70672572
  -OEChem-05092404552D

 41 42  0     1  0  0  0  0  0999 V2000
    3.7320   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  2  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70672572

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
312

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAAAAAADBSgmAIyDoAABACIAiDSCAACCAAkIAAIiAEGCMgMJjKENRqCOyCkwBEIqYeI7CzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
p-tolyl 4-sec-butoxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-butan-2-yloxybenzoic acid (4-methylphenyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-methylphenyl) 4-butan-2-yloxybenzoate

> <PUBCHEM_IUPAC_NAME>
(4-methylphenyl) 4-butan-2-yloxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-methylphenyl) 4-butan-2-yloxybenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-sec-butoxybenzoic acid p-tolyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20O3/c1-4-14(3)20-16-11-7-15(8-12-16)18(19)21-17-9-5-13(2)6-10-17/h5-12,14H,4H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
QKYBDBPSIHFMHL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
284.14124450

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20O3

> <PUBCHEM_MOLECULAR_WEIGHT>
284.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)OC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)OC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.14124450

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10  13  8
11  12  8
11  13  8
15  17  8
15  18  8
16  19  8
16  20  8
17  19  8
18  20  8
4  6  3
8  10  8
8  9  8
9  12  8

$$$$