4253032
  -OEChem-04262421232D

 57 61  0     0  0  0  0  0  0999 V2000
    8.9282    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.2500    0.0000 C   0  0  0  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
    2.8660   -1.2500    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
   12.3923   -2.7500    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
    9.3267    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4 18  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  9  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 44  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 45  1  0  0  0  0
 21 26  2  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 28  1  0  0  0  0
 23 48  1  0  0  0  0
 24 29  2  0  0  0  0
 24 49  1  0  0  0  0
 25 30  2  0  0  0  0
 25 50  1  0  0  0  0
 26 30  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 31  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4253032

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAAAB9AAAHAAAAAAADAjBHwQ/sJcIEACgAzZnZACCgCkxAqAJ2CA4ZJiIKOLA2dGEJAhogALIyCcQgMAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenyl-4-(1-piperidyl)-6-[5-(p-tolyl)-3-pyridyl]pyrimidine

> <PUBCHEM_IUPAC_CAS_NAME>
4-[5-(4-methylphenyl)-3-pyridinyl]-2-phenyl-6-(1-piperidinyl)pyrimidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[5-(4-methylphenyl)pyridin-3-yl]-2-phenyl-6-piperidin-1-ylpyrimidine

> <PUBCHEM_IUPAC_NAME>
4-[5-(4-methylphenyl)pyridin-3-yl]-2-phenyl-6-piperidin-1-ylpyrimidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[5-(4-methylphenyl)pyridin-3-yl]-2-phenyl-6-piperidin-1-yl-pyrimidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenyl-4-piperidino-6-[5-(p-tolyl)-3-pyridyl]pyrimidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H26N4/c1-20-10-12-21(13-11-20)23-16-24(19-28-18-23)25-17-26(31-14-6-3-7-15-31)30-27(29-25)22-8-4-2-5-9-22/h2,4-5,8-13,16-19H,3,6-7,14-15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VJMKTLNHOHHYOC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
406.21574685

> <PUBCHEM_MOLECULAR_FORMULA>
C27H26N4

> <PUBCHEM_MOLECULAR_WEIGHT>
406.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=CC(=CN=C2)C3=CC(=NC(=N3)C4=CC=CC=C4)N5CCCCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=CC(=CN=C2)C3=CC(=NC(=N3)C4=CC=CC=C4)N5CCCCC5

> <PUBCHEM_CACTVS_TPSA>
41.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.21574685

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
10  11  8
11  12  8
14  16  8
14  18  8
15  20  8
15  21  8
16  17  8
17  22  8
19  23  8
19  24  8
2  10  8
2  13  8
20  25  8
21  26  8
23  28  8
24  29  8
25  30  8
26  30  8
27  28  8
27  29  8
3  12  8
3  13  8
4  18  8
4  22  8

$$$$