57059671
  -OEChem-04252406222D

 39 40  0     1  0  0  0  0  0999 V2000
    2.0000    0.4936    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.7852    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -0.7852    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    4.2852    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    3.5807    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -2.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    2.5626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902   -2.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -1.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.7536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242   -2.7852    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2242   -3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902   -4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    2.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242   -2.1652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6136   -3.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121   -4.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -0.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7802   -4.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6271   -4.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002   -3.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    2.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    3.0642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463    2.9271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6271   -2.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    3.4114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 22  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 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7 18  1  0  0  0  0
  7 26  1  0  0  0  0
  8 14  1  0  0  0  0
  8 38  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 14 27  1  0  0  0  0
 15 24  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 31  1  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 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 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57059671

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
494

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOYAGAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHwIICAAADB6hnj4yjpIIBgCqAyTyTAKSDAAhpUAQ2CFuT5gNNrPF8tvG/ijmyBlL6AewwLAOBAABAAAACAAIAAIAAAAQAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxybutanoic 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] 2-hydroxybutanoate

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
UDLNAFWWUUYFDP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
412.0204468

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13Cl2F3N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
413.2

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

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

> <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>
10  11  8
10  18  8
11  13  8
12  17  8
12  20  8
13  16  8
16  18  8
17  19  8
19  22  8
20  23  8
22  23  8
14  8  3

$$$$