179394
  -OEChem-05102418192D

 21 20  0     1  0  0  0  0  0999 V2000
    3.4030   -0.4050    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    0.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.2150    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 19  1  0  0  0  0
  3 20  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  2  0  0  0  0
 10  7  1  6  0  0  0
  7 17  1  0  0  0  0
  7 18  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 11  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
179394

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
187

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHggQCCAACCjJgAQACABAAhAIQACQCIAAAAAAAAAAAIGAAAACABAAAAAAQAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-4-phosphono-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-4-phosphonobutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-4-phosphonobutanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-4-phosphonobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-4-phosphono-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-4-phosphono-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H10NO5P/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DDOQBQRIEWHWBT-VKHMYHEASA-N

> <PUBCHEM_XLOGP3>
-5.5

> <PUBCHEM_EXACT_MASS>
183.02965942

> <PUBCHEM_MOLECULAR_FORMULA>
C4H10NO5P

> <PUBCHEM_MOLECULAR_WEIGHT>
183.10

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CP(=O)(O)O)[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
183.02965942

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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

> <PUBCHEM_BONDANNOTATIONS>
10  7  6

$$$$