70920763
  -OEChem-05112405572D

 52 52  0     0  0  0  0  0  0999 V2000
    5.3671    1.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671    3.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3671   -0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.4400    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
    3.8671    2.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7844   -0.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4747   -1.0366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    1.5181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    1.9166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    0.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    1.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3671   -1.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9871   -0.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3671    0.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497    2.3841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594    2.7826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    1.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    2.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844    1.9600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    1.5615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    4.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    3.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    3.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  1  0  0  0  0
  5 47  1  0  0  0  0
  6 19  1  0  0  0  0
  6 48  1  0  0  0  0
  7 26  1  0  0  0  0
  7 52  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  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
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70920763

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
415

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgCgmAIyCIAABgCIAiDSCAACAAAkAAAIiAEACMgJNjKANRiCcQAlwAELuYfLyKCPgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2,2-bis(2-hydroxyethoxymethyl)butoxycarbonyl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2,2-bis(2-hydroxyethoxymethyl)butoxy-oxomethyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2,2-bis(2-hydroxyethoxymethyl)butoxycarbonyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-[2,2-bis(2-hydroxyethoxymethyl)butoxycarbonyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2,2-bis(2-hydroxyethyloxymethyl)butoxycarbonyl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2,2-bis(2-hydroxyethoxymethyl)butoxycarbonyl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H26O8/c1-2-18(11-24-9-7-19,12-25-10-8-20)13-26-17(23)15-6-4-3-5-14(15)16(21)22/h3-6,19-20H,2,7-13H2,1H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
MIAOESIMKXGTFB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
370.16276778

> <PUBCHEM_MOLECULAR_FORMULA>
C18H26O8

> <PUBCHEM_MOLECULAR_WEIGHT>
370.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(COCCO)(COCCO)COC(=O)C1=CC=CC=C1C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(COCCO)(COCCO)COC(=O)C1=CC=CC=C1C(=O)O

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.16276778

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8

$$$$