194453
  -OEChem-04252413012D

 31 33  0     0  0  0  0  0  0999 V2000
    6.8671   -2.8282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6363    0.3890    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793   -1.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2629   -0.8281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793   -0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9900    0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9685    1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3221    1.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2791    2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6328    2.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6113    2.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7154    1.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8858    2.2117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2187    3.0834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039    3.4175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.8532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.8532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 31  1  0  0  0  0
  6 22  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
194453

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
413

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOQAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwIECAAADA6hniowjtAQBgCpA6TySgKCCAAkJEAomCFmT9pNJ7+Ft5+COeDn4B0L6ceY/O3OIAAAKAAICABAAABQABAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[7-chloro-3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[7-chloro-3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[7-chloro-3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[[7-chloro-3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[7-chloranyl-3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[7-chloro-3-(2-fluorophenyl)indoxazen-6-yl]oxyacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H9ClFNO4/c16-13-11(21-7-12(19)20)6-5-9-14(18-22-15(9)13)8-3-1-2-4-10(8)17/h1-6H,7H2,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
WJZOWJVEWDHPNU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
321.0204136

> <PUBCHEM_MOLECULAR_FORMULA>
C15H9ClFNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
321.69

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C2=NOC3=C2C=CC(=C3Cl)OCC(=O)O)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C2=NOC3=C2C=CC(=C3Cl)OCC(=O)O)F

> <PUBCHEM_CACTVS_TPSA>
72.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.0204136

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
10  13  8
11  16  8
11  17  8
12  15  8
13  14  8
14  15  8
16  18  8
17  19  8
18  20  8
19  20  8
3  10  8
3  7  8
7  9  8
8  10  8
8  12  8
8  9  8

$$$$