3122
  -OEChem-04262400222D

 30 29  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
   10.3312   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0950    0.0000 N   0  0  0  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
    6.8671   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4050    0.0000 C   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
    8.5991   -0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4651    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.8799    0.0000 H   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
    8.0622   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4050    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
    3.2130    1.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    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 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  5 14  1  0  0  0  0
  5 30  1  0  0  0  0
  6 14  2  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3122

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
226

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBiOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHggQCCAACCjJgAQACABAAhAIQACQCIAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAAGYyCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-7-phosphono-heptanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-7-phosphonoheptanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-7-phosphonoheptanoic acid

> <PUBCHEM_IUPAC_NAME>
2-amino-7-phosphonoheptanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-7-phosphono-heptanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-7-phosphono-enanthic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H16NO5P/c8-6(7(9)10)4-2-1-3-5-14(11,12)13/h6H,1-5,8H2,(H,9,10)(H2,11,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
MYDMWESTDPJANS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-3.6

> <PUBCHEM_EXACT_MASS>
225.07660961

> <PUBCHEM_MOLECULAR_FORMULA>
C7H16NO5P

> <PUBCHEM_MOLECULAR_WEIGHT>
225.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCC(C(=O)O)N)CCP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCC(C(=O)O)N)CCP(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
225.07660961

> <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>
13  7  3

$$$$