266
  -OEChem-04262417552D

 19 18  0     0  0  0  0  0  0999 V2000
    3.4030   -0.2015    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.7735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.7735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -0.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    0.8355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    1.2015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
266

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
159

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACACAgAACCAAAARAIQACQCIAAAAAAAAAAAAEAAAAAABAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
phosphono butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
butanoic acid phosphono ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
phosphono butanoate

> <PUBCHEM_IUPAC_NAME>
phosphono butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phosphono butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butyric acid phosphono ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)

> <PUBCHEM_IUPAC_INCHIKEY>
JSHMCUNOMIZJDJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.7

> <PUBCHEM_EXACT_MASS>
168.01876038

> <PUBCHEM_MOLECULAR_FORMULA>
C4H9O5P

> <PUBCHEM_MOLECULAR_WEIGHT>
168.08

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

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

> <PUBCHEM_CACTVS_TPSA>
83.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.01876038

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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

$$$$