92431
 OpenBabel05082101102D

 37 38  0  0  1  0  0  0  0  0999 V2000
    2.0000    5.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.1550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -1.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -3.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -4.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  1  0  0  0  0
  7 22  2  0  0  0  0
  8  3  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  1  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  3  0  0  0  0
 24 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92431

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
461

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OQAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHwIAAAAACBbhki4+jpIIFADoGDD3TAKCiCAxJSAI2CFuTpgNJuLFs5/OOCjkwBHK6AfQUAAAAQAAAAAAAAACAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
prop-2-ynyl (2R)-2-[4-[(5-chloro-3-fluoro-2-pyridyl)oxy]phenoxy]propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoic acid prop-2-ynyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
prop-2-ynyl (2<I>R</I>)-2-[4-(5-chloro-3-fluoropyridin-2-yl)oxyphenoxy]propanoate

>  <PUBCHEM_IUPAC_NAME>
prop-2-ynyl (2R)-2-[4-(5-chloro-3-fluoropyridin-2-yl)oxyphenoxy]propanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
prop-2-ynyl (2R)-2-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenoxy]propanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-[4-[(5-chloro-3-fluoro-2-pyridyl)oxy]phenoxy]propionic acid propargyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3/t11-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
JBDHZKLJNAIJNC-LLVKDONJSA-N

>  <PUBCHEM_XLOGP3_AA>
3.9

>  <PUBCHEM_EXACT_MASS>
349.051714

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H13ClFNO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
349.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)OCC#C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C(=O)OCC#C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F

>  <PUBCHEM_CACTVS_TPSA>
57.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.051714

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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  14  8
12  15  8
13  14  8
13  15  8
17  18  8
18  19  8
19  21  8
21  22  8
8  3  6
7  17  8
7  22  8
9  11  8
9  12  8

$$$$
