70632462
  -OEChem-05062416512D

 44 44  0     1  0  0  0  0  0999 V2000
    9.4651   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -1.5600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4651    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432    0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417    1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -2.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -2.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    3.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    2.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.1800    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 18  1  0  0  0  0
  3  9  1  0  0  0  0
  3 41  1  0  0  0  0
  4 10  1  0  0  0  0
  4 42  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70632462

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
323

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyCIAABgCIAiDSCAACAAAkAAAIiAEACMgINjKANRiCcQAlwAEIqYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
bis(3-hydroxybutyl) benzene-1,2-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,2-dicarboxylic acid bis(3-hydroxybutyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
bis(3-hydroxybutyl) benzene-1,2-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
bis(3-hydroxybutyl) benzene-1,2-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bis(3-oxidanylbutyl) benzene-1,2-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzene-1,2-dicarboxylic acid bis(3-hydroxybutyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22O6/c1-11(17)7-9-21-15(19)13-5-3-4-6-14(13)16(20)22-10-8-12(2)18/h3-6,11-12,17-18H,7-10H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZHSBUVWOGBAURG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
310.14163842

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22O6

> <PUBCHEM_MOLECULAR_WEIGHT>
310.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)O)O

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.14163842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  19  8
16  20  8
19  21  8
20  22  8
21  22  8
9  3  3
10  4  3

$$$$