
 CHEMBL468833

 57 60  0  0  0  0  0  0  0  0999 V2000
    4.0346   -1.2461    2.6829 C   0  0  0  0  0
    3.5206   -0.6232    1.7915 C   0  0  0  0  0
    2.9011    0.1395    0.6957 C   0  0  0  0  0
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    1.3305    6.4286    1.0627 N   0  0  0  0  0
    0.5600    5.3858    1.7748 C   0  0  0  0  0
    1.4088    4.7289    2.8961 C   0  0  0  0  0
    0.6654    7.1717    0.0598 C   0  0  0  0  0
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    0.3770    9.2327   -1.2432 C   0  0  0  0  0
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    0.7650   10.8759   -1.6280 Cl  0  0  0  0  0
    2.1656    9.3404    0.8150 Cl  0  0  0  0  0
    5.0513    0.7645   -0.3823 C   0  0  0  0  0
    5.8849    1.9035   -1.0586 C   0  0  0  0  0
    5.1629    2.5409   -2.2611 C   0  0  0  0  0
    4.5621    1.4936   -3.1351 C   0  0  0  0  0
    4.4353    0.1764   -2.7473 C   0  0  0  0  0
    4.9227   -0.3813   -1.4502 C   0  0  0  0  0
    3.6827   -0.7254   -3.9739 S   0  0  0  0  0
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    4.0725    1.7893   -4.3891 N   0  0  0  0  0
    3.0424    0.6805   -6.1645 N   0  0  0  0  0
    4.4896   -1.7927    3.4724 H   0  0  0  0  0
    1.9308    0.5251    1.0258 H   0  0  0  0  0
    2.6227   -0.5392   -0.1165 H   0  0  0  0  0
    4.4997    3.1129    0.7018 H   0  0  0  0  0
    4.4515    1.9884    2.0501 H   0  0  0  0  0
    1.9938    2.2856    2.1847 H   0  0  0  0  0
    1.9865    3.2418    0.7064 H   0  0  0  0  0
    4.4377    5.0295    1.4657 H   0  0  0  0  0
    3.6194    6.1063    2.5507 H   0  0  0  0  0
    3.2708    6.8047    0.2379 H   0  0  0  0  0
    2.5668    5.2524   -0.2071 H   0  0  0  0  0
   -0.3306    5.8355    2.2306 H   0  0  0  0  0
    0.2265    4.5995    1.0893 H   0  0  0  0  0
    1.5808    5.4728    3.6856 H   0  0  0  0  0
    0.8296    3.9268    3.3701 H   0  0  0  0  0
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   -1.7176    6.8103   -2.3803 H   0  0  0  0  0
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    5.6578    0.3706    0.4438 H   0  0  0  0  0
    6.8307    1.4669   -1.4109 H   0  0  0  0  0
    6.1850    2.6771   -0.3450 H   0  0  0  0  0
    5.8747    3.1441   -2.8357 H   0  0  0  0  0
    4.3708    3.2129   -1.9117 H   0  0  0  0  0
    4.3057   -1.2149   -1.1055 H   0  0  0  0  0
    5.9221   -0.8057   -1.6187 H   0  0  0  0  0
    2.7941    1.5884   -6.5397 H   0  0  0  0  0
    2.3834   -0.0574   -6.3752 H   0  0  0  0  0
  1  2  3  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4 21  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
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  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL468833

>  <PubChem CID>
44577152

>  <Formula>
C22H27Cl2N5S

>  <Molecular Weight>
464.453000

>  <IUPAC Name>
6-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-N-prop-2-ynyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C#CCN(CCN1CCN(CC1)C2=C(C(=CC=C2)Cl)Cl)C3CCC4=C(C3)SC(=N4)N

>  <Isomeric SMILES>
C#CCN(CCN1CCN(CC1)C2=C(C(=CC=C2)Cl)Cl)C3CCC4=C(C3)SC(=N4)N

>  <InChI Std. ID>
InChI=1S/C22H27Cl2N5S/c1-2-8-28(16-6-7-18-20(15-16)30-22(25)26-18)12-9-27-10-13-29(14-11-27)19-5-3-4-17(23)21(19)24/h1,3-5,16H,6-15H2,(H2,25,26)

>  <InChI Key>
AWFHSDHVMOYPMI-UHFFFAOYSA-N

