46496286
  -OEChem-05042412062D

 45 47  0     0  0  0  0  0  0999 V2000
    6.3301    6.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -6.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -7.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 38  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  2  0  0  0  0
  7 27  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 27  1  0  0  0  0
 23 25  1  0  0  0  0
 23 28  1  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  2  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46496286

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgIYAAAADArBniQywJLqEACoAzVzVACSgCAlByAamCEwZtgIIPLBl5GEIQhgnADIyYcYiQCeDAAAAAAAAAAYAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(4-chlorobenzoyl)amino]-N-[(E)-(6-methyl-2-pyridyl)methyleneamino]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(4-chlorophenyl)-oxomethyl]amino]-N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(4-chlorobenzoyl)amino]-<I>N</I>-[(<I>E</I>)-(6-methylpyridin-2-yl)methylideneamino]benzamide

> <PUBCHEM_IUPAC_NAME>
4-[(4-chlorobenzoyl)amino]-N-[(E)-(6-methylpyridin-2-yl)methylideneamino]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(4-chlorophenyl)carbonylamino]-N-[(E)-(6-methylpyridin-2-yl)methylideneamino]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(4-chlorobenzoyl)amino]-N-[(E)-(6-methyl-2-pyridyl)methyleneamino]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17ClN4O2/c1-14-3-2-4-19(24-14)13-23-26-21(28)16-7-11-18(12-8-16)25-20(27)15-5-9-17(22)10-6-15/h2-13H,1H3,(H,25,27)(H,26,28)/b23-13+

> <PUBCHEM_IUPAC_INCHIKEY>
XRCWVAXFSKMDOA-YDZHTSKRSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
392.1040035

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
392.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=CC=C1)C=NNC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=CC=C1)/C=N/NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)Cl

> <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  12  8
11  13  8
14  17  8
14  18  8
17  19  8
18  20  8
19  21  8
20  21  8
22  24  8
23  25  8
24  26  8
25  26  8
6  22  8
6  23  8
8  10  8
8  11  8
9  12  8
9  13  8

$$$$