164793
  -OEChem-04262422342D

 27 26  0     1  0  0  0  0  0999 V2000
    6.0010   -0.4050    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    0.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -1.2710    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
    2.5369   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0950    0.0000 C   0  0  1  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
    3.4030   -0.9050    0.0000 C   0  0  0  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
    8.0622    0.4050    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
    8.1316   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.3800    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
    5.8110    0.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2150    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  1  0  0  0  0
  1  5  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 24  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  7 14  2  0  0  0  0
 10  8  1  6  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
164793

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
234

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCCAACCjhgAYACABAAxAIQACQCIAAAAAAAAAAAIGAAAACAAQAAAAAQAABMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/t4-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UQDJGEHQDNVPGU-BYPYZUCNSA-N

> <PUBCHEM_XLOGP3_AA>
-7.8

> <PUBCHEM_EXACT_MASS>
228.05112314

> <PUBCHEM_MOLECULAR_FORMULA>
C5H13N2O6P

> <PUBCHEM_MOLECULAR_WEIGHT>
228.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(COP(=O)(O)OCC(C(=O)O)N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(COP(=O)(O)OC[C@@H](C(=O)O)N)N

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.05112314

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
10  8  6

$$$$