46496200
  -OEChem-04262412402D

 45 47  0     0  0  0  0  0  0999 V2000
    8.9282    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    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
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0000    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
    7.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 38  1  0  0  0  0
  5 20  1  0  0  0  0
  5 22  2  0  0  0  0
  6 26  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 21  2  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  2  0  0  0  0
 20 26  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 27  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46496200

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAYAAAADAjBngQywJLqEACoAzVzVACSgCAlAiAamCEwZNgIIPLAlZGEIQhgnADIyYcciACOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-benzamido-N-[(E)-(6-methyl-2-pyridyl)methyleneamino]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-benzamido-N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-benzamido-<I>N</I>-[(<I>E</I>)-(6-methylpyridin-2-yl)methylideneamino]benzamide

> <PUBCHEM_IUPAC_NAME>
3-benzamido-N-[(E)-(6-methylpyridin-2-yl)methylideneamino]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-benzamido-N-[(E)-(6-methylpyridin-2-yl)methylideneamino]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-benzamido-N-[(E)-(6-methyl-2-pyridyl)methyleneamino]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18N4O2/c1-15-7-5-12-19(23-15)14-22-25-21(27)17-10-6-11-18(13-17)24-20(26)16-8-3-2-4-9-16/h2-14H,1H3,(H,24,26)(H,25,27)/b22-14+

> <PUBCHEM_IUPAC_INCHIKEY>
HOBVZSVTEAEPHS-HYARGMPZSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
358.14297583

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
358.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=CC=C1)C=NNC(=O)C2=CC(=CC=C2)NC(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=CC=C1)/C=N/NC(=O)C2=CC(=CC=C2)NC(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
83.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.14297583

> <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>
1

> <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  13  8
11  13  8
12  16  8
12  17  8
16  18  8
17  19  8
18  21  8
19  21  8
20  23  8
22  24  8
23  25  8
24  25  8
5  20  8
5  22  8
7  10  8
7  9  8
8  11  8
8  9  8

$$$$