6887948
  -OEChem-04232422082D

 34 35  0     0  0  0  0  0  0999 V2000
    8.0622    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.2500    0.0000 N   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
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7500    0.0000 C   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
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 34  1  0  0  0  0
  6 20  2  0  0  0  0
  7 21  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 18 22  2  0  0  0  0
 18 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
6887948

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
439

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAcAAAADAjBmgQ8wJJ6UACpAjV3VwCSgCA1AiA62CE4ZNoIIHLAlZGEIQhgiADIyYcUgAAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-4-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>E</I>)-[(<I>E</I>)-3-(3-nitrophenyl)prop-2-enylidene]amino]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]isonicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12N4O3/c20-15(13-6-9-16-10-7-13)18-17-8-2-4-12-3-1-5-14(11-12)19(21)22/h1-11H,(H,18,20)/b4-2+,17-8+

> <PUBCHEM_IUPAC_INCHIKEY>
ALVBNBDHRRMTDX-RJMXLKIRSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
296.09094026

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
296.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)[N+](=O)[O-])C=CC=NNC(=O)C2=CC=NC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)[N+](=O)[O-])/C=C/C=N/NC(=O)C2=CC=NC=C2

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.09094026

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
10  12  8
11  13  8
12  13  8
15  17  8
15  18  8
17  21  8
18  22  8
7  21  8
7  22  8
8  11  8
8  9  8
9  10  8

$$$$