60306468
  -OEChem-04192410232D

 52 54  0     1  0  0  0  0  0999 V2000
    8.9282   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 36  1  0  0  0  0
  4 16  1  0  0  0  0
  4 26  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  2  0  0  0  0
 20 45  1  0  0  0  0
 21 25  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60306468

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
435

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAQAAAADAjBngQ+wJPIEACoAzV3VACCgCAxAiAI2CE4dJgIYPLAkZGUIAhglADIyAcYiYCeAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[benzyl(methyl)amino]phenyl]-4-(2-pyridyl)butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[methyl-(phenylmethyl)amino]phenyl]-4-(2-pyridinyl)butanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[benzyl(methyl)amino]phenyl]-4-pyridin-2-ylbutanamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[benzyl(methyl)amino]phenyl]-4-pyridin-2-ylbutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[methyl-(phenylmethyl)amino]phenyl]-4-pyridin-2-yl-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[benzyl(methyl)amino]phenyl]-4-(2-pyridyl)butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25N3O/c1-26(18-19-10-3-2-4-11-19)22-15-6-5-14-21(22)25-23(27)16-9-13-20-12-7-8-17-24-20/h2-8,10-12,14-15,17H,9,13,16,18H2,1H3,(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
ZNEYHYILQUTODE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
359.199762429

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
359.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC1=CC=CC=C1)C2=CC=CC=C2NC(=O)CCCC3=CC=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC1=CC=CC=C1)C2=CC=CC=C2NC(=O)CCCC3=CC=CC=N3

> <PUBCHEM_CACTVS_TPSA>
45.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.199762429

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  19  8
12  20  8
13  17  8
15  18  8
16  21  8
17  18  8
19  22  8
20  23  8
21  25  8
22  24  8
23  24  8
25  27  8
26  27  8
4  16  8
4  26  8
5  13  8
5  9  8
9  15  8

$$$$