71204031
  -OEChem-05082409232D

 42 44  0     1  0  0  0  0  0999 V2000
    4.0000    1.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5252   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3913    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  9  4  1  6  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  2  0  0  0  0
  5 20  1  0  0  0  0
  6 20  2  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 26  2  0  0  0  0
  8 23  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 37  1  0  0  0  0
 24 25  2  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71204031

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
447

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gYAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAAB8AAAHQAQAAAADCjBGxQ/sJbIEACgAjJnZACCgCkxAqAJ2KA4ZJiIKOLA2dGEJAhokALIyCcQgIAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-amino-3-pyridyl)-N-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-amino-3-pyridinyl)-N-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]-4-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-aminopyridin-3-yl)-<I>N</I>-[(1<I>S</I>)-1-[2-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-(2-aminopyridin-3-yl)-N-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-azanylpyridin-3-yl)-N-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(2-amino-3-pyridyl)pyrimidin-4-yl]-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16F3N5/c1-11(12-5-2-3-7-14(12)18(19,20)21)25-15-8-10-24-17(26-15)13-6-4-9-23-16(13)22/h2-11H,1H3,(H2,22,23)(H,24,25,26)/t11-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LUELFBFDFSDHIE-NSHDSACASA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
359.13578002

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16F3N5

> <PUBCHEM_MOLECULAR_WEIGHT>
359.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=C1C(F)(F)F)NC2=NC(=NC=C2)C3=C(N=CC=C3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C1=CC=CC=C1C(F)(F)F)NC2=NC(=NC=C2)C3=C(N=CC=C3)N

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.13578002

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  11  8
10  13  8
11  15  8
13  17  8
14  19  8
15  18  8
17  18  8
19  22  8
21  23  8
21  24  8
24  25  8
25  26  8
9  4  6
5  14  8
5  20  8
6  20  8
6  22  8
7  23  8
7  26  8

$$$$