70115803
  -OEChem-05072422232D

 46 50  0     0  0  0  0  0  0999 V2000
    8.6529   -1.8588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6529   -0.2494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0693    0.6780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2411   -0.0472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0693   -1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5693   -0.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0693   -1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -0.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693   -0.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651   -0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693   -0.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3311   -0.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651   -2.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0693   -1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624    1.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3311   -1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4491    0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208    1.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724    2.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378   -1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3471    1.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2492    0.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866   -1.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769   -1.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1519    0.0240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4616    0.4225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4603   -2.4482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651   -2.6741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3793   -1.5910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593   -1.5910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8681   -1.8641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9086    1.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129    2.1341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057    2.1320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886    2.9815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391    2.7643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973   -0.7721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -1.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -1.3796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3447    2.1352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7873    1.3023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  1 32  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 11  2  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  2  0  0  0  0
  5 21  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 20  1  0  0  0  0
 16 20  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 36  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70115803

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
513

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAWAAAAA8WLEAAAAAAFix/gAAHAAQAAAADAjBHwQ/0PbJkACgAzZnZACCgC2xEqAJ2SA4dJiIaOLA2dGUJAhokALIyCcQgMAOAACAQAQCACAAAQCACAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(5,8-dimethyl-1,6-naphthyridin-2-yl)ethyl]-3H-imidazo[4,5-f]quinoline

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(5,8-dimethyl-1,6-naphthyridin-2-yl)ethyl]-3H-imidazo[4,5-f]quinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(5,8-dimethyl-1,6-naphthyridin-2-yl)ethyl]-3<I>H</I>-imidazo[4,5-f]quinoline

> <PUBCHEM_IUPAC_NAME>
2-[2-(5,8-dimethyl-1,6-naphthyridin-2-yl)ethyl]-3H-imidazo[4,5-f]quinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(5,8-dimethyl-1,6-naphthyridin-2-yl)ethyl]-3H-imidazo[4,5-f]quinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(5,8-dimethyl-1,6-naphthyridin-2-yl)ethyl]-3H-imidazo[4,5-f]quinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19N5/c1-13-12-24-14(2)16-7-5-15(25-21(13)16)6-10-20-26-19-9-8-18-17(22(19)27-20)4-3-11-23-18/h3-5,7-9,11-12H,6,10H2,1-2H3,(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
CLWKFKQHLWNLRB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
353.16404563

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19N5

> <PUBCHEM_MOLECULAR_WEIGHT>
353.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN=C(C2=C1N=C(C=C2)CCC3=NC4=C(N3)C=CC5=C4C=CC=N5)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN=C(C2=C1N=C(C=C2)CCC3=NC4=C(N3)C=CC5=C4C=CC=N5)C

> <PUBCHEM_CACTVS_TPSA>
67.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.16404563

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1  10  8
1  8  8
10  16  8
11  17  8
12  15  8
12  22  8
13  14  8
13  19  8
14  18  8
14  21  8
15  20  8
16  20  8
17  18  8
19  23  8
2  8  8
2  9  8
22  26  8
26  27  8
3  11  8
3  13  8
4  15  8
4  27  8
5  21  8
5  23  8
9  10  8
9  12  8

$$$$