19009708
  -OEChem-04262418022D

 52 55  0     0  0  0  0  0  0999 V2000
   11.1603    2.2504    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.8844    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1603    0.5184    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.8844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026   -4.1101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -2.7088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -4.3180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.4520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    3.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    2.8018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    4.2768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    4.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.6944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.1944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    5.4214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    5.1944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    4.3475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9329   -4.8844    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 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 39  1  0  0  0  0
  5 15  2  0  0  0  0
  5 27  1  0  0  0  0
  6 23  1  0  0  0  0
  6 27  2  0  0  0  0
  7  9  1  0  0  0  0
  7 30  2  0  0  0  0
  8 10  2  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 52  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  2  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 16 25  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 18 26  2  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 28  2  0  0  0  0
 24 30  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 29  1  0  0  0  0
 26 48  1  0  0  0  0
 27 32  1  0  0  0  0
 28 31  1  0  0  0  0
 28 49  1  0  0  0  0
 29 31  2  0  0  0  0
 29 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19009708

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
570

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gYAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB9AAAHQAYAAAADADBGxQ/sJbKEACiAjJnZACCgCsxAKAd+KAoRJiIKKLA2VGEJAhogALIyCcQgMAOwAAAAAAQAACAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
5-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-4-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-propyl-<I>N</I>-[[4-[2-(2<I>H</I>-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
5-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-propyl-N-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-propyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20F3N7/c1-2-5-16-13-27-21(22(23,24)25)28-19(16)26-12-14-8-10-15(11-9-14)17-6-3-4-7-18(17)20-29-31-32-30-20/h3-4,6-11,13H,2,5,12H2,1H3,(H,26,27,28)(H,29,30,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
XYEUWUIQFFIDQY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
439.17322815

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20F3N7

> <PUBCHEM_MOLECULAR_WEIGHT>
439.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=CN=C(N=C1NCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=CN=C(N=C1NCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
92.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.17322815

> <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>
12  15  8
12  23  8
14  19  8
14  20  8
17  21  8
17  22  8
18  24  8
18  26  8
19  21  8
20  22  8
24  28  8
26  29  8
28  31  8
29  31  8
5  15  8
5  27  8
6  23  8
6  27  8
7  30  8
7  9  8
8  10  8
8  30  8
9  10  8

$$$$