70098838
  -OEChem-04232405452D

 40 44  0     0  0  0  0  0  0999 V2000
    8.6529   -1.4328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6529    0.1767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0693    1.1040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2411    0.3788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -0.6280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0693   -0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0693   -0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -0.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -1.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5693    0.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3311   -0.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651   -1.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693    0.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3311   -1.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4491    1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0693   -0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693    1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    0.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3471    1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2492    1.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624    2.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278    0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866   -0.8401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769   -1.2386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1519    0.4501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4616    0.8486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4603   -2.0221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651   -2.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8681   -1.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9086    1.7173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3793   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3447    2.5612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7873    1.7284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786    2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240   -0.3185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129    2.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.1176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 30  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3 14  2  0  0  0  0
  3 18  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  2  0  0  0  0
  5 17  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  2  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70098838

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
457

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7gAAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFix/gAAHAAQAAAADAjBHwQ90PbJkACgAzZnZACCgC2xEqAJ2SA4dJiIaOLA2dGUJAhokALIyCcQgIAOAACAQAQCACAAAQCACAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-quinoxalin-2-ylethyl)-3H-imidazo[4,5-f]quinoline

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(2-quinoxalinyl)ethyl]-3H-imidazo[4,5-f]quinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-quinoxalin-2-ylethyl)-3<I>H</I>-imidazo[4,5-f]quinoline

> <PUBCHEM_IUPAC_NAME>
2-(2-quinoxalin-2-ylethyl)-3H-imidazo[4,5-f]quinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-quinoxalin-2-ylethyl)-3H-imidazo[4,5-f]quinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-quinoxalin-2-ylethyl)-3H-imidazo[4,5-f]quinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H15N5/c1-2-6-17-16(5-1)22-12-13(23-17)7-10-19-24-18-9-8-15-14(20(18)25-19)4-3-11-21-15/h1-6,8-9,11-12H,7,10H2,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
QMRNTMSXXCMLJF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
325.13274550

> <PUBCHEM_MOLECULAR_FORMULA>
C20H15N5

> <PUBCHEM_MOLECULAR_WEIGHT>
325.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)N=CC(=N2)CCC3=NC4=C(N3)C=CC5=C4C=CC=N5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)N=CC(=N2)CCC3=NC4=C(N3)C=CC5=C4C=CC=N5

> <PUBCHEM_CACTVS_TPSA>
67.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.13274550

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  7  8
1  9  8
11  12  8
11  16  8
12  15  8
13  15  8
14  17  8
16  20  8
18  19  8
18  22  8
19  23  8
2  7  8
2  8  8
20  21  8
22  24  8
23  25  8
24  25  8
3  14  8
3  18  8
4  12  8
4  21  8
5  17  8
5  19  8
8  11  8
8  9  8
9  13  8

$$$$