448673
  -OEChem-04202410192D

 28 27  0     1  0  0  0  0  0999 V2000
    7.1962   -0.2685    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282   -0.2685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    0.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4282    0.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.2434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.2434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.2434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.2434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0062    1.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.4585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1182    1.1345    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  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 13  1  0  0  0  0
  5 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  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
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
448673

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
247

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACACggAICAAAAARAAQAAAAIAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
pentyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
pentyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
pentyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
pentyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pentyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
amyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H14O7P2/c1-2-3-4-5-11-14(9,10)12-13(6,7)8/h2-5H2,1H3,(H,9,10)(H2,6,7,8)

> <PUBCHEM_IUPAC_INCHIKEY>
VFFCVKZHJFIUBM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.9

> <PUBCHEM_EXACT_MASS>
248.02147678

> <PUBCHEM_MOLECULAR_FORMULA>
C5H14O7P2

> <PUBCHEM_MOLECULAR_WEIGHT>
248.11

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCOP(=O)(O)OP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCOP(=O)(O)OP(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.02147678

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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

$$$$