69894361
  -OEChem-04252413202D

 52 55  0     1  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
    8.3342    0.2921    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
    3.2874   -0.0443    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
    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
    9.2002    0.7921    0.0000 C   0  0  2  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
   10.0662    0.2921    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
    9.2002    1.7921    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
    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
   10.9323    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0662   -0.7079    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
    5.3008   -2.3497    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   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7983   -0.7079    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
    6.0439   -3.0189    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
    9.2002    0.1721    0.0000 H   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
    8.3342   -0.3279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8202    1.7921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2002    2.4121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5802    1.7921    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
    5.1992    2.1021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9323    1.4121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5293   -1.0179    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
    4.7111   -2.5413    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
   12.3352    0.6021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9323   -1.8279    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
   12.3352   -1.0179    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
    5.9150   -3.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
 10  3  1  1  0  0  0
  3 18  1  0  0  0  0
  3 34  1  0  0  0  0
  4 13  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  2  0  0  0  0
  6 12  1  0  0  0  0
  7 18  2  0  0  0  0
  7 24  1  0  0  0  0
  8 17  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 31  1  0  0  0  0
 11 17  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 24  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 28  1  0  0  0  0
 22 43  1  0  0  0  0
 23 29  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69894361

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gQAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB9AAAHQAYAAAADCjBHgw/kJbIEACiAzRnZACChC0xkqAZ2KA4dJiIaKLA2dGUJAhokALIyCcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22FN7/c1-15(16-5-3-2-4-6-16)26-22-25-13-11-19(27-22)21-20(28-29-30(21)14-12-24)17-7-9-18(23)10-8-17/h2-11,13,15H,12,14,24H2,1H3,(H,25,26,27)/t15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JBLRIXXEVDINKD-HNNXBMFYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
403.19207189

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22FN7

> <PUBCHEM_MOLECULAR_WEIGHT>
403.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=C1)NC2=NC=CC(=N2)C3=C(N=NN3CCN)C4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C1=CC=CC=C1)NC2=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>
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>
13  19  8
14  20  8
14  21  8
15  22  8
15  23  8
19  24  8
2  5  8
2  9  8
20  25  8
21  26  8
22  28  8
23  29  8
25  27  8
26  27  8
28  30  8
29  30  8
10  3  5
4  13  8
4  18  8
5  6  8
6  12  8
7  18  8
7  24  8
9  12  8

$$$$