
 CHEMBL52124

 51 53  0  0  0  0  0  0  0  0999 V2000
    2.6715    1.2185    1.7527 C   0  0  0  0  0
    4.1242    0.9781    2.1218 C   0  0  0  0  0
    4.8886    2.0607    1.5800 O   0  0  0  0  0
    6.3163    2.0106    1.7392 C   0  0  0  0  0
    6.8643    3.1315    0.7514 C   0  0  0  0  0
    8.3797    3.2288    0.8902 C   0  0  0  0  0
    9.3113    3.0691   -0.1249 C   0  0  0  0  0
   10.6635    3.2441    0.1775 C   0  0  0  0  0
   11.0728    3.5776    1.4765 C   0  0  0  0  0
   10.1380    3.7393    2.4987 C   0  0  0  0  0
    8.7931    3.5629    2.1985 C   0  0  0  0  0
    7.6357    3.7101    3.1697 C   0  0  0  0  0
    6.8217    2.3767    3.2434 C   0  0  0  0  0
    7.7241    1.2624    3.8308 C   0  0  0  0  0
    5.7100    2.6308    4.2810 C   0  0  0  0  0
    6.7197    4.7277    2.5450 N   0  0  0  0  0
    6.3404    5.8569    3.1706 C   0  0  0  0  0
    5.5414    6.7784    2.5000 C   0  0  0  0  0
    5.1391    6.5175    1.1913 C   0  0  0  0  0
    5.5269    5.3352    0.5706 C   0  0  0  0  0
    6.3173    4.4404    1.2791 C   0  0  0  0  0
    6.8426    0.7269    1.3567 O   0  0  0  0  0
    6.5850    0.2889    0.0236 C   0  0  0  0  0
    7.1148   -1.1250   -0.1198 C   0  0  0  0  0
    2.9343    0.6212    6.1512 Cl  0  0  0  0  0
    2.0262    0.4434    2.1758 H   0  0  0  0  0
    2.5491    1.2225    0.6643 H   0  0  0  0  0
    2.3356    2.1959    2.1151 H   0  0  0  0  0
    4.4464    0.0181    1.7111 H   0  0  0  0  0
    4.2128    0.9247    3.2011 H   0  0  0  0  0
    6.5538    2.9777   -0.2864 H   0  0  0  0  0
    9.0120    2.8134   -1.1373 H   0  0  0  0  0
   11.4114    3.1188   -0.6031 H   0  0  0  0  0
   12.1335    3.7064    1.6875 H   0  0  0  0  0
   10.4718    3.9907    3.5019 H   0  0  0  0  0
    7.9705    4.0810    4.1445 H   0  0  0  0  0
    8.5806    1.0326    3.1884 H   0  0  0  0  0
    7.1582    0.3337    3.9682 H   0  0  0  0  0
    8.1212    1.5549    4.8101 H   0  0  0  0  0
    4.8780    3.2150    3.8780 H   0  0  0  0  0
    6.0965    3.1750    5.1519 H   0  0  0  0  0
    5.3317    1.6899    4.6778 H   0  0  0  0  0
    6.6789    6.0106    4.1891 H   0  0  0  0  0
    5.2295    7.6952    2.9943 H   0  0  0  0  0
    4.5169    7.2350    0.6569 H   0  0  0  0  0
    5.2120    5.1192   -0.4471 H   0  0  0  0  0
    7.1017    0.9255   -0.6988 H   0  0  0  0  0
    5.5143    0.3052   -0.1995 H   0  0  0  0  0
    8.1962   -1.1457    0.0525 H   0  0  0  0  0
    6.9117   -1.5161   -1.1208 H   0  0  0  0  0
    6.6585   -1.7890    0.6210 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  4 13  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  5 31  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 12 36  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
M  CHG  2  16   1  25  -1
M  END

>  <Chemical Name>
CHEMBL52124

>  <PubChem CID>
9928805

>  <Formula>
C21H26ClNO2

>  <Molecular Weight>
359.894000

>  <IUPAC Name>


>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCOC1(C2C3=CC=CC=C3C(C1(C)C)[N+]4=CC=CC=C24)OCC.[Cl-]

>  <Isomeric SMILES>
CCOC1(C2C3=CC=CC=C3C(C1(C)C)[N+]4=CC=CC=C24)OCC.[Cl-]

>  <InChI Std. ID>
InChI=1S/C21H26NO2.ClH/c1-5-23-21(24-6-2)18-15-11-7-8-12-16(15)19(20(21,3)4)22-14-10-9-13-17(18)22;/h7-14,18-19H,5-6H2,1-4H3;1H/q+1;/p-1

>  <InChI Key>
RAEOHAGJDWNAEH-UHFFFAOYSA-M

