2825625
  -OEChem-05191323372D

 53 57  0     0  0  0  0  0  0999 V2000
    7.5978    4.0846    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -2.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836   -0.7799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836   -2.3894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7730    0.1706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8958   -2.5846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0298   -1.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8958   -0.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0298   -2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8798    0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6719   -0.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7778    0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6799    0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -2.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2349    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9297    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -3.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4411    2.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359    2.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3916    3.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -4.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1663    0.2985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    0.7606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2052   -0.8940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7754    1.6046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2180    0.7717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -0.1817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -0.1817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455    1.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3912    1.0457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0173   -3.4770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4159   -4.1672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796    3.2095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7252    2.6309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1839   -4.6216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0309   -4.3946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8039   -3.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 26  1  0  0  0  0
  3 32  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 17  1  0  0  0  0
  6 33  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
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 24 28  1  0  0  0  0
 24 42  1  0  0  0  0
 25 29  2  0  0  0  0
 25 43  1  0  0  0  0
 27 31  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 30  2  0  0  0  0
 28 46  1  0  0  0  0
 29 30  1  0  0  0  0
 29 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2825625

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
597

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAEAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFix/gAAHgBYAAABrAyhnwIz9v5qFACgAyZiZACSjC0hMqQduCAmfLiMbuLEuZueOCjs2BPI6jew0KIOoAAgAAAQAABAAEAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-bromophenyl)-5-ethoxy-2-(4-methoxyphenyl)imidazo[4,5-c]isoquinolin-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-bromophenyl)-5-ethoxy-2-(4-methoxyphenyl)-1-imidazo[4,5-c]isoquinolinamine

> <PUBCHEM_IUPAC_NAME>
N-(4-bromophenyl)-5-ethoxy-2-(4-methoxyphenyl)imidazo[4,5-c]isoquinolin-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-bromophenyl)-5-ethoxy-2-(4-methoxyphenyl)imidazo[4,5-c]isoquinolin-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-bromophenyl)-[5-ethoxy-2-(4-methoxyphenyl)imidaz[4,5-c]isoquinolin-1-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H21BrN4O2/c1-3-32-25-21-7-5-4-6-20(21)22-23(28-25)27-24(16-8-14-19(31-2)15-9-16)30(22)29-18-12-10-17(26)11-13-18/h4-15,29H,3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OLPIRIJLRRXXOJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
488.084788

> <PUBCHEM_MOLECULAR_FORMULA>
C25H21BrN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
489.36384

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=NC2=C(C3=CC=CC=C31)N(C(=N2)C4=CC=C(C=C4)OC)NC5=CC=C(C=C5)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=NC2=C(C3=CC=CC=C31)N(C(=N2)C4=CC=C(C=C4)OC)NC5=CC=C(C=C5)Br

> <PUBCHEM_CACTVS_TPSA>
61.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
488.084788

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
12  13  8
12  16  8
14  20  8
14  21  8
15  18  8
16  19  8
17  24  8
17  25  8
18  19  8
20  22  8
21  23  8
22  26  8
23  26  8
24  28  8
25  29  8
28  30  8
29  30  8
4  11  8
4  8  8
5  10  8
5  11  8
7  10  8
7  13  8
8  10  8
8  9  8
9  12  8
9  15  8

$$$$