67601628
  -OEChem-05112418332D

 43 45  0     0  0  0  0  0  0999 V2000
    5.4641    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 19  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 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  6 19  1  0  0  0  0
  6 26  1  0  0  0  0
  6 37  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  2  0  0  0  0
 11 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67601628

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
632

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAQAAAADAiBmAQyAILAAACIAiVSUACCAAAkAgAIiIGIBMgIYDKAlTGUIQhghgCIiYcYiICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(Z)-[(5Z)-5-benzylidene-3,6-dioxo-piperazin-2-ylidene]methyl]-N-methyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(Z)-[(5Z)-3,6-dioxo-5-(phenylmethylene)-2-piperazinylidene]methyl]-N-methylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(<I>Z</I>)-[(5<I>Z</I>)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-<I>N</I>-methylbenzamide

> <PUBCHEM_IUPAC_NAME>
2-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-N-methylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(Z)-[(5Z)-3,6-bis(oxidanylidene)-5-(phenylmethylidene)piperazin-2-ylidene]methyl]-N-methyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(Z)-[(5Z)-5-benzal-3,6-diketo-piperazin-2-ylidene]methyl]-N-methyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17N3O3/c1-21-18(24)15-10-6-5-9-14(15)12-17-20(26)22-16(19(25)23-17)11-13-7-3-2-4-8-13/h2-12H,1H3,(H,21,24)(H,22,26)(H,23,25)/b16-11-,17-12-

> <PUBCHEM_IUPAC_INCHIKEY>
QEXJYHFLJKHWEV-LSQIQBGYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
347.12699141

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
347.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(=O)C1=CC=CC=C1C=C2C(=O)NC(=CC3=CC=CC=C3)C(=O)N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(=O)C1=CC=CC=C1/C=C\2/C(=O)N/C(=C\C3=CC=CC=C3)/C(=O)N2

> <PUBCHEM_CACTVS_TPSA>
87.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.12699141

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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  17  8
15  18  8
16  21  8
16  22  8
17  20  8
18  20  8
21  23  8
22  24  8
23  25  8
24  25  8
4  13  8
4  7  8
5  10  8
5  12  8
7  12  8
8  11  8
8  15  8

$$$$