24763642
  -OEChem-04262417392D

 51 53  0     0  0  0  0  0  0999 V2000
    6.4378    2.5464    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1698    4.5464    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1698    3.5464    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1698    3.5464    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717    1.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672   -1.9481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4890   -2.1560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378   -0.4536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0024   -3.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3333   -4.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3114   -4.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2103   -2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -1.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717   -0.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582   -0.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -3.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990   -0.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8900   -2.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378    0.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3038    1.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3038    2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1698    0.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1698    2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0358    1.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0358    2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1698    3.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6216   -3.5629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075   -4.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1010   -4.9134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2898   -5.1660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9254   -4.4601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7852   -2.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5389   -2.0914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293    0.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159   -2.8174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487   -3.3217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -0.4643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -1.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -1.6975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156   -0.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1639    0.4257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824   -0.1261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734   -2.1152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252   -2.7966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066   -2.2448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1698   -0.0736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5728    0.7364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5728    2.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 15  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24763642

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
676

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IcAAAAAAAAAAAAAAGAAAAQAAAAAwAAAAAAAAAAABAAAAHwAIAAAADwjBmBwzAIIAAACoAidydACCAAEkAgAZiAEYBNgIIDKAnRGEIQBggACIiYcYiECOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methyl-pyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methyl-3-pyrazolylidene]-2-fluoro-3-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[5-<I>tert</I>-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_NAME>
N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methyl-pyrazol-3-ylidene]-2-fluoranyl-3-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methyl-3-pyrazolin-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23F4N3O/c1-19(2,3)15-10-16(27(26(15)4)11-12-8-9-12)25-18(28)13-6-5-7-14(17(13)21)20(22,23)24/h5-7,10,12H,8-9,11H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
PABOWKPYVAFTRN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
397.17772501

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23F4N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
397.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=CC(=NC(=O)C2=C(C(=CC=C2)C(F)(F)F)F)N(N1C)CC3CC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=CC(=NC(=O)C2=C(C(=CC=C2)C(F)(F)F)F)N(N1C)CC3CC3

> <PUBCHEM_CACTVS_TPSA>
35.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.17772501

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
13  16  8
15  16  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
6  15  8
6  7  8
7  13  8

$$$$