12005480
  -OEChem-04182420462D

 33 35  0     0  0  0  0  0  0999 V2000
    3.7320   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -2.7847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -0.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -0.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -2.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 14  2  0  0  0  0
  9 21  1  0  0  0  0
 10 17  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 28  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12005480

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
429

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHgAYAAAADAzBngQ+wJJqEACoA7R3RACShCA3AiAY2CG4ZNgIIPLAlbGEIQhgmADIyYcYiAAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-5-(m-tolylhydrazono)quinolin-8-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5E)-5-[(3-methylphenyl)hydrazinylidene]-8-quinolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>E</I>)-5-[(3-methylphenyl)hydrazinylidene]quinolin-8-one

> <PUBCHEM_IUPAC_NAME>
(5E)-5-[(3-methylphenyl)hydrazinylidene]quinolin-8-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-5-[(3-methylphenyl)hydrazinylidene]quinolin-8-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-5-(m-tolylhydrazono)quinolin-8-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13N3O/c1-11-4-2-5-12(10-11)18-19-14-7-8-15(20)16-13(14)6-3-9-17-16/h2-10,18H,1H3/b19-14+

> <PUBCHEM_IUPAC_INCHIKEY>
XQRMBFYZADNHBV-XMHGGMMESA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
263.105862047

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
263.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)NN=C2C=CC(=O)C3=C2C=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)N/N=C/2\C=CC(=O)C3=C2C=CC=N3

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
263.105862047

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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
11  13  8
11  16  8
15  18  8
16  18  8
17  20  8
4  20  8
4  7  8
5  10  8
5  7  8
8  13  8
8  15  8

$$$$