66622213
  -OEChem-04262405222D

 42 44  0     1  0  0  0  0  0999 V2000
    6.0010   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.1300    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 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  3 34  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  2  0  0  0  0
  5 19  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  2  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66622213

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
408

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAQAAAADCjBmgQ8wJLIEACoAjV3VACCgCA1AiAI2KE4dNgIYPLA1ZGUIQhglADIyYcYiMCOQAAAAAAAACCAAAAAAAAAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18N4O/c20-16-5-1-2-6-17(16)23-19(24)14-9-7-13(8-10-14)18(21)15-4-3-11-22-12-15/h1-12,18H,20-21H2,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
WTXOQJUEGXOVFT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
318.14806121

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
318.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)C(C3=CN=CC=C3)N

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

> <PUBCHEM_CACTVS_TPSA>
94

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.14806121

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  13  8
11  12  8
11  13  8
14  18  8
17  19  8
17  20  8
18  21  8
19  22  8
6  2  3
20  23  8
22  24  8
23  24  8
4  16  8
4  21  8
7  10  8
7  9  8
8  14  8
8  16  8
9  12  8

$$$$