
 CHEMBL1076276

 54 57  0  0  0  0  0  0  0  0999 V2000
    6.2759    2.0970    8.6054 C   0  0  0  0  0
    7.3364    2.4989    7.5792 C   0  0  0  0  0
    8.6263    2.8966    8.3013 C   0  0  0  0  0
    7.6296    1.3739    6.5610 C   0  0  0  0  0
    6.4245    0.9776    5.6850 C   0  0  0  0  0
    6.7274   -0.1901    4.7479 C   0  0  0  0  0
    7.2152    0.5923    3.2017 S   0  0  0  0  0
    6.4050    2.0751    3.6719 C   0  0  0  0  0
    6.0024    2.1477    4.8934 N   0  0  0  0  0
    6.2836    2.9804    2.6615 N   0  0  0  0  0
    6.2218    4.3831    2.7730 C   0  0  0  0  0
    6.1979    5.0623    3.9945 C   0  0  0  0  0
    6.1319    6.4569    4.0471 C   0  0  0  0  0
    6.0669    7.2132    2.8742 C   0  0  0  0  0
    6.0477    6.5460    1.6466 C   0  0  0  0  0
    6.1118    5.1482    1.6011 C   0  0  0  0  0
    6.0078    8.7197    2.9471 C   0  0  0  0  0
    7.3781    9.4101    2.9006 C   0  0  0  0  0
    8.2764    9.0557    3.9912 N   0  0  0  0  0
    7.9752    9.3699    5.2707 C   0  0  0  0  0
    6.9427   10.0857    5.6464 N   0  0  0  0  0
    6.8793   10.1496    7.0280 C   0  0  0  0  0
    5.8692   10.7845    7.7799 C   0  0  0  0  0
    5.9358   10.7823    9.1765 C   0  0  0  0  0
    6.9965   10.1640    9.8302 C   0  0  0  0  0
    8.0072    9.5200    9.1074 C   0  0  0  0  0
    7.9207    9.5155    7.7050 C   0  0  0  0  0
    8.9645    8.7849    6.5507 S   0  0  0  0  0
    5.3003    1.9470    8.1340 H   0  0  0  0  0
    6.1497    2.8799    9.3612 H   0  0  0  0  0
    6.5533    1.1716    9.1214 H   0  0  0  0  0
    6.9750    3.3851    7.0445 H   0  0  0  0  0
    9.0497    2.0511    8.8546 H   0  0  0  0  0
    8.4399    3.7078    9.0134 H   0  0  0  0  0
    9.3792    3.2481    7.5880 H   0  0  0  0  0
    7.9867    0.4869    7.1008 H   0  0  0  0  0
    8.4562    1.6983    5.9147 H   0  0  0  0  0
    5.5963    0.6712    6.3334 H   0  0  0  0  0
    5.8192   -0.7727    4.5610 H   0  0  0  0  0
    7.5015   -0.8626    5.1276 H   0  0  0  0  0
    6.6462    2.6592    1.7743 H   0  0  0  0  0
    6.2453    4.5273    4.9378 H   0  0  0  0  0
    6.1270    6.9473    5.0186 H   0  0  0  0  0
    5.9706    7.1045    0.7165 H   0  0  0  0  0
    6.0751    4.6598    0.6308 H   0  0  0  0  0
    5.4500    9.0130    3.8445 H   0  0  0  0  0
    5.4064    9.0866    2.1064 H   0  0  0  0  0
    7.2354   10.4969    2.8866 H   0  0  0  0  0
    7.8806    9.1558    1.9602 H   0  0  0  0  0
    8.8532    8.2358    3.8363 H   0  0  0  0  0
    5.0442   11.2669    7.2643 H   0  0  0  0  0
    5.1521   11.2696    9.7521 H   0  0  0  0  0
    7.0406   10.1758   10.9172 H   0  0  0  0  0
    8.8306    9.0314    9.6178 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  4  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1076276

>  <PubChem CID>
46879692

>  <Formula>
C22H26N4S2

>  <Molecular Weight>
410.598000

>  <IUPAC Name>
N-[2-[4-[[(4R)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)CC1CSC(=N1)NC2=CC=C(C=C2)CCNC3=NC4=CC=CC=C4S3

>  <Isomeric SMILES>
CC(C)C[C@@H]1CSC(=N1)NC2=CC=C(C=C2)CCNC3=NC4=CC=CC=C4S3

>  <InChI Std. ID>
InChI=1S/C22H26N4S2/c1-15(2)13-18-14-27-22(25-18)24-17-9-7-16(8-10-17)11-12-23-21-26-19-5-3-4-6-20(19)28-21/h3-10,15,18H,11-14H2,1-2H3,(H,23,26)(H,24,25)/t18-/m1/s1

>  <InChI Key>
AAXLOBRJGXXFQF-GOSISDBHSA-N

