72506167
  -OEChem-04262417202D

 50 53  0     1  0  0  0  0  0999 V2000
   10.9434    1.5823    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    2.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    3.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    3.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7694    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    2.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    2.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269    3.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8334    3.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2981    1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7844    2.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2492    1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9923    1.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815    2.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    1.9619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -1.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418    3.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662    3.5933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120    2.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7044    3.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8374    1.1163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2452    3.2843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3781    0.6157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  2  0  0  0  0
  7 13  2  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 38  1  0  0  0  0
 19 24  2  0  0  0  0
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 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 27  1  0  0  0  0
 21 43  1  0  0  0  0
 22 28  2  0  0  0  0
 22 44  1  0  0  0  0
 23 26  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72506167

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
494

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gQAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB9AAAHQAYAAAADCjBHgw3sJbIEACiAyZjZACChC0xkqAZ2KA4dJiIaKLA2dGUJAhokALIyCcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[3-ethyl-5-(4-fluorophenyl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
6-[3-ethyl-5-(4-fluorophenyl)-4-triazolyl]-N-(1-phenylethyl)-4-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[3-ethyl-5-(4-fluorophenyl)triazol-4-yl]-<I>N</I>-(1-phenylethyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
6-[3-ethyl-5-(4-fluorophenyl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[3-ethyl-5-(4-fluorophenyl)-1,2,3-triazol-4-yl]-N-(1-phenylethyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[6-[3-ethyl-5-(4-fluorophenyl)triazol-4-yl]pyrimidin-4-yl]-(1-phenylethyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21FN6/c1-3-29-22(21(27-28-29)17-9-11-18(23)12-10-17)19-13-20(25-14-24-19)26-15(2)16-7-5-4-6-8-16/h4-15H,3H2,1-2H3,(H,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
HDGGFQIXHPEBFV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
388.18117286

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21FN6

> <PUBCHEM_MOLECULAR_WEIGHT>
388.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(=C(N=N1)C2=CC=C(C=C2)F)C3=CC(=NC=N3)NC(C)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C(=C(N=N1)C2=CC=C(C=C2)F)C3=CC(=NC=N3)NC(C)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
68.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.18117286

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  18  8
10  19  8
12  16  8
13  16  8
17  21  8
17  22  8
18  23  8
19  24  8
2  4  8
2  9  8
21  27  8
22  28  8
23  26  8
24  26  8
27  29  8
28  29  8
4  5  8
5  11  8
6  12  8
6  25  8
7  13  8
7  25  8
8  15  3
9  11  8

$$$$