60218336
  -OEChem-05092421002D

 60 63  0     0  0  0  0  0  0999 V2000
    6.3301   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    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
    7.1962   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 N   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
    9.7942   -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
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -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   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -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   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.2500    0.0000 C   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
    6.3301   -3.2500    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
   10.6603    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.2500    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
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    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
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    1.1423    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
   10.3312   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  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 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 22  1  0  0  0  0
  4 46  1  0  0  0  0
  5 24  2  0  0  0  0
  5 25  1  0  0  0  0
  6 27  1  0  0  0  0
  6 30  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 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  2  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 24  1  0  0  0  0
 20 49  1  0  0  0  0
 21 25  2  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 29 31  2  0  0  0  0
 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60218336

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8WLEAAAAAAAAB8AAAHgAQAAAADAjBngQ8wJPIEACoAzV3VACCgCAxAiAI2CE4dJgIYPLAkZGUIAhglADIyAcciICKAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-pyridyl)-N-[2-[4-[2-(4-pyridyl)ethyl]piperazin-1-yl]phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-pyridinyl)-N-[2-[4-(2-pyridin-4-ylethyl)-1-piperazinyl]phenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-pyridin-2-yl-<I>N</I>-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-pyridin-2-yl-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-pyridin-2-yl-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-pyridyl)-N-[2-[4-[2-(4-pyridyl)ethyl]piperazino]phenyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H29N5O/c31-25(9-8-22-5-3-4-13-27-22)28-23-6-1-2-7-24(23)30-19-17-29(18-20-30)16-12-21-10-14-26-15-11-21/h1-7,10-11,13-15H,8-9,12,16-20H2,(H,28,31)

> <PUBCHEM_IUPAC_INCHIKEY>
RHLKJPPWMMRINT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
415.23721057

> <PUBCHEM_MOLECULAR_FORMULA>
C25H29N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
415.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CCC2=CC=NC=C2)C3=CC=CC=C3NC(=O)CCC4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CCC2=CC=NC=C2)C3=CC=CC=C3NC(=O)CCC4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
61.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.23721057

> <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  17  8
15  18  8
16  20  8
16  21  8
17  19  8
18  19  8
20  24  8
21  25  8
27  28  8
28  29  8
29  31  8
30  31  8
5  24  8
5  25  8
6  27  8
6  30  8

$$$$