3238892
  -OEChem-04252416362D

 59 63  0     0  0  0  0  0  0999 V2000
    3.8000    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  1  0  0  0  0
 16 43  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 44  1  0  0  0  0
 20 25  2  0  0  0  0
 20 45  1  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 22 26  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  0  0  0  0
 28 52  1  0  0  0  0
 29 31  2  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
 32 33  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3238892

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAACx/AAAHgAAAAAADAzhngY/9vMIFACoAzd3dACCiCk1IiAJ2CE+bNiMZvLEvZuWOSjsxhPI6aec2OOOoAAAAAACAABAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(4-ethoxyphenyl)-4-quinolyl]-[4-(2-pyridyl)piperazin-1-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[2-(4-ethoxyphenyl)-4-quinolinyl]-[4-(2-pyridinyl)-1-piperazinyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(4-ethoxyphenyl)quinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_NAME>
[2-(4-ethoxyphenyl)quinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(4-ethoxyphenyl)quinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-p-phenetyl-4-quinolyl)-[4-(2-pyridyl)piperazino]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H26N4O2/c1-2-33-21-12-10-20(11-13-21)25-19-23(22-7-3-4-8-24(22)29-25)27(32)31-17-15-30(16-18-31)26-9-5-6-14-28-26/h3-14,19H,2,15-18H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XZLOCXAETCREOE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
438.20557608

> <PUBCHEM_MOLECULAR_FORMULA>
C27H26N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
438.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)N4CCN(CC4)C5=CC=CC=N5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)N4CCN(CC4)C5=CC=CC=N5

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.20557608

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  16  8
13  14  8
13  15  8
14  17  8
14  19  8
15  18  8
16  20  8
17  22  8
19  24  8
20  25  8
21  27  8
21  28  8
22  26  8
23  25  8
24  26  8
27  29  8
28  30  8
29  31  8
30  31  8
5  12  8
5  23  8
6  17  8
6  18  8

$$$$