395410
  -OEChem-05042419042D

 47 51  0     0  0  0  0  0  0999 V2000
    7.0208   -3.9568    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533   -4.5843    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259   -3.3168    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    1.4918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    3.0307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923   -0.2403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478    4.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    2.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    1.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547    1.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    2.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    2.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328    0.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321    2.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    2.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0528   -0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    0.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7040    1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3374    3.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7328   -1.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0333   -0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6498    3.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3933   -2.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6938   -1.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3738   -2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814    1.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3148    3.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9867    2.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733   -3.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1459    0.4534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7844   -0.3622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    0.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    3.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    0.4534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    2.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249   -2.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5147    0.7872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208    3.5295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2317   -0.2072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3017   -1.4235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7833   -2.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0980    1.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5041    3.8724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5927    2.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 34  1  0  0  0  0
  7 25  3  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 29  1  0  0  0  0
 21 40  1  0  0  0  0
 22 30  2  0  0  0  0
 22 41  1  0  0  0  0
 23 26  2  0  0  0  0
 23 39  1  0  0  0  0
 24 27  1  0  0  0  0
 24 42  1  0  0  0  0
 26 28  1  0  0  0  0
 26 32  1  0  0  0  0
 27 28  2  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 31  2  0  0  0  0
 29 45  1  0  0  0  0
 30 31  1  0  0  0  0
 30 46  1  0  0  0  0
 31 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
395410

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
697

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7gYAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFgB/AAAHQAQAAAADAiBHxAx8L/MGACwByZiZACigC0hEqAJmCAwdJiI6OLAmZGUIAhokALIyC8QgMAOgAAAQAAAACAAAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-phenyl-1-[3-(trifluoromethyl)anilino]pyrido[1,2-a]benzimidazole-4-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3-phenyl-1-[3-(trifluoromethyl)anilino]-4-pyrido[1,2-a]benzimidazolecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-phenyl-1-[3-(trifluoromethyl)anilino]pyrido[1,2-a]benzimidazole-4-carbonitrile

> <PUBCHEM_IUPAC_NAME>
3-phenyl-1-[3-(trifluoromethyl)anilino]pyrido[1,2-a]benzimidazole-4-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-phenyl-1-[[3-(trifluoromethyl)phenyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-phenyl-1-[3-(trifluoromethyl)anilino]pyrido[1,2-a]benzimidazole-4-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H15F3N4/c26-25(27,28)17-9-6-10-18(13-17)30-23-14-19(16-7-2-1-3-8-16)20(15-29)24-31-21-11-4-5-12-22(21)32(23)24/h1-14,30H

> <PUBCHEM_IUPAC_INCHIKEY>
FIHHQRUFLJZGCH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.3

> <PUBCHEM_EXACT_MASS>
428.12488098

> <PUBCHEM_MOLECULAR_FORMULA>
C25H15F3N4

> <PUBCHEM_MOLECULAR_WEIGHT>
428.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=C(C3=NC4=CC=CC=C4N3C(=C2)NC5=CC=CC(=C5)C(F)(F)F)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=C(C3=NC4=CC=CC=C4N3C(=C2)NC5=CC=CC(=C5)C(F)(F)F)C#N

> <PUBCHEM_CACTVS_TPSA>
53.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.12488098

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  12  8
10  15  8
11  13  8
11  14  8
12  17  8
15  19  8
16  21  8
16  22  8
17  20  8
18  23  8
18  24  8
19  20  8
21  29  8
22  30  8
23  26  8
24  27  8
26  28  8
27  28  8
29  31  8
30  31  8
4  10  8
4  8  8
4  9  8
5  12  8
5  8  8
8  13  8
9  14  8

$$$$