69895287
  -OEChem-05082406032D

 54 58  0     1  0  0  0  0  0999 V2000
    7.1485   -3.5061    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    0.5717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445    0.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125    0.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978   -1.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -0.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    1.6649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6106    0.6649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2804    0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4766    0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1464    0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9190   -1.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4766   -0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3426    0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464    1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   -2.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8701   -1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    2.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    1.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125    2.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3426   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2086    0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2086   -0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -3.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -1.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    3.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4053   -2.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6106    0.0449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445   -0.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2305    1.6649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6106    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9906    1.6649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9396   -1.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3426    1.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095    1.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215   -2.6685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990   -0.5833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    2.0274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472    1.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125    2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3426   -1.9551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7456    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7456   -1.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254   -3.7524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2029   -1.6672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550    3.6120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    3.0286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    4.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  8  3  1  1  0  0  0
  3 14  1  0  0  0  0
  3 35  1  0  0  0  0
  4 12  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  7 14  2  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 25  1  0  0  0  0
 17 39  1  0  0  0  0
 18 26  2  0  0  0  0
 18 40  1  0  0  0  0
 19 24  2  0  0  0  0
 19 41  1  0  0  0  0
 20 28  1  0  0  0  0
 20 42  1  0  0  0  0
 21 29  2  0  0  0  0
 21 43  1  0  0  0  0
 22 30  1  0  0  0  0
 22 44  1  0  0  0  0
 23 31  2  0  0  0  0
 23 45  1  0  0  0  0
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 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
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 28 32  2  0  0  0  0
 28 50  1  0  0  0  0
 29 32  1  0  0  0  0
 29 51  1  0  0  0  0
 30 33  2  0  0  0  0
 30 52  1  0  0  0  0
 31 33  1  0  0  0  0
 31 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69895287

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
587

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gQAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAAAB9AAAHQAYAAAADCjBHgw/0JbIEACiAzRnZACChC0xEqAZ2KA4dJiIaOLA2dGUJAhokALIyCcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[5-(4-fluorophenyl)-3-phenyl-triazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
4-[5-(4-fluorophenyl)-3-phenyl-4-triazolyl]-N-[(1S)-1-phenylethyl]-2-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[5-(4-fluorophenyl)-3-phenyltriazol-4-yl]-<I>N</I>-[(1<I>S</I>)-1-phenylethyl]pyrimidin-2-amine

> <PUBCHEM_IUPAC_NAME>
4-[5-(4-fluorophenyl)-3-phenyltriazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[5-(4-fluorophenyl)-3-phenyl-1,2,3-triazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[5-(4-fluorophenyl)-3-phenyl-triazol-4-yl]pyrimidin-2-yl]-[(1S)-1-phenylethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H21FN6/c1-18(19-8-4-2-5-9-19)29-26-28-17-16-23(30-26)25-24(20-12-14-21(27)15-13-20)31-32-33(25)22-10-6-3-7-11-22/h2-18H,1H3,(H,28,29,30)/t18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QVHDSJRYMHOWOV-SFHVURJKSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
436.18117286

> <PUBCHEM_MOLECULAR_FORMULA>
C26H21FN6

> <PUBCHEM_MOLECULAR_WEIGHT>
436.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=C1)NC2=NC=CC(=N2)C3=C(N=NN3C4=CC=CC=C4)C5=CC=C(C=C5)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C1=CC=CC=C1)NC2=NC=CC(=N2)C3=C(N=NN3C4=CC=CC=C4)C5=CC=C(C=C5)F

> <PUBCHEM_CACTVS_TPSA>
68.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.18117286

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  17  8
10  18  8
12  19  8
15  20  8
15  21  8
16  22  8
16  23  8
17  25  8
18  26  8
19  24  8
2  6  8
2  9  8
20  28  8
21  29  8
22  30  8
23  31  8
25  27  8
26  27  8
28  32  8
29  32  8
8  3  5
30  33  8
31  33  8
4  12  8
4  14  8
5  11  8
5  6  8
7  14  8
7  24  8
9  11  8

$$$$