11150150
  -OEChem-05302104292D

 29 29  0     1  0  0  0  0  0999 V2000
    4.5981    2.4535    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660    0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.0361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.3459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.2635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081    3.8565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.8565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  2  0  0  0  0
  7 17  1  0  0  0  0
  7 29  1  0  0  0  0
  9  8  1  6  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11150150

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
309

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQiCAADCzBmAQwDoBAAhCIQiDSCIACAAAgIAAIiIGGCIgKJjKCkROAcAAk0BEImAeYyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-3-(4-hydroxyphenyl)-2-(phosphonoamino)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-3-(4-hydroxyphenyl)-2-(phosphonoamino)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-3-(4-hydroxyphenyl)-2-(phosphonoamino)propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-3-(4-hydroxyphenyl)-2-(phosphonoamino)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-3-(4-hydroxyphenyl)-2-(phosphonoamino)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-3-(4-hydroxyphenyl)-2-(phosphonoamino)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12NO6P/c11-7-3-1-6(2-4-7)5-8(9(12)13)10-17(14,15)16/h1-4,8,11H,5H2,(H,12,13)(H3,10,14,15,16)/t8-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HBOCNGZYIAZFSU-QMMMGPOBSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
261.04022410

> <PUBCHEM_MOLECULAR_FORMULA>
C9H12NO6P

> <PUBCHEM_MOLECULAR_WEIGHT>
261.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CC(C(=O)O)NP(=O)(O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C[C@@H](C(=O)O)NP(=O)(O)O)O

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
261.04022410

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
11  14  8
13  15  8
14  16  8
15  17  8
16  17  8
9  8  6

$$$$
