57123274
  -OEChem-04262401342D

 39 40  0     1  0  0  0  0  0999 V2000
    2.1367    0.7003    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -3.5784    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -0.5784    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    3.5784    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    3.3572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1816    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288   -2.5784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609   -3.5784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968    1.9604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058    1.0094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2269   -2.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4949   -2.0784    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8968    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4949   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628   -2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308   -2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609   -2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9846    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4949   -2.6984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2828   -0.4958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8843   -1.1861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2998   -0.7684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709   -1.1154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8978   -0.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0509   -0.0415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938   -2.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490    3.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4830    3.1338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7639   -2.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2269   -1.4584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5 24  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 25  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 11 25  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 23  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
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  1  0  0  0  0
 26 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57123274

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
514

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMcAGAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHwIYAAAADB6hnj4yhpJIBACqAyVyVAKSDAAhpUAQ2CFuT5gOJrPF8t/HvCjk2BFI6AewwLAOBAABAAAACAAIAAIAAAAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-phenoxy]butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)-3-pyrazolyl]-4-fluorophenoxy]butanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]butanamide

> <PUBCHEM_IUPAC_NAME>
2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]butanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-chloranyl-5-[4-chloranyl-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoranyl-phenoxy]butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-phenoxy]butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13Cl2F4N3O2/c1-3-9(14(22)25)26-10-4-6(8(18)5-7(10)16)12-11(17)13(15(19,20)21)24(2)23-12/h4-5,9H,3H2,1-2H3,(H2,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
BCMVMLMWLNOVEF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
413.0320947

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13Cl2F4N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
414.2

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

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

> <PUBCHEM_CACTVS_TPSA>
70.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.0320947

> <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  13  8
12  15  3
13  18  8
14  19  8
14  20  8
16  18  8
17  19  8
17  21  8
20  22  8
21  22  8
9  10  8
9  16  8

$$$$