6819
 OpenBabel05082101102D

 48 48  0  0  0  0  0  0  0  0999 V2000
    5.4641   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369    3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1463    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9063    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  2  0  0  0  0
  5 20  2  0  0  0  0
  6 22  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 23  1  0  0  0  0
 18 43  1  0  0  0  0
 19 24  1  0  0  0  0
 19 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6819

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
406

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIyCIAABACIAiDSCAICAAAkAAAIiAFACMgJJjKANRyCMQAkwAEKqYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
O2-(2-butoxy-2-oxo-ethyl) O1-butyl benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,2-dicarboxylic acid O2-(2-butoxy-2-oxoethyl) ester O1-butyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>O</I>-(2-butoxy-2-oxoethyl) 1-<I>O</I>-butyl benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_NAME>
2-O-(2-butoxy-2-oxoethyl) 1-O-butyl benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O2-(2-butoxy-2-oxidanylidene-ethyl) O1-butyl benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzene-1,2-dicarboxylic acid O2-(2-butoxy-2-keto-ethyl) ester O1-butyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O6/c1-3-5-11-22-16(19)13-24-18(21)15-10-8-7-9-14(15)17(20)23-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GOJCZVPJCKEBQV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4.6

>  <PUBCHEM_EXACT_MASS>
336.157288

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H24O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
336.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC(=O)COC(=O)C1=CC=CC=C1C(=O)OCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC(=O)COC(=O)C1=CC=CC=C1C(=O)OCCCC

>  <PUBCHEM_CACTVS_TPSA>
78.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.157288

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
15  16  8
15  18  8
16  19  8
18  23  8
19  24  8
23  24  8

$$$$
