
 CHEMBL2152747

 67 71  0  0  0  0  0  0  0  0999 V2000
    7.3167    1.2370    1.7673 C   0  0  0  0  0
    6.5981    1.4050    0.4379 C   0  0  0  0  0
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    2.5896    5.9331   -0.8777 C   0  0  0  0  0
    2.3893    5.1579   -1.9169 N   0  0  0  0  0
    2.8080    7.2550   -0.9861 N   0  0  0  0  0
    8.3919    1.4050    1.6382 H   0  0  0  0  0
    7.1773    0.2267    2.1645 H   0  0  0  0  0
    6.9472    1.9541    2.5066 H   0  0  0  0  0
    7.0759    0.7392   -0.2822 H   0  0  0  0  0
    6.7398    2.4314    0.0775 H   0  0  0  0  0
    4.7336    1.7248    1.3729 H   0  0  0  0  0
    4.9605    0.0546    0.8901 H   0  0  0  0  0
    5.8240    1.1715   -2.0635 H   0  0  0  0  0
    4.2811    0.9149   -2.7524 H   0  0  0  0  0
    4.1182   -1.3344   -1.6250 H   0  0  0  0  0
    5.7425   -1.1235   -0.9820 H   0  0  0  0  0
    6.7873    0.2799   -3.6585 H   0  0  0  0  0
    7.1062   -1.1732   -4.5434 H   0  0  0  0  0
    8.9637   -0.6241   -3.0577 H   0  0  0  0  0
    7.9658   -0.7034   -1.6305 H   0  0  0  0  0
    7.2709   -4.3841   -2.3681 H   0  0  0  0  0
    6.8785   -3.2100   -1.1090 H   0  0  0  0  0
    5.9710   -3.2510   -4.0260 H   0  0  0  0  0
    4.9498   -3.3802   -2.6162 H   0  0  0  0  0
   10.7937   -1.2533   -3.9575 H   0  0  0  0  0
   13.2253    0.4838   -3.9702 H   0  0  0  0  0
   15.2574    1.0121   -2.6463 H   0  0  0  0  0
   15.6891   -0.1272   -0.4979 H   0  0  0  0  0
   14.0871   -1.8157    0.3844 H   0  0  0  0  0
   11.6295   -3.0615   -0.2706 H   0  0  0  0  0
    2.6394    0.2414   -0.0287 H   0  0  0  0  0
    0.9329    1.2417   -1.4718 H   0  0  0  0  0
    2.1840    0.5477   -2.4616 H   0  0  0  0  0
    1.2638    2.8959   -3.1157 H   0  0  0  0  0
    3.0161    2.7242   -3.1171 H   0  0  0  0  0
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    1.2561    2.0949    0.7647 H   0  0  0  0  0
    3.0724    7.5595   -1.9162 H   0  0  0  0  0
    3.3397    7.6942   -0.2447 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
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  4 24  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2152747

>  <PubChem CID>
60148494

>  <Formula>
C25H34N6OS

>  <Molecular Weight>
466.648000

>  <IUPAC Name>
[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCN(CCN1CCN(CC1)C(=O)C2=CC3=CC=CC=C3N2)C4CCC5=C(C4)SC(=N5)N

>  <Isomeric SMILES>
CCCN(CCN1CCN(CC1)C(=O)C2=CC3=CC=CC=C3N2)[C@H]4CCC5=C(C4)SC(=N5)N

>  <InChI Std. ID>
InChI=1S/C25H34N6OS/c1-2-9-30(19-7-8-21-23(17-19)33-25(26)28-21)13-10-29-11-14-31(15-12-29)24(32)22-16-18-5-3-4-6-20(18)27-22/h3-6,16,19,27H,2,7-15,17H2,1H3,(H2,26,28)/t19-/m0/s1

>  <InChI Key>
CPWJJWMVFFZCGJ-IBGZPJMESA-N

