9648844
  -OEChem-05042408342D

 38 40  0     0  0  0  0  0  0999 V2000
    2.0000   -1.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    5.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    4.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    4.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.9206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    4.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    4.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -1.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    5.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  2  0  0  0  0
  4 15  2  0  0  0  0
  4 17  1  0  0  0  0
  5 19  1  0  0  0  0
  5 34  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  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 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9648844

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
431

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHgAYAAAADAjBmgQ/0JduEACoAzV3dACSgC01EqAb2CE4dNiIaPrA3ZGUIYhoiALIyecYgYAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-1-[4-(1-imidazolyl)phenyl]ethylideneamino]-3-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>E</I>)-1-(4-imidazol-1-ylphenyl)ethylideneamino]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]nicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15N5O/c1-13(20-21-17(23)15-3-2-8-18-11-15)14-4-6-16(7-5-14)22-10-9-19-12-22/h2-12H,1H3,(H,21,23)/b20-13+

> <PUBCHEM_IUPAC_INCHIKEY>
JKAXBDWBQYBEOZ-DEDYPNTBSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
305.12766012

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
305.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NNC(=O)C1=CN=CC=C1)C2=CC=C(C=C2)N3C=CN=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=N\NC(=O)C1=CN=CC=C1)/C2=CC=C(C=C2)N3C=CN=C3

> <PUBCHEM_CACTVS_TPSA>
72.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.12766012

> <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  12  8
14  17  8
18  20  8
18  21  8
2  14  8
2  15  8
20  22  8
22  23  8
4  15  8
4  17  8
6  21  8
6  23  8
7  10  8
7  9  8
8  11  8
8  12  8
9  11  8

$$$$