572
  -OEChem-05122405582D

 21 20  0     0  0  0  0  0  0999 V2000
    3.4030   -0.0465    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.5214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.5214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.9285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.9285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.9285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.9285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    1.3565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.3565    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  2  0  0  0  0
  1  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  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
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
572

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
166

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHggECCAACADJAAYAAAIQABAIQAAAkIAAAAAAAAAgAAAIAAAAAAAAAAAEAAAABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[formyl(hydroxy)amino]propylphosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[formyl(hydroxy)amino]propylphosphonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[formyl(hydroxy)amino]propylphosphonic acid

> <PUBCHEM_IUPAC_NAME>
3-[formyl(hydroxy)amino]propylphosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[methanoyl(oxidanyl)amino]propylphosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[formyl(hydroxy)amino]propylphosphonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
GJXWDTUCERCKIX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.2

> <PUBCHEM_EXACT_MASS>
183.02965942

> <PUBCHEM_MOLECULAR_FORMULA>
C4H10NO5P

> <PUBCHEM_MOLECULAR_WEIGHT>
183.10

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CN(C=O)O)CP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CN(C=O)O)CP(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
98.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
183.02965942

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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

$$$$