4794
  -OEChem-05231317172D

 23 22  0     1  0  0  0  0  0999 V2000
    3.4030    0.4050    0.0000 P   0  0  3  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
    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
    4.2690   -0.0950    0.0000 C   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
    6.0010   -0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9030   -0.4610    0.0000 C   0  0  0  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
    3.8705   -0.5699    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
    5.5335    0.8799    0.0000 H   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
    6.7372   -0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930   -0.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -0.7710    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
    6.5380   -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
    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  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4794

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
193

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHggQCCAACCjJgAQCCABAAjAIQACQCIAAAAAAAAAAAIGAAAACABAAAAAAQAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid

> <PUBCHEM_IUPAC_NAME>
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-4-[methyl(oxidanyl)phosphoryl]butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-4-[hydroxy(methyl)phosphoryl]butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
IAJOBQBIJHVGMQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-5

> <PUBCHEM_EXACT_MASS>
181.050394

> <PUBCHEM_MOLECULAR_FORMULA>
C5H12NO4P

> <PUBCHEM_MOLECULAR_WEIGHT>
181.126842

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CP(=O)(CCC(C(=O)O)N)O

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
181.050394

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
9  16  3

$$$$