68588962
  -OEChem-05102418462D

 39 40  0     1  0  0  0  0  0999 V2000
    4.4921   -2.9752    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    0.0248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    5.0952    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    4.3907    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -1.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    3.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -4.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -4.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    2.5636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.6126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -2.9752    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4921   -2.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -0.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    2.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -0.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9921   -2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -3.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    3.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    4.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3845   -3.5858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747   -3.1873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -0.1652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5291   -2.4192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3021   -1.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4552   -1.7992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -1.7852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    3.0082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    3.8742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463    3.7371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    4.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -5.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 26  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8 24  1  0  0  0  0
  8 39  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 22  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68588962

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
508

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOYAGAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHwIICAAADA6Bnj4yjpIIBgCqAyTyTAKSDAAhpEAY2CFuT5hNJrPF8d/G/CjmyBlL6AewwLAOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-2-[3-[4-chloro-5-(difluoromethoxy)-1-methyl-pyrazol-3-yl]-4-fluoro-phenoxy]butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-2-[3-[4-chloro-5-(difluoromethoxy)-1-methyl-3-pyrazolyl]-4-fluorophenoxy]butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-2-[3-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]butanoic acid

> <PUBCHEM_IUPAC_NAME>
2-chloro-2-[3-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-[5-[bis(fluoranyl)methoxy]-4-chloranyl-1-methyl-pyrazol-3-yl]-4-fluoranyl-phenoxy]-2-chloranyl-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-2-[3-[4-chloro-5-(difluoromethoxy)-1-methyl-pyrazol-3-yl]-4-fluoro-phenoxy]butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13Cl2F3N2O4/c1-3-15(17,13(23)24)26-7-4-5-9(18)8(6-7)11-10(16)12(22(2)21-11)25-14(19)20/h4-6,14H,3H2,1-2H3,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
LHGUVKJMOFQDRK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
412.0204468

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13Cl2F3N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
413.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C(=O)O)(OC1=CC(=C(C=C1)F)C2=NN(C(=C2Cl)OC(F)F)C)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C(=O)O)(OC1=CC(=C(C=C1)F)C2=NN(C(=C2Cl)OC(F)F)C)Cl

> <PUBCHEM_CACTVS_TPSA>
73.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.0204468

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  1  3
10  11  8
10  19  8
11  15  8
14  17  8
14  20  8
15  18  8
16  17  8
16  21  8
18  19  8
20  23  8
21  23  8

$$$$