2093195
  -OEChem-04242422152D

 54 58  0     0  0  0  0  0  0999 V2000
    3.8000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  4 23  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 27  2  0  0  0  0
 23 45  1  0  0  0  0
 24 27  1  0  0  0  0
 24 46  1  0  0  0  0
 25 29  1  0  0  0  0
 25 47  1  0  0  0  0
 26 30  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2093195

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
593

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAACx/AAAHgAAAAAADAjBngQ/0PcIEACoAzV3dACCgCk1AqAJ2CE4ZNiIaPLA3dGUJQhohgLIyacciMCOwAAAAAACAACAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(p-tolyl)-4-quinolyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[2-(4-methylphenyl)-4-quinolinyl]-[4-(2-pyrimidinyl)-1-piperazinyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(4-methylphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_NAME>
[2-(4-methylphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(4-methylphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(p-tolyl)-4-quinolyl]-[4-(2-pyrimidyl)piperazino]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H23N5O/c1-18-7-9-19(10-8-18)23-17-21(20-5-2-3-6-22(20)28-23)24(31)29-13-15-30(16-14-29)25-26-11-4-12-27-25/h2-12,17H,13-16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BESCHBVTVJFEFE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
409.19026037

> <PUBCHEM_MOLECULAR_FORMULA>
C25H23N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
409.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)N4CCN(CC4)C5=NC=CC=N5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)N4CCN(CC4)C5=NC=CC=N5

> <PUBCHEM_CACTVS_TPSA>
62.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.19026037

> <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>
12  14  8
12  15  8
14  16  8
14  18  8
15  17  8
16  20  8
18  21  8
19  25  8
19  26  8
20  22  8
21  22  8
23  27  8
24  27  8
25  29  8
26  30  8
28  29  8
28  30  8
4  13  8
4  23  8
5  13  8
5  24  8
6  16  8
6  17  8

$$$$