69361731
  -OEChem-05142406082D

 46 48  0     0  0  0  0  0  0999 V2000
    6.0010   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 15  2  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5  9  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 19  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  2  0  0  0  0
 18 33  1  0  0  0  0
 19 23  2  0  0  0  0
 20 25  1  0  0  0  0
 20 34  1  0  0  0  0
 21 26  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69361731

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
519

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAQAAAADAyBmAIyxoLABACIAqVSUACCCAAlIgAIiAEGfMgMZjrEtZuUMahk1BHI6cec3MLOIAAAQAACACBAAACAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-amino-6-(3-aminobenzoyl)phenyl]-4-methoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-amino-6-[(3-aminophenyl)-oxomethyl]phenyl]-4-methoxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-amino-6-(3-aminobenzoyl)phenyl]-4-methoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-amino-6-(3-aminobenzoyl)phenyl]-4-methoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-aminophenyl)carbonyl-6-azanyl-phenyl]-4-methoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-amino-6-(3-aminobenzoyl)phenyl]-4-methoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N3O3/c1-27-16-10-8-13(9-11-16)21(26)24-19-17(6-3-7-18(19)23)20(25)14-4-2-5-15(22)12-14/h2-12H,22-23H2,1H3,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
IQNGARBOSOHTBL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
361.14264148

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
361.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C(=O)NC2=C(C=CC=C2N)C(=O)C3=CC(=CC=C3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C(=O)NC2=C(C=CC=C2N)C(=O)C3=CC(=CC=C3)N

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.14264148

> <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>
11  17  8
11  18  8
12  14  8
13  14  8
16  20  8
16  21  8
17  19  8
18  22  8
19  23  8
20  25  8
21  26  8
22  23  8
24  25  8
24  26  8
7  8  8
7  9  8
8  12  8
9  13  8

$$$$