7881
 OpenBabel05082101102D

 32 31  0  0  0  0  0  0  0  0999 V2000
    6.3301   -0.2685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    0.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.2434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.2434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703   -0.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    0.7685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1401    1.1345    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  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7881

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
146

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACACggAICAAAAARAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
dibutyl hydrogen phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
dibutyl hydrogen phosphate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
dibutyl hydrogen phosphate

>  <PUBCHEM_IUPAC_NAME>
dibutyl hydrogen phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dibutyl hydrogen phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dibutyl hydrogen phosphate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10)

>  <PUBCHEM_IUPAC_INCHIKEY>
JYFHYPJRHGVZDY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.5

>  <PUBCHEM_EXACT_MASS>
210.102096

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H19O4P

>  <PUBCHEM_MOLECULAR_WEIGHT>
210.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOP(=O)(O)OCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOP(=O)(O)OCCCC

>  <PUBCHEM_CACTVS_TPSA>
55.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.102096

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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

$$$$
