42626418
  -OEChem-04252408462D

 32 31  0     1  0  0  0  0  0999 V2000
    8.0622    0.0000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8722    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6200    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  1  0  0  0  0
  1  7  2  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
 12  4  1  6  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 30  1  0  0  0  0
  8 17  1  0  0  0  0
  8 31  1  0  0  0  0
  9 17  2  0  0  0  0
 10 18  2  0  0  0  0
 14 11  1  6  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  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
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42626418

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
322

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiPAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCCAACDzhgAcACABABxAIQACQiIAAAAAAAAAAAIGAAAADEAQAAAAAQAABMAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-[[(2R)-3-formyloxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-3-[[(2<I>R</I>)-3-formyloxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-[[(2R)-3-formyloxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14NO9P/c8-6(7(11)12)3-17-18(13,14)16-2-5(10)1-15-4-9/h4-6,10H,1-3,8H2,(H,11,12)(H,13,14)/t5-,6+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JCSKUDUYGBYVAF-RITPCOANSA-N

> <PUBCHEM_XLOGP3_AA>
-5.3

> <PUBCHEM_EXACT_MASS>
287.04061802

> <PUBCHEM_MOLECULAR_FORMULA>
C7H14NO9P

> <PUBCHEM_MOLECULAR_WEIGHT>
287.16

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

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

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
287.04061802

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
14  11  6
12  4  6

$$$$