50897
 OpenBabel05082101102D

 47 48  0  0  1  0  0  0  0  0999 V2000
   15.4904   -0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    1.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4904    1.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 19  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  2  0  0  0  0
  8 22  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
50897

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
453

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OYAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHwAAAAAADBThmhY+jpIIFACoAjD3TAKCiCAxIiAI2CF+bJgNJuLEsZ+OOCjkwBHK6AfQUAAMAQAAAAAAAAACAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
butyl 2-[4-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenoxy]propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid butyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
butyl 2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate

>  <PUBCHEM_IUPAC_NAME>
butyl 2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butyl 2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenoxy]propionic acid butyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VAIZTNZGPYBOGF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4.5

>  <PUBCHEM_EXACT_MASS>
383.134443

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H20F3NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
383.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F

>  <PUBCHEM_CACTVS_TPSA>
57.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.134443

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <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>
12  15  3
16  17  8
16  18  8
17  20  8
18  21  8
19  20  8
19  21  8
22  24  8
23  25  8
23  26  8
24  25  8
8  22  8
8  26  8

$$$$
