAhAAQAAAAIAAAAAAAAAAAIAAAAACEAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-1-phosphonato-ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-1-phosphonatoethanol

> <PUBCHEM_IUPAC_NAME>
2-amino-1-phosphonatoethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-1-phosphonato-ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-1-phosphonato-ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H8NO4P/c3-1-2(4)8(5,6)7/h2,4H,1,3H2,(H2,5,6,7)/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
RTTXIBKRJFIBBG-UHFFFAOYSA-L

> <PUBCHEM_XLOGP3_AA>
-5.5

> <PUBCHEM_EXACT_MASS>
139.003444

> <PUBCHEM_MOLECULAR_FORMULA>
C2H6NO4P-2

> <PUBCHEM_MOLECULAR_WEIGHT>
139.047102

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(O)P(=O)([O-])[O-])N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(O)P(=O)([O-])[O-])N

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
139.003444

> <PUBCHEM_TOTAL_CHARGE>
-2

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  2  3

$$$$