
 CHEMBL3890153

 44 46  0  0  0  0  0  0  0  0999 V2000
   -0.9972    1.5082   -0.2649 C   0  0  0  0  0
   -2.1379    0.5955   -0.7175 C   0  0  0  0  0
   -2.0167   -0.7220   -0.0760 N   0  0  0  0  0
   -0.8044   -1.4329   -0.5570 C   0  0  0  0  0
    0.4242   -0.5533   -0.6293 C   0  0  0  0  0
    1.6774   -1.1451   -0.8534 C   0  0  0  0  0
    2.8324   -0.3601   -0.8848 C   0  0  0  0  0
    2.7470    1.0204   -0.6918 C   0  0  0  0  0
    1.5043    1.6223   -0.4762 C   0  0  0  0  0
    0.3358    0.8446   -0.4581 C   0  0  0  0  0
   -3.2491   -1.5088   -0.3221 C   0  0  0  0  0
   -3.2476   -2.8863    0.3634 C   0  0  0  0  0
   -3.0947   -2.7785    1.8851 C   0  0  0  0  0
   -3.0922   -4.1388    2.5093 C   0  0  0  0  0
   -4.0160   -4.5699    3.4143 N   0  0  0  0  0
   -3.7625   -5.8642    3.8166 C   0  0  0  0  0
   -4.5377   -6.5737    4.7326 C   0  0  0  0  0
   -4.1647   -7.8928    5.0548 C   0  0  0  0  0
   -3.0271   -8.4834    4.4598 C   0  0  0  0  0
   -2.2520   -7.7604    3.5377 C   0  0  0  0  0
   -2.6424   -6.4612    3.2380 C   0  0  0  0  0
   -1.9812   -5.3461    2.2222 S   0  0  0  0  0
    1.1286   -0.6300    3.0905 Br  0  0  0  0  0
   -1.0978    1.7935    0.8047 H   0  0  0  0  0
   -1.0611    2.4294   -0.8850 H   0  0  0  0  0
   -3.0978    1.0915   -0.4515 H   0  0  0  0  0
   -2.1049    0.4767   -1.8261 H   0  0  0  0  0
   -0.9675   -1.8899   -1.5585 H   0  0  0  0  0
   -0.5767   -2.2386    0.1726 H   0  0  0  0  0
    1.7571   -2.2163   -0.9888 H   0  0  0  0  0
    3.7958   -0.8237   -1.0523 H   0  0  0  0  0
    3.6436    1.6251   -0.7144 H   0  0  0  0  0
    1.4478    2.6947   -0.3405 H   0  0  0  0  0
   -3.3986   -1.6582   -1.4158 H   0  0  0  0  0
   -4.1283   -0.9460    0.0644 H   0  0  0  0  0
   -2.4369   -3.5159   -0.0603 H   0  0  0  0  0
   -4.2100   -3.3928    0.1313 H   0  0  0  0  0
   -3.9383   -2.1833    2.2974 H   0  0  0  0  0
   -2.1420   -2.2713    2.1451 H   0  0  0  0  0
   -5.4090   -6.1213    5.1879 H   0  0  0  0  0
   -4.7544   -8.4591    5.7638 H   0  0  0  0  0
   -2.7512   -9.4980    4.7158 H   0  0  0  0  0
   -1.3789   -8.2021    3.0754 H   0  0  0  0  0
    2.4234   -0.4592    2.2953 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
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  8 32  1  0  0  0
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  9 33  1  0  0  0
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 23 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3890153

>  <PubChem CID>
134130246

>  <Formula>
C19H21BrN2S

>  <Molecular Weight>
389.355000

>  <IUPAC Name>
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,3-benzothiazole;hydrobromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CC2=CC=CC=C21)CCCC3=NC4=CC=CC=C4S3.Br

>  <Isomeric SMILES>
C1CN(CC2=CC=CC=C21)CCCC3=NC4=CC=CC=C4S3.Br

>  <InChI Std. ID>
InChI=1S/C19H20N2S.BrH/c1-2-7-16-14-21(13-11-15(16)6-1)12-5-10-19-20-17-8-3-4-9-18(17)22-19;/h1-4,6-9H,5,10-14H2;1H

>  <InChI Key>
FWJIGGZKXTXJRN-UHFFFAOYSA-N

