
 CHEMBL3959919

 55 57  0  0  0  0  0  0  0  0999 V2000
    0.8550   -0.3221    0.2430 C   0  0  0  0  0
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    4.2808    5.9181   -0.2107 N   0  0  0  0  0
    3.0929    5.8997    0.6546 C   0  0  0  0  0
    2.1734    4.7433    0.2544 C   0  0  0  0  0
    2.9281    3.4435    0.1916 C   0  0  0  0  0
    2.2245    2.2327    0.2051 C   0  0  0  0  0
    5.0379    7.1745   -0.0004 C   0  0  0  0  0
    6.2282    7.3172   -0.9651 C   0  0  0  0  0
    6.9517    8.6525   -0.7555 C   0  0  0  0  0
    8.1592    8.7709   -1.6916 C   0  0  0  0  0
    8.8768   10.0642   -1.4731 C   0  0  0  0  0
    9.4440   10.4376   -0.2900 N   0  0  0  0  0
   10.0414   11.6756   -0.3850 C   0  0  0  0  0
    9.9546   12.2855   -1.6359 C   0  0  0  0  0
    9.1200   11.2527   -2.6117 S   0  0  0  0  0
   10.5060   13.5332   -1.8964 C   0  0  0  0  0
   11.1717   14.1899   -0.8472 C   0  0  0  0  0
   11.2683   13.5862    0.4278 C   0  0  0  0  0
   10.6994   12.3184    0.6625 C   0  0  0  0  0
   12.1018   14.4204    1.7259 Cl  0  0  0  0  0
    5.0850   -0.1418    0.1312 O   0  0  0  0  0
    4.6399   -1.4466    0.1536 C   0  0  0  0  0
    1.5449   -2.4601   -3.0673 Cl  0  0  0  0  0
    0.6042   -1.4025    0.2541 H   0  0  0  0  0
    0.3984    0.1356   -0.6603 H   0  0  0  0  0
    0.4433    0.1439    1.1634 H   0  0  0  0  0
    6.0980    2.2096    0.0748 H   0  0  0  0  0
    5.7281    4.8278    0.9660 H   0  0  0  0  0
    5.8076    4.6077   -0.8287 H   0  0  0  0  0
    2.5101    6.8438    0.5700 H   0  0  0  0  0
    3.4058    5.7807    1.7185 H   0  0  0  0  0
    1.6967    4.9213   -0.7331 H   0  0  0  0  0
    1.3768    4.6880    1.0283 H   0  0  0  0  0
    1.1435    2.2626    0.2460 H   0  0  0  0  0
    5.3991    7.2379    1.0515 H   0  0  0  0  0
    4.3600    8.0383   -0.1841 H   0  0  0  0  0
    5.8614    7.2531   -2.0130 H   0  0  0  0  0
    6.9615    6.5037   -0.7864 H   0  0  0  0  0
    7.3007    8.7144    0.2994 H   0  0  0  0  0
    6.2481    9.4920   -0.9499 H   0  0  0  0  0
    7.8177    8.7104   -2.7480 H   0  0  0  0  0
    8.8689    7.9376   -1.4994 H   0  0  0  0  0
   10.4261   13.9857   -2.8758 H   0  0  0  0  0
   11.6114   15.1637   -1.0201 H   0  0  0  0  0
   10.7708   11.8516    1.6367 H   0  0  0  0  0
    5.5185   -2.1238    0.1298 H   0  0  0  0  0
    4.0179   -1.6602   -0.7412 H   0  0  0  0  0
    4.0768   -1.6475    1.0895 H   0  0  0  0  0
    1.5740   -3.1032   -1.8519 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3 12  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3959919

>  <PubChem CID>
134154679

>  <Formula>
C22H26Cl2N2O2S

>  <Molecular Weight>
453.422000

>  <IUPAC Name>
5-chloro-2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3-benzothiazole;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C=C2CN(CCC2=C1)CCCCC3=NC4=C(S3)C=CC(=C4)Cl)OC.Cl

>  <Isomeric SMILES>
COC1=C(C=C2CN(CCC2=C1)CCCCC3=NC4=C(S3)C=CC(=C4)Cl)OC.Cl

>  <InChI Std. ID>
InChI=1S/C22H25ClN2O2S.ClH/c1-26-19-11-15-8-10-25(14-16(15)12-20(19)27-2)9-4-3-5-22-24-18-13-17(23)6-7-21(18)28-22;/h6-7,11-13H,3-5,8-10,14H2,1-2H3;1H

>  <InChI Key>
CIEYQJXJQBPJAX-UHFFFAOYSA-N

