31357
  -OEChem-09151010582D

 44 43  0     0  0  0  0  0  0999 V2000
    6.3301   -1.7320    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.7070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.7070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.7571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.7571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051   -0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051    0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.2571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.2571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -2.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -2.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -2.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -2.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.2571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.2571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051    1.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051    2.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703   -1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932    2.2881    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  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31357

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
175

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAACAACACggAICAAAAARAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tributyl phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
phosphoric acid tributyl ester

> <PUBCHEM_IUPAC_NAME>
tributyl phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tributyl phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phosphoric acid tributyl ester

> <PUBCHEM_NIST_INCHI>
InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3

> <PUBCHEM_NIST_INCHIKEY>
STCOOQWBFONSKY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
266.164696

> <PUBCHEM_MOLECULAR_FORMULA>
C12H27O4P

> <PUBCHEM_MOLECULAR_WEIGHT>
266.314141

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

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

> <PUBCHEM_CACTVS_TPSA>
44.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.164696

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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
3

$$$$