
 CHEMBL2152748

 67 71  0  0  0  0  0  0  0  0999 V2000
    2.4673    4.3338   -2.4325 C   0  0  0  0  0
    2.7849    2.8909   -2.0554 C   0  0  0  0  0
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    0.2360    0.4133    2.2245 C   0  0  0  0  0
    1.1055   -0.5518    2.0366 N   0  0  0  0  0
   -1.0886    0.2088    2.2668 N   0  0  0  0  0
    1.7303    4.3653   -3.2406 H   0  0  0  0  0
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    3.3268    3.4226   -0.1037 H   0  0  0  0  0
    4.7165    3.3860   -1.1621 H   0  0  0  0  0
    6.0864    1.0142   -1.1308 H   0  0  0  0  0
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   -1.6771    0.9084    2.6991 H   0  0  0  0  0
  1  2  1  0  0  0
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  2 38  1  0  0  0
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  3 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2152748

>  <PubChem CID>
60166234

>  <Formula>
C25H34N6OS

>  <Molecular Weight>
466.648000

>  <IUPAC Name>
[4-[2-[[(6R)-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-/m1/s1

>  <InChI Key>
CPWJJWMVFFZCGJ-LJQANCHMSA-N

