68850711
  -OEChem-05142407572D

 47 49  0     0  0  0  0  0  0999 V2000
    6.8671    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.8671    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
    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
    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
    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
    6.8671    2.0000    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
    5.1350    4.0000    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
    6.8671    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5000    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    5.0000    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
    3.4030   -5.0000    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
    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
    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
    6.5380   -0.8100    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
    3.7320   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.3100    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
    2.8660   -5.3100    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
    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 16  2  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  4 35  1  0  0  0  0
  5 19  1  0  0  0  0
  5 25  2  0  0  0  0
  6 21  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  2  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  2  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 17 22  2  0  0  0  0
 17 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 23 26  1  0  0  0  0
 23 41  1  0  0  0  0
 24 27  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68850711

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
504

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAQAAAADAjBmgQ+wJPIEACoAjV3VACCgCA1EiAI2CE4dNgIYPLAlZGUIQhglgDIyYcYiACOQAAAAAAAACCAAAAAAAAAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N4O2/c1-15(26)25(18-5-4-12-23-13-18)14-16-8-10-17(11-9-16)21(27)24-20-7-3-2-6-19(20)22/h2-13H,14,22H2,1H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
HINXSKPIZAJINV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
360.15862589

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
360.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N(CC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2N)C3=CN=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N(CC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2N)C3=CN=CC=C3

> <PUBCHEM_CACTVS_TPSA>
88.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.15862589

> <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  14  8
11  13  8
11  14  8
12  17  8
12  19  8
17  22  8
18  21  8
18  23  8
21  24  8
22  25  8
23  26  8
24  27  8
26  27  8
5  19  8
5  25  8
8  10  8
8  9  8
9  13  8

$$$$