5359717
  -OEChem-04162401022D

 36 38  0     0  0  0  0  0  0999 V2000
    2.0000    1.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2673    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7673    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    1.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    4.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    1.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    3.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -3.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -3.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 16  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  2  0  0  0  0
 12 19  1  0  0  0  0
 12 23  1  0  0  0  0
 13 21  1  0  0  0  0
 13 24  1  0  0  0  0
 14 20  2  0  0  0  0
 14 25  1  0  0  0  0
 15 20  1  0  0  0  0
 16 22  1  0  0  0  0
 16 27  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
5359717

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
538

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAcAAAADAyBmAAywIByQACpA6RyQwCSBAAgAgA4iAEgdNoIYLKAlZGAIABgmIAIyYcYiICOiAAAQAAQACAQAACAACAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1E)-1-[(4-methyl-2-nitro-phenyl)hydrazono]naphthalen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1E)-1-[(4-methyl-2-nitrophenyl)hydrazinylidene]-2-naphthalenone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>E</I>)-1-[(4-methyl-2-nitrophenyl)hydrazinylidene]naphthalen-2-one

> <PUBCHEM_IUPAC_NAME>
(1E)-1-[(4-methyl-2-nitrophenyl)hydrazinylidene]naphthalen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1E)-1-[(4-methyl-2-nitro-phenyl)hydrazinylidene]naphthalen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1E)-1-[(4-methyl-2-nitro-phenyl)hydrazono]naphthalen-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13N3O3/c1-11-6-8-14(15(10-11)20(22)23)18-19-17-13-5-3-2-4-12(13)7-9-16(17)21/h2-10,18H,1H3/b19-17+

> <PUBCHEM_IUPAC_INCHIKEY>
ATXLALDFCMZNHY-HTXNQAPBSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
307.09569129

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
307.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)NN=C2C(=O)C=CC3=CC=CC=C32)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)N/N=C\2/C(=O)C=CC3=CC=CC=C32)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
87.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.09569129

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  11  8
10  18  8
11  17  8
12  17  8
12  19  8
13  21  8
16  22  8
18  19  8
21  22  8
7  13  8
7  8  8
8  16  8

$$$$