70595667
  -OEChem-05052411542D

 75 74  0     1  0  0  0  0  0999 V2000
    9.6730    7.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070   10.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    6.1200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2690    7.3700    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9409    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.4900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0190    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4175    2.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    2.7874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    3.4777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3209    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5609    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7649    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    3.9069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.8331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    6.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.9900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    6.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2509    7.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6309    6.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130    8.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    8.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    7.3331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8490    7.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0759    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2290    8.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    8.8331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    9.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    9.9069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439   10.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   10.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  1 32  1  0  0  0  0
  2 31  1  0  0  0  0
  2 33  1  0  0  0  0
  3 30  2  0  0  0  0
  4 31  2  0  0  0  0
  5 74  1  0  0  0  0
  5 75  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 20  2  0  0  0  0
 10 22  1  0  0  0  0
 11 21  2  0  0  0  0
 11 23  1  0  0  0  0
 12 18  1  0  0  0  0
 12 24  2  0  0  0  0
 12 26  1  0  0  0  0
 13 19  1  0  0  0  0
 13 25  2  0  0  0  0
 13 27  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 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 28  1  0  0  0  0
 18 30  1  0  0  0  0
 18 52  1  0  0  0  0
 19 29  1  0  0  0  0
 19 31  1  0  0  0  0
 19 53  1  0  0  0  0
 20 24  1  0  0  0  0
 20 54  1  0  0  0  0
 21 25  1  0  0  0  0
 21 55  1  0  0  0  0
 22 26  2  0  0  0  0
 22 56  1  0  0  0  0
 23 27  2  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70595667

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
215

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADQCAmAIyCIAABACIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAIAAkwAEIiAeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-(4-isobutylphenyl)propanoate;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(2-methylpropyl)phenyl]propanoic acid methyl ester;hydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-isobutylphenyl)propionic acid methyl ester;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C14H20O2.H2O/c2*1-10(2)9-12-5-7-13(8-6-12)11(3)14(15)16-4;/h2*5-8,10-11H,9H2,1-4H3;1H2

> <PUBCHEM_IUPAC_INCHIKEY>
WZWZQCCXRJPDHR-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
458.30322444

> <PUBCHEM_MOLECULAR_FORMULA>
C28H42O5

> <PUBCHEM_MOLECULAR_WEIGHT>
458.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC.CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC.O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC.CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC.O

> <PUBCHEM_CACTVS_TPSA>
53.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.30322444

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  8
10  22  8
11  21  8
11  23  8
12  24  8
12  26  8
13  25  8
13  27  8
18  28  3
19  29  3
20  24  8
21  25  8
22  26  8
23  27  8

$$$$