99440
  -OEChem-05221300552D

 40 39  0     0  0  0  0  0  0999 V2000
    6.3301   -0.8660    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552   -0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051    0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051    1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -1.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -1.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932    1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9030    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  2  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
99440

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
169

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGggAACAACACogAICAAAAARAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[butoxy(propyl)phosphoryl]oxybutane

> <PUBCHEM_IUPAC_CAS_NAME>
1-[butoxy(propyl)phosphoryl]oxybutane

> <PUBCHEM_IUPAC_NAME>
1-[butoxy(propyl)phosphoryl]oxybutane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[butoxy(propyl)phosphoryl]oxybutane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[butoxy(propyl)phosphoryl]oxybutane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H25O3P/c1-4-7-9-13-15(12,11-6-3)14-10-8-5-2/h4-11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
XCUMIEFHVASVMQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
236.154131

> <PUBCHEM_MOLECULAR_FORMULA>
C11H25O3P

> <PUBCHEM_MOLECULAR_WEIGHT>
236.288162

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

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

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.154131

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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

$$$$