
 CHEMBL434159

 63 67  0  0  0  0  0  0  0  0999 V2000
   14.3991    5.3228   -2.8828 C   0  0  0  0  0
   13.4824    4.1552   -2.6573 C   0  0  0  0  0
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   11.4728    2.9106    0.1288 C   0  0  0  0  0
   10.5548    2.0709    0.9101 C   0  0  0  0  0
   10.2520    2.3816    2.0656 O   0  0  0  0  0
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   10.3564   -1.8481   -0.2643 S   0  0  0  0  0
   11.6015   -2.9646    0.1866 C   0  0  0  0  0
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   11.5803   -4.3061   -0.1004 N   0  0  0  0  0
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    9.7180   -5.8743   -3.0706 C   0  0  0  0  0
    8.2853   -5.3597   -2.9293 C   0  0  0  0  0
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   14.0479   -8.8335    0.3787 C   0  0  0  0  0
   14.7786   -7.8931    1.1101 C   0  0  0  0  0
   14.3643   -6.5660    1.1291 C   0  0  0  0  0
   14.3924    5.6285   -3.9341 H   0  0  0  0  0
   15.4210    5.0525   -2.6004 H   0  0  0  0  0
   14.0863    6.1884   -2.2909 H   0  0  0  0  0
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   12.3558    1.3854   -4.3095 H   0  0  0  0  0
   11.1998    1.0062   -2.1935 H   0  0  0  0  0
   13.3761    5.4813   -0.1357 H   0  0  0  0  0
   11.9322    4.4949    1.6489 H   0  0  0  0  0
    9.6835    0.9612   -0.7039 H   0  0  0  0  0
    9.0570    0.5753    0.8799 H   0  0  0  0  0
   11.1460   -0.5096    1.5869 H   0  0  0  0  0
   11.9529   -0.0748    0.0753 H   0  0  0  0  0
    9.5779   -4.5297   -0.5482 H   0  0  0  0  0
   10.4385   -6.0239   -0.3894 H   0  0  0  0  0
   11.7454   -5.4170   -2.5394 H   0  0  0  0  0
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   11.9471  -11.3722   -1.6596 H   0  0  0  0  0
   13.9498  -12.1521   -0.4134 H   0  0  0  0  0
   15.2927  -10.5380    0.8869 H   0  0  0  0  0
   15.6630   -8.1839    1.6712 H   0  0  0  0  0
   14.9191   -5.8275    1.7008 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  5  2  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
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  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
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 35 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL434159

>  <PubChem CID>
11705763

>  <Formula>
C27H28N6OS

>  <Molecular Weight>
484.622000

>  <IUPAC Name>
3-[[4-(4-aminobutyl)-5-quinolin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(7-methyl-1H-indol-3-yl)propan-1-one

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=CC2=C1NC=C2C(=O)CCSC3=NN=C(N3CCCCN)C4=NC5=CC=CC=C5C=C4

>  <Isomeric SMILES>
CC1=CC=CC2=C1NC=C2C(=O)CCSC3=NN=C(N3CCCCN)C4=NC5=CC=CC=C5C=C4

>  <InChI Std. ID>
InChI=1S/C27H28N6OS/c1-18-7-6-9-20-21(17-29-25(18)20)24(34)13-16-35-27-32-31-26(33(27)15-5-4-14-28)23-12-11-19-8-2-3-10-22(19)30-23/h2-3,6-12,17,29H,4-5,13-16,28H2,1H3

>  <InChI Key>
BLKXHWDWRVLQGN-UHFFFAOYSA-N

