57233832
  -OEChem-05072413072D

 41 42  0     0  0  0  0  0  0999 V2000
    2.0000    0.2436    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -4.0352    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -1.0352    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    4.0352    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    3.3307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -3.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    2.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -1.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.5526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902   -2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9562   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    2.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4887   -2.0603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6917   -2.0603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256   -3.5102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6227   -3.5102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5577   -3.5102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3547   -3.5102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -1.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1323   -3.0722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3592   -2.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5122   -1.9983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    1.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    2.8142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463    2.6771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    3.1614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 22  1  0  0  0  0
  4 26  1  0  0  0  0
  5 26  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 20  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 21  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  2  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57233832

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYAGAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHwIIAAAADA6Bnj4yjpIIBACqAyTyTACSDAAhpUAQ2CEuT5gMJrPF8tvGvijmyBlI6Ae4wLAOBAABAAAACAAIAAIAAAAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-pyrazol-3-yl]-4-fluoro-phenyl] pentanoate

> <PUBCHEM_IUPAC_CAS_NAME>
pentanoic acid [2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-3-pyrazolyl]-4-fluorophenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenyl] pentanoate

> <PUBCHEM_IUPAC_NAME>
[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenyl] pentanoate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15Cl2F3N2O3/c1-3-4-5-12(24)25-11-6-8(10(19)7-9(11)17)14-13(18)15(23(2)22-14)26-16(20)21/h6-7,16H,3-5H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
VXAGYUDEPWXRQE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
410.0411822

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15Cl2F3N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
411.2

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

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

> <PUBCHEM_CACTVS_TPSA>
53.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.0411822

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  15  8
14  16  8
14  22  8
15  18  8
16  17  8
17  23  8
18  19  8
22  24  8
23  24  8
9  10  8
9  19  8

$$$$