70982901
  -OEChem-04262418472D

 36 36  0     0  0  0  0  0  0999 V2000
    5.4641   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  1  0  0  0  0
  3 36  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70982901

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
288

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACgmAIyCIAABgCIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCcQAkwAEIuYfLyPCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-butoxycarbonyl-5-ethyl-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[butoxy(oxo)methyl]-5-ethylbenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-butoxycarbonyl-5-ethylbenzoic acid

> <PUBCHEM_IUPAC_NAME>
2-butoxycarbonyl-5-ethylbenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-butoxycarbonyl-5-ethyl-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-butoxycarbonyl-5-ethyl-benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18O4/c1-3-5-8-18-14(17)11-7-6-10(4-2)9-12(11)13(15)16/h6-7,9H,3-5,8H2,1-2H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
VBRLZYZDJIETRU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
250.12050905

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18O4

> <PUBCHEM_MOLECULAR_WEIGHT>
250.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC(=O)C1=C(C=C(C=C1)CC)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC(=O)C1=C(C=C(C=C1)CC)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.12050905

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  12  8
13  14  8
7  12  8
7  13  8
9  11  8
9  14  8

$$$$