24798682
  -OEChem-02191314402D

 39 38  0     1  0  0  0  0  0999 V2000
    6.3301   -0.8770    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -1.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -0.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -1.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8770    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.3770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0622   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.8519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.8519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    0.5260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    0.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -2.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.4020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.4020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.3519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.3519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    1.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    0.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1401    0.5260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2430    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  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
 15  4  1  1  0  0  0
  4 18  1  0  0  0  0
  5 37  1  0  0  0  0
  7 17  1  0  0  0  0
  7 38  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 39  1  0  0  0  0
M  CHG  1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
24798682

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
291

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACCAACBThgAcCCAMABxAIQAAAiIAAAAAAAAAAAAAIAAADEAAAAAAAQAABAAATAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(2R)-2-formyloxy-3-hydroxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(2R)-2-formyloxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylammonium

> <PUBCHEM_IUPAC_NAME>
2-[[(2R)-2-formyloxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(2R)-2-methanoyloxy-3-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(2R)-2-formyloxy-3-hydroxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H20NO7P/c1-10(2,3)4-5-16-18(13,14)17-7-9(6-11)15-8-12/h8-9,11H,4-7H2,1-3H3/p+1/t9-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WOBXACRJIURDTO-SECBINFHSA-O

> <PUBCHEM_XLOGP3_AA>
-1.7

> <PUBCHEM_EXACT_MASS>
286.105564

> <PUBCHEM_MOLECULAR_FORMULA>
C9H21NO7P+

> <PUBCHEM_MOLECULAR_WEIGHT>
286.239302

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+](C)(C)CCOP(=O)(O)OCC(CO)OC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+](C)(C)CCOP(=O)(O)OC[C@@H](CO)OC=O

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.105564

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
15  4  5

$$$$
