67851583
  -OEChem-05132415382D

 43 45  0     0  0  0  0  0  0999 V2000
    8.5991   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  2  0  0  0  0
  3 23  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  6 23  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 23  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 24  1  0  0  0  0
 21 37  1  0  0  0  0
 22 25  2  0  0  0  0
 22 38  1  0  0  0  0
 24 26  2  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
M  END
> <PUBCHEM_COMPOUND_CID>
67851583

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
647

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAQAAAADAiBmAQyAIPAAACIAiVSUACCAAAkAgAIiAGIBMgIYDKAlTGQIQBghgCIiYcYiICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(Z)-[(5Z)-5-benzylidene-1-methyl-3,6-dioxo-piperazin-2-ylidene]methyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(Z)-[(5Z)-1-methyl-3,6-dioxo-5-(phenylmethylene)-2-piperazinylidene]methyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(<I>Z</I>)-[(5<I>Z</I>)-5-benzylidene-1-methyl-3,6-dioxopiperazin-2-ylidene]methyl]benzamide

> <PUBCHEM_IUPAC_NAME>
2-[(Z)-[(5Z)-5-benzylidene-1-methyl-3,6-dioxopiperazin-2-ylidene]methyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(Z)-[(5Z)-1-methyl-3,6-bis(oxidanylidene)-5-(phenylmethylidene)piperazin-2-ylidene]methyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(Z)-[(5Z)-5-benzal-3,6-diketo-1-methyl-piperazin-2-ylidene]methyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17N3O3/c1-23-17(12-14-9-5-6-10-15(14)18(21)24)19(25)22-16(20(23)26)11-13-7-3-2-4-8-13/h2-12H,1H3,(H2,21,24)(H,22,25)/b16-11-,17-12-

> <PUBCHEM_IUPAC_INCHIKEY>
MUTGFHLPWKHJET-LSQIQBGYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
347.12699141

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
347.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=CC2=CC=CC=C2C(=O)N)C(=O)NC(=CC3=CC=CC=C3)C1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1/C(=C\C2=CC=CC=C2C(=O)N)/C(=O)N/C(=C\C3=CC=CC=C3)/C1=O

> <PUBCHEM_CACTVS_TPSA>
92.5

> <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>
12  15  8
12  17  8
15  18  8
16  21  8
16  22  8
17  19  8
18  20  8
19  20  8
21  24  8
22  25  8
24  26  8
25  26  8
4  7  8
4  9  8
5  11  8
5  8  8
7  11  8
8  9  8

$$$$