70801940
  -OEChem-05062421142D

 55 55  0     1  0  0  0  0  0999 V2000
    2.8660   -4.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282    6.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4282    4.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -4.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -5.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9651    6.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1182    6.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8913    5.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8913    4.2640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    4.0370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9651    4.8840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -6.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -5.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2 49  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 11  2  0  0  0  0
  6 22  2  0  0  0  0
  7 27  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
 10 18  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  2  0  0  0  0
 12 21  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  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 22  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
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 27  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70801940

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
501

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADFSgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNJjKENRqCeSCkwBEKqYfL6PyOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
O1-[2-[3-(2-hydroxy-2-methyl-propanoyl)phenoxy]ethyl] O4-sec-butyl butanedioate

> <PUBCHEM_IUPAC_CAS_NAME>
butanedioic acid O4-butan-2-yl ester O1-[2-[3-(2-hydroxy-2-methyl-1-oxopropyl)phenoxy]ethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-<I>O</I>-butan-2-yl 1-<I>O</I>-[2-[3-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] butanedioate

> <PUBCHEM_IUPAC_NAME>
4-O-butan-2-yl 1-O-[2-[3-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] butanedioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O4-butan-2-yl O1-[2-[3-(2-methyl-2-oxidanyl-propanoyl)phenoxy]ethyl] butanedioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
succinic acid O1-[2-[3-(2-hydroxy-2-methyl-propanoyl)phenoxy]ethyl] ester O4-sec-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O7/c1-5-14(2)27-18(22)10-9-17(21)26-12-11-25-16-8-6-7-15(13-16)19(23)20(3,4)24/h6-8,13-14,24H,5,9-12H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
GNYNCLCICOAAMB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
380.18350323

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O7

> <PUBCHEM_MOLECULAR_WEIGHT>
380.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)OC(=O)CCC(=O)OCCOC1=CC=CC(=C1)C(=O)C(C)(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)OC(=O)CCC(=O)OCCOC1=CC=CC(=C1)C(=O)C(C)(C)O

> <PUBCHEM_CACTVS_TPSA>
99.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.18350323

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  17  8
12  21  8
17  20  8
20  23  8
21  24  8
23  24  8
9  15  3

$$$$