2103436
  -OEChem-05012417382D

 48 50  0     0  0  0  0  0  0999 V2000
   11.3769    5.5818    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    3.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -5.1206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -3.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -3.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -4.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -2.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213   -5.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    3.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    5.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    5.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    5.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -4.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593   -3.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -0.6082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677   -2.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323   -1.9268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548   -2.6622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064   -6.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6820   -5.9967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362   -5.1211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -0.6082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8347    2.6644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362    1.9742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -2.2282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1249    1.9992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.6895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    2.9618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2419    5.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0478    3.7718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    6.2018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5 21  1  0  0  0  0
  5 23  1  0  0  0  0
  6 22  2  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 13 22  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2103436

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
485

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OQAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwAEAAAADAyhngoyjpAQBACpA6TySgCCCAAkIAAomCE2TNoNJz6EtZqCOaDn4BkK6cfKyDCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-fluorophenoxy)ethyl 3-[(3,5-dimethylisoxazol-4-yl)methoxy]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(3,5-dimethyl-4-isoxazolyl)methoxy]benzoic acid 2-(4-fluorophenoxy)ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-fluorophenoxy)ethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

> <PUBCHEM_IUPAC_NAME>
2-(4-fluorophenoxy)ethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-fluoranylphenoxy)ethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(3,5-dimethylisoxazol-4-yl)methoxy]benzoic acid 2-(4-fluorophenoxy)ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20FNO5/c1-14-20(15(2)28-23-14)13-27-19-5-3-4-16(12-19)21(24)26-11-10-25-18-8-6-17(22)7-9-18/h3-9,12H,10-11,13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JAEFOXANNAAWMF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
385.13255090

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20FNO5

> <PUBCHEM_MOLECULAR_WEIGHT>
385.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=NO1)C)COC2=CC=CC(=C2)C(=O)OCCOC3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=NO1)C)COC2=CC=CC(=C2)C(=O)OCCOC3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
70.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.13255090

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
12  14  8
12  17  8
13  14  8
13  18  8
17  19  8
18  19  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
3  10  8
3  7  8
7  11  8
8  10  8
8  11  8

$$$$