
 CHEMBL34548

 52 55  0  0  0  0  0  0  0  0999 V2000
    3.9213   -0.4512   -1.6950 C   0  0  0  0  0
    5.2948   -0.8301   -1.2745 C   0  0  0  0  0
    6.3102    0.0080   -1.1988 N   0  0  0  0  0
    7.3798   -0.7299   -0.7511 C   0  0  0  0  0
    7.0120   -2.0556   -0.5463 C   0  0  0  0  0
    5.6867   -2.1022   -0.9154 N   0  0  0  0  0
    4.8742   -3.3046   -0.9469 C   0  0  0  0  0
    4.1524   -3.5469    0.3760 C   0  0  0  0  0
    3.3109   -4.8137    0.3208 C   0  0  0  0  0
    4.1707   -5.9288    0.0919 O   0  0  0  0  0
    3.4345   -7.1349   -0.0380 C   0  0  0  0  0
    4.3780   -8.2994   -0.2487 C   0  0  0  0  0
    3.5045   -9.4642    0.1407 C   0  0  0  0  0
    2.6633   -8.8888    1.2804 C   0  0  0  0  0
    2.7071   -7.4556    1.1473 O   0  0  0  0  0
    1.2334   -9.3909    1.2791 C   0  0  0  0  0
    0.1457   -8.5180    1.1213 C   0  0  0  0  0
   -1.1667   -9.0001    1.1109 C   0  0  0  0  0
   -1.4240  -10.3656    1.2806 C   0  0  0  0  0
   -0.3467  -11.2423    1.4346 C   0  0  0  0  0
    0.9677  -10.7588    1.4400 C   0  0  0  0  0
   -2.7311  -10.7758    1.2326 O   0  0  0  0  0
   -3.0526  -11.9058    2.0350 C   0  0  0  0  0
   -2.4487   -7.8587    0.9002 Cl  0  0  0  0  0
    7.9105   -3.0106   -0.0695 C   0  0  0  0  0
    9.1925   -2.5323    0.1697 C   0  0  0  0  0
    9.6002   -1.2572   -0.0286 N   0  0  0  0  0
    8.6990   -0.3477   -0.4886 C   0  0  0  0  0
    3.1672   -1.1855   -1.3990 H   0  0  0  0  0
    3.8814   -0.3321   -2.7826 H   0  0  0  0  0
    3.6431    0.5045   -1.2371 H   0  0  0  0  0
    5.5364   -4.1411   -1.1984 H   0  0  0  0  0
    4.1638   -3.2118   -1.7759 H   0  0  0  0  0
    3.5104   -2.6930    0.6211 H   0  0  0  0  0
    4.8926   -3.6368    1.1807 H   0  0  0  0  0
    2.5689   -4.7410   -0.4831 H   0  0  0  0  0
    2.7872   -4.9381    1.2750 H   0  0  0  0  0
    2.7290   -7.0564   -0.8755 H   0  0  0  0  0
    5.2425   -8.2250    0.4227 H   0  0  0  0  0
    4.7585   -8.3576   -1.2726 H   0  0  0  0  0
    2.8804   -9.7561   -0.7128 H   0  0  0  0  0
    4.0771  -10.3451    0.4461 H   0  0  0  0  0
    3.1170   -9.1225    2.2513 H   0  0  0  0  0
    0.3135   -7.4496    1.0067 H   0  0  0  0  0
   -0.4999  -12.3123    1.5323 H   0  0  0  0  0
    1.7865  -11.4659    1.5641 H   0  0  0  0  0
   -4.1434  -11.9672    2.1006 H   0  0  0  0  0
   -2.6612  -11.7999    3.0529 H   0  0  0  0  0
   -2.6958  -12.8297    1.5703 H   0  0  0  0  0
    7.6403   -4.0424    0.1083 H   0  0  0  0  0
    9.9638   -3.1999    0.5458 H   0  0  0  0  0
    9.0493    0.6655   -0.6347 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5 25  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 43  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 24  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
 28 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL34548

>  <PubChem CID>
44284532

>  <Formula>
C21H24ClN3O3

>  <Molecular Weight>
401.891000

>  <IUPAC Name>
1-[3-[5-(3-chloro-4-methoxyphenyl)oxolan-2-yl]oxypropyl]-2-methylimidazo[4,5-c]pyridine

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC2=C(N1CCCOC3CCC(O3)C4=CC(=C(C=C4)OC)Cl)C=CN=C2

>  <Isomeric SMILES>
CC1=NC2=C(N1CCCOC3CCC(O3)C4=CC(=C(C=C4)OC)Cl)C=CN=C2

>  <InChI Std. ID>
InChI=1S/C21H24ClN3O3/c1-14-24-17-13-23-9-8-18(17)25(14)10-3-11-27-21-7-6-19(28-21)15-4-5-20(26-2)16(22)12-15/h4-5,8-9,12-13,19,21H,3,6-7,10-11H2,1-2H3

>  <InChI Key>
DZJWQOQLLYRSPY-UHFFFAOYSA-N

