9577105
  -OEChem-05132404332D

 33 34  0     0  0  0  0  0  0999 V2000
    3.7320    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 27  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9577105

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
401

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAYAAAADAyBkAQywILiAACoA6RyQACSBAAhAgAYiIEYZNgIICLAkZGEIAhgmABIyYcQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4E)-2-methyl-4-[[4-(methylamino)phenyl]hydrazono]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(4E)-2-methyl-4-[[4-(methylamino)phenyl]hydrazinylidene]-1-cyclohexa-2,5-dienone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>E</I>)-2-methyl-4-[[4-(methylamino)phenyl]hydrazinylidene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_NAME>
(4E)-2-methyl-4-[[4-(methylamino)phenyl]hydrazinylidene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4E)-2-methyl-4-[[4-(methylamino)phenyl]hydrazinylidene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4E)-2-methyl-4-[[4-(methylamino)phenyl]hydrazono]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15N3O/c1-10-9-13(7-8-14(10)18)17-16-12-5-3-11(15-2)4-6-12/h3-9,15-16H,1-2H3/b17-13+

> <PUBCHEM_IUPAC_INCHIKEY>
WYWPVVDSGAGATG-GHRIWEEISA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
241.121512110

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
241.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NNC2=CC=C(C=C2)NC)C=CC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C/C(=N/NC2=CC=C(C=C2)NC)/C=CC1=O

> <PUBCHEM_CACTVS_TPSA>
53.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
241.121512110

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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
5  10  8
5  9  8
6  11  8
6  12  8
9  11  8

$$$$