39981
  -OEChem-10101305022D

 26 25  0     1  0  0  0  0  0999 V2000
    7.7331    0.6550    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    1.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331   -0.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231    2.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1550    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  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  1  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

$$$$