53206458
  -OEChem-05142403202D

 45 47  0     0  0  0  0  0  0999 V2000
    9.7942    3.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 36  1  0  0  0  0
  6 17  2  0  0  0  0
  7 27  2  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  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 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  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 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53206458

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
569

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgIYAAAADArBmiQ+wJLqEACoAzV3VACSgCA1ByAa2CE4ZtgIIPrB15GEIYhgnADIyccYiACOBAAAAAACAAAIAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(4-chlorobenzoyl)amino]-N-[(E)-1-(4-pyridyl)ethylideneamino]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(4-chlorophenyl)-oxomethyl]amino]-N-[(E)-1-pyridin-4-ylethylideneamino]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(4-chlorobenzoyl)amino]-<I>N</I>-[(<I>E</I>)-1-pyridin-4-ylethylideneamino]benzamide

> <PUBCHEM_IUPAC_NAME>
2-[(4-chlorobenzoyl)amino]-N-[(E)-1-pyridin-4-ylethylideneamino]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4-chlorophenyl)carbonylamino]-N-[(E)-1-pyridin-4-ylethylideneamino]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(4-chlorobenzoyl)amino]-N-[(E)-1-(4-pyridyl)ethylideneamino]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17ClN4O2/c1-14(15-10-12-23-13-11-15)25-26-21(28)18-4-2-3-5-19(18)24-20(27)16-6-8-17(22)9-7-16/h2-13H,1H3,(H,24,27)(H,26,28)/b25-14+

> <PUBCHEM_IUPAC_INCHIKEY>
RGPNMWFLDDVKBB-AFUMVMLFSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
392.1040035

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
392.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NNC(=O)C1=CC=CC=C1NC(=O)C2=CC=C(C=C2)Cl)C3=CC=NC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=N\NC(=O)C1=CC=CC=C1NC(=O)C2=CC=C(C=C2)Cl)/C3=CC=NC=C3

> <PUBCHEM_CACTVS_TPSA>
83.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.1040035

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  15  8
11  16  8
12  19  8
12  20  8
15  16  8
18  25  8
18  26  8
19  21  8
20  22  8
21  24  8
22  24  8
25  27  8
26  28  8
7  27  8
7  28  8
8  10  8
8  9  8
9  11  8

$$$$