123874
  -OEChem-05302104202D

 27 26  0     1  0  0  0  0  0999 V2000
    6.0010   -0.4720    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    0.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    0.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -1.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0280    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -0.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110    0.9310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1480    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 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123874

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
176

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCCAACBThgAYAAABAAxAAQAAAAIAAAAAAAAAAAIAAAAADEAAAAAAAQAABEAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminoethyl 2,3-dihydroxypropyl hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
2-aminoethyl 2,3-dihydroxypropyl hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-aminoethyl 2,3-dihydroxypropyl hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
2-aminoethyl 2,3-dihydroxypropyl hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanylethyl 2,3-bis(oxidanyl)propyl hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoethyl glyceryl hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
JZNWSCPGTDBMEW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-5.5

> <PUBCHEM_EXACT_MASS>
215.05587416

> <PUBCHEM_MOLECULAR_FORMULA>
C5H14NO6P

> <PUBCHEM_MOLECULAR_WEIGHT>
215.14

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(COP(=O)(O)OCC(CO)O)N

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
215.05587416

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
9  4  3

$$$$
