3857
  -OEChem-03131213522D

 18 17  0     1  0  0  0  0  0999 V2000
    3.4030   -0.0950    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711   -0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    1.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    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  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3857

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
174

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBCOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHggQCCAACCjJgAQACABAAhAIQACQCIAAAAAAAAAAAIGAAAACAAAAAAAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-phosphono-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-phosphonopropanoic acid

> <PUBCHEM_IUPAC_NAME>
2-amino-3-phosphonopropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-phosphono-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-phosphono-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
LBTABPSJONFLPO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-5.2

> <PUBCHEM_EXACT_MASS>
169.014009

> <PUBCHEM_MOLECULAR_FORMULA>
C3H8NO5P

> <PUBCHEM_MOLECULAR_WEIGHT>
169.073081

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(=O)O)N)P(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
169.014009

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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  13  3

$$$$

