9576686
  -OEChem-05112409592D

 42 44  0     0  0  0  0  0  0999 V2000
    9.7942   -2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 24  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 35  1  0  0  0  0
  4  9  2  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 16  2  0  0  0  0
 11 27  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 14 28  1  0  0  0  0
 15 22  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9576686

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
592

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAHgAYAAAADAyBmAAywILiAACoA6VyUACSBAAhAgAYiAEwZNgIICLAkZGEIAhgnADIyYcQgIAOAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[(2E)-2-(6-oxo-3-phenyl-cyclohexa-2,4-dien-1-ylidene)hydrazino]phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[(2E)-2-(6-oxo-3-phenyl-1-cyclohexa-2,4-dienylidene)hydrazinyl]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[(2<I>E</I>)-2-(6-oxo-3-phenylcyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[(2E)-2-(6-oxo-3-phenylcyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[(2E)-2-(6-oxidanylidene-3-phenyl-cyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[(N'E)-N'-(6-keto-3-phenyl-cyclohexa-2,4-dien-1-ylidene)hydrazino]phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17N3O2/c1-14(24)21-17-8-10-18(11-9-17)22-23-19-13-16(7-12-20(19)25)15-5-3-2-4-6-15/h2-13,22H,1H3,(H,21,24)/b23-19+

> <PUBCHEM_IUPAC_INCHIKEY>
KKCNUOUPGMLFTR-FCDQGJHFSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
331.132076794

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
331.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC=C(C=C1)NN=C2C=C(C=CC2=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC=C(C=C1)N/N=C/2\C=C(C=CC2=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
70.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.132076794

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  17  8
10  18  8
12  19  8
12  20  8
14  21  8
15  22  8
17  19  8
18  20  8
21  23  8
22  23  8
7  14  8
7  15  8

$$$$