10225857
  -OEChem-04242418182D

 57 61  0     1  0  0  0  0  0999 V2000
    7.1485   -3.9952    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    0.0826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445   -0.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125   -0.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -0.6606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978   -1.5266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    1.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6106    0.1759    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2804   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4766   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759   -1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464    0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6106    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190   -1.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3426    0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4766   -1.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    1.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    3.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    2.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8701   -1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   -2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125    1.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2086   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3426   -1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2086   -1.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -3.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    3.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4053   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6106   -0.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445   -0.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2305    1.1759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6106    1.7959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9906    1.1759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3426    0.7959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9396   -1.6341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095    1.4859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    1.5383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472    0.9549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550    3.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    2.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990   -1.0723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215   -3.1575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125    2.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7456   -0.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3426   -2.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7456   -1.6341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2029   -2.1563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254   -4.2415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417    4.1241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    4.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    3.8663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 36  1  0  0  0  0
  4 12  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  6 11  1  0  0  0  0
  7 15  2  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 35  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 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 16 25  2  0  0  0  0
 16 26  1  0  0  0  0
 17 28  1  0  0  0  0
 17 40  1  0  0  0  0
 18 29  2  0  0  0  0
 18 41  1  0  0  0  0
 19 27  2  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 33  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 31  1  0  0  0  0
 25 47  1  0  0  0  0
 26 32  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 34  2  0  0  0  0
 31 53  1  0  0  0  0
 32 34  1  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10225857

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
614

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gQAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAAAB9AAAHQAYAAAADCjBHgw/0JbIEACiAzRnZACChC0xEqAZ2KA4dJiIaOLA2dGUJAhokALIyCcQgMAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H23FN6/c1-18-8-14-23(15-9-18)34-26(25(32-33-34)21-10-12-22(28)13-11-21)24-16-17-29-27(31-24)30-19(2)20-6-4-3-5-7-20/h3-17,19H,1-2H3,(H,29,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
ZWMZLCJFYJBADX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
450.19682292

> <PUBCHEM_MOLECULAR_FORMULA>
C27H23FN6

> <PUBCHEM_MOLECULAR_WEIGHT>
450.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)N2C(=C(N=N2)C3=CC=C(C=C3)F)C4=NC(=NC=C4)NC(C)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)N2C(=C(N=N2)C3=CC=C(C=C3)F)C4=NC(=NC=C4)NC(C)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
68.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.19682292

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  17  8
10  18  8
12  19  8
13  20  8
13  21  8
16  25  8
16  26  8
17  28  8
18  29  8
19  27  8
2  5  8
2  9  8
20  23  8
21  24  8
22  23  8
22  24  8
25  31  8
26  32  8
28  30  8
29  30  8
31  34  8
32  34  8
4  12  8
4  15  8
5  6  8
6  11  8
7  15  8
7  27  8
8  14  3
9  11  8

$$$$