
 CHEMBL1079007

 55 58  0  0  0  0  0  0  0  0999 V2000
   10.3749   -1.2131    3.1474 C   0  0  0  0  0
    9.7408   -0.3192    2.0966 C   0  0  0  0  0
   10.7175   -0.0340    1.0940 O   0  0  0  0  0
   10.3623   -0.2357   -0.2144 C   0  0  0  0  0
   11.3914   -0.5298   -1.1165 C   0  0  0  0  0
   11.0875   -0.7772   -2.4543 C   0  0  0  0  0
    9.7617   -0.7138   -2.8968 C   0  0  0  0  0
    8.7162   -0.4155   -2.0163 C   0  0  0  0  0
    9.0497   -0.1081   -0.6905 C   0  0  0  0  0
    7.4132   -0.3484   -2.5227 N   0  0  0  0  0
    6.2565   -0.4808   -1.6311 C   0  0  0  0  0
    4.9905   -0.0551   -2.3937 C   0  0  0  0  0
    4.4281   -1.1354   -3.3220 C   0  0  0  0  0
    4.2430   -2.4855   -2.6162 C   0  0  0  0  0
    5.5815   -2.9335   -2.0197 C   0  0  0  0  0
    6.1589   -1.9019   -1.0472 C   0  0  0  0  0
    3.2418   -2.3340   -1.5685 N   0  0  0  0  0
    2.4918   -3.3749   -1.1465 C   0  0  0  0  0
    2.1809   -4.4427   -1.8377 N   0  0  0  0  0
    1.3142   -5.2443   -1.1074 C   0  0  0  0  0
    0.7110   -6.4395   -1.5505 C   0  0  0  0  0
   -0.1543   -7.1407   -0.7014 C   0  0  0  0  0
   -0.4142   -6.6758    0.5839 C   0  0  0  0  0
    0.1736   -5.4974    1.0490 C   0  0  0  0  0
    1.0241   -4.7935    0.1807 C   0  0  0  0  0
    1.8447   -3.3117    0.4472 S   0  0  0  0  0
   12.6680   -0.6138   -0.6176 O   0  0  0  0  0
   13.6702   -0.0828   -1.4784 C   0  0  0  0  0
    9.7021   -1.3463    3.9997 H   0  0  0  0  0
   11.3242   -0.7991    3.5001 H   0  0  0  0  0
   10.5916   -2.1988    2.7210 H   0  0  0  0  0
    9.4357    0.6306    2.5484 H   0  0  0  0  0
    8.8488   -0.8312    1.7216 H   0  0  0  0  0
   11.8577   -1.0463   -3.1689 H   0  0  0  0  0
    9.5529   -0.9129   -3.9447 H   0  0  0  0  0
    8.2810    0.2380   -0.0121 H   0  0  0  0  0
    7.3148   -0.8553   -3.3986 H   0  0  0  0  0
    6.3576    0.2339   -0.8060 H   0  0  0  0  0
    5.1843    0.8543   -2.9762 H   0  0  0  0  0
    4.2190    0.2181   -1.6625 H   0  0  0  0  0
    3.4697   -0.7917   -3.7299 H   0  0  0  0  0
    5.1046   -1.2642   -4.1763 H   0  0  0  0  0
    3.9131   -3.2186   -3.3631 H   0  0  0  0  0
    5.4656   -3.8919   -1.4998 H   0  0  0  0  0
    6.3004   -3.1040   -2.8316 H   0  0  0  0  0
    5.5265   -1.8669   -0.1515 H   0  0  0  0  0
    7.1352   -2.2593   -0.7001 H   0  0  0  0  0
    3.4421   -1.6404   -0.8588 H   0  0  0  0  0
    0.9133   -6.8000   -2.5539 H   0  0  0  0  0
   -0.6274   -8.0546   -1.0525 H   0  0  0  0  0
   -1.0872   -7.2309    1.2344 H   0  0  0  0  0
   -0.0322   -5.1289    2.0494 H   0  0  0  0  0
   14.5678    0.0939   -0.8785 H   0  0  0  0  0
   13.3665    0.8754   -1.9159 H   0  0  0  0  0
   13.9292   -0.8029   -2.2608 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
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 13 14  1  0  0  0
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 14 15  1  0  0  0
 14 17  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 46  1  0  0  0
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 17 18  1  0  0  0
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 18 26  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1079007

>  <PubChem CID>
46882449

>  <Formula>
C22H27N3O2S

>  <Molecular Weight>
397.537000

>  <IUPAC Name>
4-N-(1,3-benzothiazol-2-yl)-1-N-(3-ethoxy-4-methoxyphenyl)cyclohexane-1,4-diamine

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC1=C(C=CC(=C1)NC2CCC(CC2)NC3=NC4=CC=CC=C4S3)OC

>  <Isomeric SMILES>
CCOC1=C(C=CC(=C1)NC2CCC(CC2)NC3=NC4=CC=CC=C4S3)OC

>  <InChI Std. ID>
InChI=1S/C22H27N3O2S/c1-3-27-20-14-17(12-13-19(20)26-2)23-15-8-10-16(11-9-15)24-22-25-18-6-4-5-7-21(18)28-22/h4-7,12-16,23H,3,8-11H2,1-2H3,(H,24,25)

>  <InChI Key>
AETYXCWWYJOPNZ-UHFFFAOYSA-N

