70655412
  -OEChem-04252410052D

 48 50  0     0  0  0  0  0  0999 V2000
    2.8660   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    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   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -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
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    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
    8.9282    4.2500    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
    9.7942    4.7500    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
    4.3860    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    3.0600    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
    9.7942    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.3700    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
  1 13  2  0  0  0  0
  2 22  2  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 44  1  0  0  0  0
  5 25  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70655412

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
492

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAQAAAADAjBmgQ+wJLIEACoAjV3VACCgCA1EiAI2KE4dNgIYPLAlZGUIQhglgDIyYcYiECOQAACAAAAAACAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5-dimethyl-N-[[4-(3-pyridylcarbamoyl)phenyl]methyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3,5-dimethyl-N-[[4-[oxo-(3-pyridinylamino)methyl]phenyl]methyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,5-dimethyl-<I>N</I>-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]benzamide

> <PUBCHEM_IUPAC_NAME>
3,5-dimethyl-N-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5-dimethyl-N-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5-dimethyl-N-[4-(3-pyridylcarbamoyl)benzyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21N3O2/c1-15-10-16(2)12-19(11-15)21(26)24-13-17-5-7-18(8-6-17)22(27)25-20-4-3-9-23-14-20/h3-12,14H,13H2,1-2H3,(H,24,26)(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
GZMNUOUMVLIEIV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
359.16337692

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
359.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC(=C1)C(=O)NCC2=CC=C(C=C2)C(=O)NC3=CN=CC=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC(=C1)C(=O)NCC2=CC=C(C=C2)C(=O)NC3=CN=CC=C3)C

> <PUBCHEM_CACTVS_TPSA>
71.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.16337692

> <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>
10  11  8
10  14  8
15  18  8
16  19  8
17  18  8
17  19  8
23  24  8
23  25  8
24  26  8
26  27  8
5  25  8
5  27  8
7  15  8
7  16  8
8  11  8
8  12  8
9  12  8
9  14  8

$$$$