60210949
  -OEChem-04262416052D

 50 54  0     1  0  0  0  0  0999 V2000
    3.7359   -2.9441    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1463    1.6079    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3926    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874    3.1608    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682    1.2052    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317   -0.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8588   -2.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    2.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7310   -0.5108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -1.9450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5481   -0.1394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6019   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5481   -1.7488    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6019   -1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4476    0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    0.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2757   -0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629    1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9112    1.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698   -1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1753    0.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4187    1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556    1.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2468    1.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    2.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0033   -0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9029    0.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9319   -1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6595   -1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106   -2.1882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517   -0.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    0.6759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2314   -0.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447   -3.1608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4654   -2.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0057    1.6425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473    0.5618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174    1.4243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329   -0.1341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329   -1.7541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4630    2.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0194    2.9658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9472    0.6682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3741   -1.6552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1729   -1.8558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 28  1  0  0  0  0
  3 31  1  0  0  0  0
  4 31  1  0  0  0  0
  5 31  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 36  1  0  0  0  0
  7 13  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8 27  2  0  0  0  0
  8 29  1  0  0  0  0
  9 32  2  0  0  0  0
  9 34  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  6  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  2  0  0  0  0
 17 37  1  0  0  0  0
 18 24  2  0  0  0  0
 19 25  1  0  0  0  0
 19 38  1  0  0  0  0
 20 26  2  0  0  0  0
 20 41  1  0  0  0  0
 21 27  1  0  0  0  0
 21 42  1  0  0  0  0
 22 29  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 28  2  0  0  0  0
 25 30  1  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 27 31  1  0  0  0  0
 29 47  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 32 48  1  0  0  0  0
 33 49  1  0  0  0  0
 34 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60210949

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
704

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gcAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFgB9AAAHQAQAAAADIjBHhw9kJbIEACgAzRnZACCgCkxAqAJ2KA4ZJiIKOLA2dGEJAhogALIyCcQgMAOgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-7-fluoro-3-(4-fluoro-3-pyrimidin-5-yl-phenyl)-3-[2-(trifluoromethyl)-4-pyridyl]isoindolin-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
(3S)-7-fluoro-3-[4-fluoro-3-(5-pyrimidinyl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-dihydroisoindol-1-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>)-7-fluoro-3-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)pyridin-4-yl]-1,2-dihydroisoindol-1-amine

> <PUBCHEM_IUPAC_NAME>
(3S)-7-fluoro-3-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)pyridin-4-yl]-1,2-dihydroisoindol-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-7-fluoranyl-3-(4-fluoranyl-3-pyrimidin-5-yl-phenyl)-3-[2-(trifluoromethyl)pyridin-4-yl]-1,2-dihydroisoindol-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3S)-7-fluoro-3-[4-fluoro-3-(5-pyrimidyl)phenyl]-3-[2-(trifluoromethyl)-4-pyridyl]isoindolin-1-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H16F5N5/c25-18-5-4-14(8-16(18)13-10-31-12-32-11-13)23(15-6-7-33-20(9-15)24(27,28)29)17-2-1-3-19(26)21(17)22(30)34-23/h1-12,22,34H,30H2/t22?,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MIUHZYLCZOYKMA-WCSIJFPASA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
469.13258634

> <PUBCHEM_MOLECULAR_FORMULA>
C24H16F5N5

> <PUBCHEM_MOLECULAR_WEIGHT>
469.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C(NC2(C3=CC(=C(C=C3)F)C4=CN=CN=C4)C5=CC(=NC=C5)C(F)(F)F)N)C(=C1)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C(N[C@@]2(C3=CC(=C(C=C3)F)C4=CN=CN=C4)C5=CC(=NC=C5)C(F)(F)F)N)C(=C1)F

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
469.13258634

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  33  8
10  34  8
11  16  6
12  14  8
12  17  8
14  18  8
15  19  8
15  20  8
16  21  8
16  22  8
17  23  8
18  24  8
19  25  8
20  26  8
21  27  8
22  29  8
23  24  8
25  28  8
26  28  8
30  32  8
30  33  8
13  7  3
8  27  8
8  29  8
9  32  8
9  34  8

$$$$