21352771
  -OEChem-05102422452D

 46 48  0     0  0  0  0  0  0999 V2000
    2.8660   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  0  0  0  0
  6 21  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 15  1  0  0  0  0
  9 30  1  0  0  0  0
 10 16  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 18 23  1  0  0  0  0
 18 35  1  0  0  0  0
 19 24  2  0  0  0  0
 19 36  1  0  0  0  0
 20 25  2  0  0  0  0
 20 37  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 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>
21352771

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
505

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAQAAAADAyBmAIyxoLABACIAiVSUACCCAAlIgAIiAEGfMgMZjLEtZuUMShk1BHI6Yec3ALOIAAAQAAAACBAAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-amino-N-[2-[(4-methoxybenzoyl)amino]phenyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-amino-N-[2-[[(4-methoxyphenyl)-oxomethyl]amino]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-amino-<I>N</I>-[2-[(4-methoxybenzoyl)amino]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME>
3-amino-N-[2-[(4-methoxybenzoyl)amino]phenyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-azanyl-N-[2-[(4-methoxyphenyl)carbonylamino]phenyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-amino-N-[2-(p-anisoylamino)phenyl]benzamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
ZXOQCTQDOPKFQB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <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=CC=CC=C2NC(=O)C3=CC(=CC=C3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2NC(=O)C3=CC(=CC=C3)N

> <PUBCHEM_CACTVS_TPSA>
93.4

> <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>
10  16  8
11  17  8
11  20  8
12  18  8
12  19  8
15  16  8
17  21  8
18  23  8
19  24  8
20  25  8
21  26  8
22  23  8
22  24  8
25  26  8
7  8  8
7  9  8
8  10  8
9  15  8

$$$$