39981
 Wcorina  10100417233D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 26 25  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
   -2.6347    0.6437    1.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1937    1.1411   -0.5580 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
   -4.0809    1.4800   -1.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0489    5.1641    2.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5875    3.5553    3.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645    2.6595    1.0835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712    2.2531    1.0360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5637    3.4849    1.2002 C   0  0  0  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
   -2.3201    1.7756    1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9600    1.5965   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3641    4.0704    2.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731    1.5480    1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003    4.2274    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6075    3.1963    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128    3.5647    0.8425 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
    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
   -6.3306    0.7274   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8872    5.5031    3.8349 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  6  2  0  0  0  0
  1 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  1  0  0  0  0
  5 25  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  0  0  0  0
  9 16  2  0  0  0  0
 11 10  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39981

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
346

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiPAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHggQCCAACCjJgAQACALAAhAIQAGQGIAAAAAAAAAAAIGIAAACABgAACAEQAAGFgCQAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[(2-phosphonoacetyl)amino]butanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[(1-oxo-2-phosphonoethyl)amino]butanedioic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[(2-phosphonoacetyl)amino]butanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-(2-phosphonoethanoylamino)butanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[(2-phosphonoacetyl)amino]succinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)/t3-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZZKNRXZVGOYGJT-VKHMYHEASA-N

> <PUBCHEM_XLOGP3_AA>
-3.1

> <PUBCHEM_EXACT_MASS>
255.014403

> <PUBCHEM_MOLECULAR_FORMULA>
C6H10NO8P

> <PUBCHEM_MOLECULAR_WEIGHT>
255.119262

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

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

> <PUBCHEM_CACTVS_TPSA>
161

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
255.014403

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  10  5

$$$$