71245014
  -OEChem-04152423282D

 71 70  0     1  0  0  0  0  0999 V2000
    5.7331    2.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    2.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    2.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    9.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    8.6319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    9.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.0369    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1350    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5273    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3933    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    7.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    7.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    6.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    7.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    5.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    6.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    7.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    8.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    3.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    3.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    0.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    1.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    1.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    3.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    3.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    3.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    3.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    3.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    3.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    1.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    1.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    1.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    1.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    3.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    3.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2628    1.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0598    1.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1938    3.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3967    3.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9258    3.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1288    3.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0833    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9303    1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7033    2.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    5.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    7.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    5.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    5.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    7.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    9.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 30  1  0  0  0  0
  4 70  1  0  0  0  0
  5 31  1  0  0  0  0
  5 71  1  0  0  0  0
  6 30  2  0  0  0  0
  7 31  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 17  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 19  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 23  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 30  1  0  0  0  0
 25 27  2  0  0  0  0
 25 31  1  0  0  0  0
 26 28  1  0  0  0  0
 26 66  1  0  0  0  0
 27 29  1  0  0  0  0
 27 67  1  0  0  0  0
 28 29  2  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71245014

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
339

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCgmAIyCIAABgCIAiDSCAACAAAkAAAIiAEACMgJJjKAFRCCcQAkwAEKmYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-(2-butoxyethoxy)ethoxymethyl]heptane;phthalic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-(2-butoxyethoxy)ethoxymethyl]heptane;phthalic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2-(2-butoxyethoxy)ethoxymethyl]heptane;phthalic acid

> <PUBCHEM_IUPAC_NAME>
3-[2-(2-butoxyethoxy)ethoxymethyl]heptane;phthalic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-(2-butoxyethoxy)ethoxymethyl]heptane;phthalic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-(2-butoxyethoxy)ethoxymethyl]heptane;phthalic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H34O3.C8H6O4/c1-4-7-9-16(6-3)15-19-14-13-18-12-11-17-10-8-5-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h16H,4-15H2,1-3H3;1-4H,(H,9,10)(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
SKOFAWQFIVUDFB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
440.27740361

> <PUBCHEM_MOLECULAR_FORMULA>
C24H40O7

> <PUBCHEM_MOLECULAR_WEIGHT>
440.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CC)COCCOCCOCCCC.C1=CC=C(C(=C1)C(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CC)COCCOCCOCCCC.C1=CC=C(C(=C1)C(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.27740361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
8  10  3

$$$$