70324773
  -OEChem-05072405302D

 45 47  0     0  0  0  0  0  0999 V2000
    6.0010   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  2  0  0  0  0
  4 22  1  0  0  0  0
  5 20  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 34  1  0  0  0  0
 18 22  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70324773

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
422

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAQAAAADAjBmgQ+wJLIEACoAjV3VACCgCA1EiAI2KE4dNgIYHLAlZGUIQhglADIyYcYiACOQAAAAAAAACCAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-aminophenyl)-4-[[(4-methyl-3-pyridyl)amino]methyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-aminophenyl)-4-[[(4-methyl-3-pyridinyl)amino]methyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-aminophenyl)-4-[[(4-methylpyridin-3-yl)amino]methyl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-(2-aminophenyl)-4-[[(4-methylpyridin-3-yl)amino]methyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-aminophenyl)-4-[[(4-methylpyridin-3-yl)amino]methyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-aminophenyl)-4-[[(4-methyl-3-pyridyl)amino]methyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N4O/c1-14-10-11-22-13-19(14)23-12-15-6-8-16(9-7-15)20(25)24-18-5-3-2-4-17(18)21/h2-11,13,23H,12,21H2,1H3,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
FCAVQEFPYVUVOM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
332.16371127

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
332.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=NC=C1)NCC2=CC=C(C=C2)C(=O)NC3=CC=CC=C3N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=NC=C1)NCC2=CC=C(C=C2)C(=O)NC3=CC=CC=C3N

> <PUBCHEM_CACTVS_TPSA>
80

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.16371127

> <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>
10  12  8
11  13  8
14  18  8
16  20  8
16  21  8
18  22  8
20  23  8
21  24  8
23  25  8
24  25  8
4  17  8
4  22  8
7  10  8
7  11  8
8  12  8
8  13  8
9  14  8
9  17  8

$$$$