70636899
  -OEChem-05112418022D

 52 51  0     1  0  0  0  0  0999 V2000
    7.4040    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    5.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    4.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.1200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4040    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.0669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    3.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    6.2060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    6.4329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    5.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    3.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    3.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    4.4739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0146    1.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6160    2.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3259    3.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9274    3.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7840    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.3400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0580    9.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594    9.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4460    9.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    9.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8260   10.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 42  1  0  0  0  0
  3 14  1  0  0  0  0
  3 45  1  0  0  0  0
  4 14  2  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  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
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70636899

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
300

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADhSgmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgNNjKENRqCeSCkwBELqYeI7CzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-dimethylpropanoic acid;ethyl 4-(2-hydroxybutoxy)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethylpropanoic acid;4-(2-hydroxybutoxy)benzoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2-dimethylpropanoic acid;ethyl 4-(2-hydroxybutoxy)benzoate

> <PUBCHEM_IUPAC_NAME>
2,2-dimethylpropanoic acid;ethyl 4-(2-hydroxybutoxy)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-dimethylpropanoic acid;ethyl 4-(2-oxidanylbutoxy)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethylpropionic acid;4-(2-hydroxybutoxy)benzoic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18O4.C5H10O2/c1-3-11(14)9-17-12-7-5-10(6-8-12)13(15)16-4-2;1-5(2,3)4(6)7/h5-8,11,14H,3-4,9H2,1-2H3;1-3H3,(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
YYPTUCJSDFTRGQ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
340.18858861

> <PUBCHEM_MOLECULAR_FORMULA>
C18H28O6

> <PUBCHEM_MOLECULAR_WEIGHT>
340.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(COC1=CC=C(C=C1)C(=O)OCC)O.CC(C)(C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(COC1=CC=C(C=C1)C(=O)OCC)O.CC(C)(C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.18858861

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
16  17  8
16  18  8
17  20  8
18  21  8
19  20  8
19  21  8
11  2  3

$$$$