10111777
  -OEChem-05132415352D

 52 55  0     0  0  0  0  0  0999 V2000
    7.7381   -3.3790    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565    0.6988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874   -0.0443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3342    0.2921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7874   -0.9104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6021    0.2921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4682    1.7921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    2.9641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8701    0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486    1.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7656   -0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7361    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5087   -1.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0662    0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2002    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    1.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9323    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4682    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7361    1.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3008   -2.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4598   -1.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6021    2.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7983    0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9323    1.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439   -3.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2029   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9950   -2.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6643    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7983    2.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6643    1.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682    1.6986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349    2.2909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6677   -0.1829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4648   -0.1829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5987    1.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8017    1.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779    1.9643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113    1.3720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3342   -0.3279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992    2.1021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   -2.5413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5887   -0.4561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6021    2.9121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7983   -0.3279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    2.1021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504    3.3790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150   -3.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7926   -1.5401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2012    0.4821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7983    2.9121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2012    2.1021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  4 39  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 18  1  0  0  0  0
  7 18  2  0  0  0  0
  7 22  1  0  0  0  0
  8 16  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  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 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 14 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
 16 38  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 19 22  2  0  0  0  0
 19 40  1  0  0  0  0
 20 25  1  0  0  0  0
 20 41  1  0  0  0  0
 21 26  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 28  1  0  0  0  0
 23 44  1  0  0  0  0
 24 29  2  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 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
M  END
> <PUBCHEM_COMPOUND_CID>
10111777

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
496

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gQAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB9AAAHQAYAAAADAjBHgw9kJbIEACiAzRnZACChC0xkqAZ2KA4dJiIaKLA2dGUJAhokALIyCcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[3-(2-aminoethyl)-5-(4-fluorophenyl)triazol-4-yl]pyrimidin-2-yl]-phenethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22FN7/c23-18-8-6-17(7-9-18)20-21(30(15-12-24)29-28-20)19-11-14-26-22(27-19)25-13-10-16-4-2-1-3-5-16/h1-9,11,14H,10,12-13,15,24H2,(H,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
NZTVGAFBOZFELZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
403.19207189

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22FN7

> <PUBCHEM_MOLECULAR_WEIGHT>
403.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCNC2=NC=CC(=N2)C3=C(N=NN3CCN)C4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCNC2=NC=CC(=N2)C3=C(N=NN3CCN)C4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
94.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.19207189

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
12  19  8
13  20  8
13  21  8
17  23  8
17  24  8
19  22  8
2  3  8
2  9  8
20  25  8
21  26  8
23  28  8
24  29  8
25  27  8
26  27  8
28  30  8
29  30  8
3  5  8
5  11  8
6  12  8
6  18  8
7  18  8
7  22  8
9  11  8

$$$$