60250343
  -OEChem-05122414392D

 51 53  0     0  0  0  0  0  0999 V2000
    6.3301   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 35  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  4 41  1  0  0  0  0
  5 23  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60250343

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
409

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABwAAAHgAQAAAADCjBmgQ+wJPIEACoAjV3VACCgCAxAiAI2KE4dJgIYPLA0ZGUIAhglADIyAcYiQCOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[(1-methyl-4-piperidyl)amino]phenyl]-3-(3-pyridyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[(1-methyl-4-piperidinyl)amino]phenyl]-3-(3-pyridinyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[(1-methylpiperidin-4-yl)amino]phenyl]-3-pyridin-3-ylpropanamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[(1-methylpiperidin-4-yl)amino]phenyl]-3-pyridin-3-ylpropanamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[(1-methyl-4-piperidyl)amino]phenyl]-3-(3-pyridyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26N4O/c1-24-13-10-17(11-14-24)22-18-6-2-3-7-19(18)23-20(25)9-8-16-5-4-12-21-15-16/h2-7,12,15,17,22H,8-11,13-14H2,1H3,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
VWJAGKIFPZKSHC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
338.21066147

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
338.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC(CC1)NC2=CC=CC=C2NC(=O)CCC3=CN=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC(CC1)NC2=CC=CC=C2NC(=O)CCC3=CN=CC=C3

> <PUBCHEM_CACTVS_TPSA>
57.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.21066147

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  13  8
12  14  8
13  15  8
14  16  8
15  17  8
16  17  8
21  22  8
21  23  8
22  24  8
24  25  8
5  23  8
5  25  8

$$$$