2716805
  -OEChem-05231321512D

 40 43  0     0  0  0  0  0  0999 V2000
    2.0000   -0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    1.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    0.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -1.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350   -1.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9160   -1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9160    1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5360   -1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5360    1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3460   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 31  1  0  0  0  0
 19 24  2  0  0  0  0
 19 32  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 27  1  0  0  0  0
 21 25  1  0  0  0  0
 21 33  1  0  0  0  0
 22 26  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 28  2  0  0  0  0
 26 28  1  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2716805

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
541

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7AYAGAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHQIIAAAADAqBHzAzsJ4IEACiAyZiZACShCshB6AdmmAwZpiIKOLB29GEpAhoiALIyCcQgMAORAAAIAAAAASIAABAAAAACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(3,4-dichlorophenyl)-2-(p-tolyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

> <PUBCHEM_IUPAC_CAS_NAME>
5-(3,4-dichlorophenyl)-2-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

> <PUBCHEM_IUPAC_NAME>
5-(3,4-dichlorophenyl)-2-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(3,4-dichlorophenyl)-2-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(3,4-dichlorophenyl)-2-(p-tolyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H12Cl2F3N3/c1-11-2-4-12(5-3-11)17-10-19-26-16(13-6-7-14(21)15(22)8-13)9-18(20(23,24)25)28(19)27-17/h2-10H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
MDDUZQZSSMQMOY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
421.036037

> <PUBCHEM_MOLECULAR_FORMULA>
C20H12Cl2F3N3

> <PUBCHEM_MOLECULAR_WEIGHT>
422.23059

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=NN3C(=CC(=NC3=C2)C4=CC(=C(C=C4)Cl)Cl)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=NN3C(=CC(=NC3=C2)C4=CC(=C(C=C4)Cl)Cl)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
30.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.036037

> <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>
10  14  8
11  12  8
13  14  8
15  18  8
15  19  8
16  21  8
16  22  8
18  23  8
19  24  8
20  23  8
20  24  8
21  25  8
22  26  8
25  28  8
26  28  8
6  10  8
6  7  8
6  9  8
7  11  8
8  13  8
8  9  8
9  12  8

$$$$