546
  -OEChem-08210912442D

 13 12  0     0  0  0  0  0  0999 V2000
    3.4030   -0.2015    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.7735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.7735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    1.2015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.0115    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  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
546

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
133

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGggACCAAAACIgAAACAAAAhAIQACQCIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phosphonoacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-phosphonoacetic acid

> <PUBCHEM_IUPAC_NAME>
2-phosphonoacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phosphonoethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phosphonoacetic acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)

> <PUBCHEM_NIST_INCHIKEY>
XUYJLQHKOGNDPB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2

> <PUBCHEM_EXACT_MASS>
139.98746

> <PUBCHEM_MOLECULAR_FORMULA>
C2H5O5P

> <PUBCHEM_MOLECULAR_WEIGHT>
140.031861

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

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

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
139.98746

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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_SUBSTANCE_ID>
838603

> <PUBCHEM_SUBSTANCE_VERSION>
10

> <PUBCHEM_EXT_DATASOURCE_NAME>
MMDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
19150.7

> <PUBCHEM_MMDB_MOLECULE_NAME>
PAE

> <PUBCHEM_SUBSTANCE_COMMENT>
PDB Accession Code 1EW8
Alkaline Phosphatase (E.C. 3.1.3.1) Complex With Phosphonoacetic Acid
Hydrolase
Alkaline Phosphatase (E.C. 3.1.3.1) Complex With Phosphonoacetic Acid Enzyme-Inhibitor Complex Mol_id: 1; Molecule: Alkaline Phosphatase; Chain: A, B; Ec: 3.1.3.1; Engineered: Yes

> <PUBCHEM_SUBSTANCE_SYNONYM>
PAE

> <PUBCHEM_XREF_EXT_ID>
19150.7

> <PUBCHEM_NCBI_MMDB_ID>
19150

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ncbi.nlm.nih.gov/Structure/MMDB/mmdb.shtml

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ncbi.nlm.nih.gov/Structure/mmdb/mmdbsrv.cgi?uid=19150

> <PUBCHEM_CID_ASSOCIATIONS>
546  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$