
 CHEMBL1257491

 46 49  0  0  0  0  0  0  0  0999 V2000
   -0.6235    4.7484   -1.3638 C   0  0  0  0  0
    0.7363    5.0183   -1.1906 C   0  0  0  0  0
    1.1323    6.1535   -0.4877 C   0  0  0  0  0
    0.1816    7.0179    0.0485 C   0  0  0  0  0
   -1.1780    6.7438   -0.1214 C   0  0  0  0  0
   -1.5953    5.6051   -0.8271 C   0  0  0  0  0
   -3.0665    5.3544   -1.0616 C   0  0  0  0  0
   -3.5700    4.0052   -0.5237 C   0  0  0  0  0
   -4.9972    3.8652   -0.8309 N   0  0  0  0  0
   -5.5451    2.5915   -0.3438 C   0  0  0  0  0
   -7.0413    2.4973   -0.5499 C   0  0  0  0  0
   -7.7211    1.2912   -0.7484 C   0  0  0  0  0
   -9.0600    1.2208   -0.9831 N   0  0  0  0  0
   -9.7881    2.3486   -0.9802 C   0  0  0  0  0
  -11.1538    2.2914   -1.2199 C   0  0  0  0  0
  -11.9365    3.4437   -1.2175 C   0  0  0  0  0
  -11.3723    4.6875   -0.9724 C   0  0  0  0  0
  -10.0038    4.7687   -0.7295 C   0  0  0  0  0
   -9.2107    3.6073   -0.7352 C   0  0  0  0  0
   -7.8313    3.6586   -0.5101 C   0  0  0  0  0
  -13.2713    3.3084   -1.4628 O   0  0  0  0  0
   -7.0817   -0.0244   -0.7477 C   0  0  0  0  0
   -6.2399   -0.4569    0.2599 C   0  0  0  0  0
   -5.6770   -2.0554    0.0114 S   0  0  0  0  0
   -6.6246   -2.2284   -1.3994 C   0  0  0  0  0
   -7.3333   -1.0828   -1.6854 C   0  0  0  0  0
    2.9722    6.5310   -0.2737 Br  0  0  0  0  0
   -0.9149    3.8707   -1.9357 H   0  0  0  0  0
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   -5.1327    3.9068   -1.8419 H   0  0  0  0  0
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  -11.6178    1.3277   -1.4115 H   0  0  0  0  0
  -11.9715    5.5921   -0.9678 H   0  0  0  0  0
   -9.5536    5.7408   -0.5399 H   0  0  0  0  0
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   -5.9178    0.0787    1.1418 H   0  0  0  0  0
   -6.6300   -3.1630   -1.9442 H   0  0  0  0  0
   -8.0137   -0.9975   -2.5249 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1257491

>  <PubChem CID>
136002656

>  <Formula>
C22H19BrN2OS

>  <Molecular Weight>
439.371000

>  <IUPAC Name>
3-[[2-(4-bromophenyl)ethylamino]methyl]-2-thiophen-3-ylquinolin-7-ol

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC(=CC=C1CCNCC2=C(N=C3C=C(C=CC3=C2)O)C4=CSC=C4)Br

>  <Isomeric SMILES>
C1=CC(=CC=C1CCNCC2=C(N=C3C=C(C=CC3=C2)O)C4=CSC=C4)Br

>  <InChI Std. ID>
InChI=1S/C22H19BrN2OS/c23-19-4-1-15(2-5-19)7-9-24-13-18-11-16-3-6-20(26)12-21(16)25-22(18)17-8-10-27-14-17/h1-6,8,10-12,14,24,26H,7,9,13H2

>  <InChI Key>
AOKMPEUHFZVJJB-UHFFFAOYSA-N

