49795478
  -OEChem-05092402142D

 42 44  0     0  0  0  0  0  0999 V2000
    9.2839   -3.1545    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.6934    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.6934    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    4.6934    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1934    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.5594    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.8273    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -2.3455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871   -1.3944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -2.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2839   -3.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052   -1.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9749   -4.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7839   -4.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5930   -4.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7839   -5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.2760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.3834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5948   -1.2028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3853   -4.2972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317   -2.8471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1826   -4.2972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1639   -5.6934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7839   -6.3134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4039   -5.6934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 28  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 25  1  0  0  0  0
  7 25  1  0  0  0  0
  8 22  2  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 38  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 25  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 26  2  0  0  0  0
 23 36  1  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 39  1  0  0  0  0
 29 40  1  0  0  0  0
 29 41  1  0  0  0  0
 29 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795478

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
565

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IcBAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAAB8AAAHwQYAAAADAjF3hSygZLjAAiuAyVyUACTBIAmChBQubm4ZNgIYLKg1dGUpQhgngCoyYcciMCOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methyl-2-thienyl)-1H-pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methyl-2-thiophenyl)-1H-pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylthiophen-2-yl)-1<I>H</I>-pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3,5-bis(trifluoromethyl)benzyl]-5-(4-methyl-2-thienyl)-1H-pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H13F6N3OS/c1-9-2-15(29-8-9)13-6-14(27-26-13)16(28)25-7-10-3-11(17(19,20)21)5-12(4-10)18(22,23)24/h2-6,8H,7H2,1H3,(H,25,28)(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
YYIOBTZERAZZLZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
433.06835219

> <PUBCHEM_MOLECULAR_FORMULA>
C18H13F6N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
433.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CSC(=C1)C2=CC(=NN2)C(=O)NCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CSC(=C1)C2=CC(=NN2)C(=O)NCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
86

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.06835219

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
1  21  8
1  28  8
10  11  8
10  19  8
11  20  8
12  16  8
12  17  8
14  17  8
14  18  8
15  16  8
15  18  8
19  23  8
20  23  8
21  26  8
26  27  8
27  28  8

$$$$