10130754
 Wcorina  10100417203D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 25 24  0     1  0  0  0  0  0999 V2000
   -0.0198    1.6058    0.0109 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907    2.1630   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958    2.4483    0.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356    2.0960   -1.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975    3.5108   -0.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2674    1.1224    4.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3662    2.0217    5.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421    1.7692    1.4612 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.8730    2.1937    1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643    1.9222    2.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955    1.3815    2.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838    2.6400    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0083    1.5321    4.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091    0.7280    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992    1.7606    2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104    3.2807    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744    1.3625    3.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779    2.9760    3.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853    1.9412    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3819    0.3276    2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564   -0.3954    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052    1.8889   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8283    3.0315   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6171    1.2397    5.3136 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  5  2  0  0  0  0
  1 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  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 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10130754

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
267

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGggACCAADQCIgAAACAAAAhAIQACQCIAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAACIJgAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(phosphonomethyl)pentanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(phosphonomethyl)pentanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-(phosphonomethyl)pentanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(phosphonomethyl)pentanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(phosphonomethyl)glutaric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H11O7P/c7-5(8)2-1-4(6(9)10)3-14(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
ISEYJGQFXSTPMQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.2

> <PUBCHEM_EXACT_MASS>
226.024239

> <PUBCHEM_MOLECULAR_FORMULA>
C6H11O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
226.121102

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

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

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.024239

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  10  3

$$$$