71925588
  -OEChem-05112416132D

 37 39  0     1  0  0  0  0  0999 V2000
    3.7320    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  2  0  0  0  0
  3 16  2  0  0  0  0
  3 21  1  0  0  0  0
  4 17  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71925588

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
295

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAAB8AAAHAAQAAAADCjBGgQ/sJbIEACgAjJnZACCgCkxAqAJ2KA4ZJiIKOLA2dGEJAhokALIyCcQgMAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(4-pyrimidin-5-ylphenyl)ethyl]pyridin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-[4-(5-pyrimidinyl)phenyl]ethyl]-2-pyridinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-(4-pyrimidin-5-ylphenyl)ethyl]pyridin-2-amine

> <PUBCHEM_IUPAC_NAME>
N-[1-(4-pyrimidin-5-ylphenyl)ethyl]pyridin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-(4-pyrimidin-5-ylphenyl)ethyl]pyridin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-pyridyl-[1-[4-(5-pyrimidyl)phenyl]ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N4/c1-13(21-17-4-2-3-9-20-17)14-5-7-15(8-6-14)16-10-18-12-19-11-16/h2-13H,1H3,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
ALPUEKWUEQMCIN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
276.137496527

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N4

> <PUBCHEM_MOLECULAR_WEIGHT>
276.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=C(C=C1)C2=CN=CN=C2)NC3=CC=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=C(C=C1)C2=CN=CN=C2)NC3=CC=CC=N3

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.137496527

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  11  8
10  12  8
13  15  8
14  16  8
14  17  8
15  18  8
18  20  8
19  20  8
2  13  8
2  19  8
3  16  8
3  21  8
4  17  8
4  21  8
5  7  3
6  8  8
6  9  8
8  11  8
9  12  8

$$$$