70619957
  -OEChem-05132411312D

 38 39  0     0  0  0  0  0  0999 V2000
    5.4641    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 15  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  2  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70619957

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
305

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAAAAAADBSgmAIyDoAABACIAiDSCAACCAAkIAAIiAEGCMgMJjKENRqCOSCkwBEIqYeI7CzOIAAAAAAIAABAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
isopropyl 4-(2-methylphenoxy)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-methylphenoxy)benzoic acid propan-2-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
propan-2-yl 4-(2-methylphenoxy)benzoate

> <PUBCHEM_IUPAC_NAME>
propan-2-yl 4-(2-methylphenoxy)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propan-2-yl 4-(2-methylphenoxy)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-methylphenoxy)benzoic acid isopropyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18O3/c1-12(2)19-17(18)14-8-10-15(11-9-14)20-16-7-5-4-6-13(16)3/h4-12H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
KBOVWOSFOLWGDE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
270.125594432

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18O3

> <PUBCHEM_MOLECULAR_WEIGHT>
270.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1OC2=CC=C(C=C2)C(=O)OC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1OC2=CC=C(C=C2)C(=O)OC(C)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.125594432

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
11  13  8
12  14  8
16  19  8
17  20  8
19  20  8
5  11  8
5  12  8
6  16  8
6  8  8
7  13  8
7  14  8
8  17  8

$$$$