9555484
  -OEChem-05082410452D

 34 36  0     0  0  0  0  0  0999 V2000
    4.6660   -0.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101   -1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501   -1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9555484

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
341

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx/AAAHAAYAAAADAjBHgQ/8PJqEACgAzZnZACShCkxAiAc2CA4ZJiIIOLAkZGEIAhgmALIyCcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-1-(2-pyridyl)ethylideneamino]quinolin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-1-(2-pyridinyl)ethylideneamino]-2-quinolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>E</I>)-1-pyridin-2-ylethylideneamino]quinolin-2-amine

> <PUBCHEM_IUPAC_NAME>
N-[(E)-1-pyridin-2-ylethylideneamino]quinolin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-1-pyridin-2-ylethylideneamino]quinolin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(E)-1-(2-pyridyl)ethylideneamino]-(2-quinolyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14N4/c1-12(14-7-4-5-11-17-14)19-20-16-10-9-13-6-2-3-8-15(13)18-16/h2-11H,1H3,(H,18,20)/b19-12+

> <PUBCHEM_IUPAC_INCHIKEY>
ZHXBMYNQHKXYCJ-XDHOZWIPSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
262.121846464

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14N4

> <PUBCHEM_MOLECULAR_WEIGHT>
262.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NNC1=NC2=CC=CC=C2C=C1)C3=CC=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=N\NC1=NC2=CC=CC=C2C=C1)/C3=CC=CC=N3

> <PUBCHEM_CACTVS_TPSA>
50.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.121846464

> <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>
1  6  8
1  8  8
11  13  8
12  13  8
15  17  8
17  18  8
18  19  8
19  20  8
4  15  8
4  20  8
5  6  8
5  7  8
5  9  8
6  11  8
7  10  8
8  10  8
9  12  8

$$$$