70461057
  -OEChem-05102422152D

 36 39  0     0  0  0  0  0  0999 V2000
    3.5080    0.4629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -2.8733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719   -1.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -1.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1002    0.9929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -1.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798   -0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -2.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -3.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799   -0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965    1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    0.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567    1.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247    1.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3451    2.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    3.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    1.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754    1.1206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -2.8786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -3.6886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747    0.1467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910   -3.4627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.0686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558   -0.0616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860    0.7844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7399    1.0146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.6366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8784    3.2889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727    3.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 28  1  0  0  0  0
  3  9  2  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  2  0  0  0  0
  5 23  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  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 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70461057

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
471

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7gAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFix/gAAHAAQAAAADAiBHgQ30PbJkACwByRjZACigC2xEqAJ2aA4dJiI6OLA2dGUJAhokALIyC8QgIAOAACAQAQCACAAAQCACAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(7-methyl-3H-imidazo[4,5-f]quinolin-9-yl)amino]benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(7-methyl-3H-imidazo[4,5-f]quinolin-9-yl)amino]benzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(7-methyl-3<I>H</I>-imidazo[4,5-f]quinolin-9-yl)amino]benzonitrile

> <PUBCHEM_IUPAC_NAME>
2-[(7-methyl-3H-imidazo[4,5-f]quinolin-9-yl)amino]benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(7-methyl-3H-imidazo[4,5-f]quinolin-9-yl)amino]benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(7-methyl-3H-imidazo[4,5-f]quinolin-9-yl)amino]benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H13N5/c1-11-8-16(23-13-5-3-2-4-12(13)9-19)17-14(22-11)6-7-15-18(17)21-10-20-15/h2-8,10H,1H3,(H,20,21)(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
OODWSHCIODNSCE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
299.11709544

> <PUBCHEM_MOLECULAR_FORMULA>
C18H13N5

> <PUBCHEM_MOLECULAR_WEIGHT>
299.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C2C(=N1)C=CC3=C2N=CN3)NC4=CC=CC=C4C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C2C(=N1)C=CC3=C2N=CN3)NC4=CC=CC=C4C#N

> <PUBCHEM_CACTVS_TPSA>
77.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.11709544

> <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>
0

> <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  13  8
11  14  8
12  13  8
15  18  8
15  19  8
18  20  8
19  21  8
2  10  8
2  16  8
20  22  8
21  22  8
3  14  8
3  9  8
4  16  8
4  7  8
6  7  8
6  8  8
6  9  8
7  10  8
8  11  8
9  12  8

$$$$