
 CHEMBL2297876

 67 66  0  0  0  0  0  0  0  0999 V2000
    1.4863   -1.5734    0.8958 C   0  0  0  0  0
    2.7466   -0.7976    1.2688 C   0  0  0  0  0
    2.9925    0.3573    0.2868 C   0  0  0  0  0
    4.1606    1.1837    0.6707 N   0  0  0  0  0
    5.4558    0.4817    0.7203 C   0  0  0  0  0
    5.8667   -0.0806   -0.6430 C   0  0  0  0  0
    5.5772    0.8079   -1.7698 N   0  0  0  0  0
    4.6834    1.9623   -1.6520 C   0  0  0  0  0
    4.3401    2.3555   -0.2044 C   0  0  0  0  0
    5.9887    0.4011   -3.0742 C   0  0  0  0  0
    5.6684    1.0645   -4.2177 N   0  0  0  0  0
    6.1859    0.4465   -5.3384 C   0  0  0  0  0
    6.9255   -0.7195   -5.0810 C   0  0  0  0  0
    6.9025   -0.9314   -3.4421 S   0  0  0  0  0
    7.6078   -1.5953   -6.0882 C   0  0  0  0  0
    7.0985   -3.0474   -6.0252 C   0  0  0  0  0
    5.6272   -3.1731   -6.1951 N   0  0  0  0  0
    5.2019   -2.6877   -7.5227 C   0  0  0  0  0
    5.1782   -4.5778   -6.0261 C   0  0  0  0  0
    5.2733   -5.0554   -4.5636 C   0  0  0  0  0
    4.7303   -6.4541   -4.3860 C   0  0  0  0  0
    3.6348   -6.6871   -3.5376 C   0  0  0  0  0
    3.1488   -7.9851   -3.3520 C   0  0  0  0  0
    3.7499   -9.0668   -4.0109 C   0  0  0  0  0
    4.8414   -8.8373   -4.8624 C   0  0  0  0  0
    5.3297   -7.5401   -5.0475 C   0  0  0  0  0
    3.2260  -10.4565   -3.7944 C   0  0  0  0  0
   -0.8170    1.1955    3.0987 Br  0  0  0  0  0
   -2.6041    3.4222   -0.8441 Br  0  0  0  0  0
    2.7071   -1.9342   -3.5634 Br  0  0  0  0  0
    1.3364   -2.4077    1.6130 H   0  0  0  0  0
    1.5817   -1.9969   -0.1271 H   0  0  0  0  0
    0.5976   -0.9083    0.9335 H   0  0  0  0  0
    3.5993   -1.5077    1.2493 H   0  0  0  0  0
    2.6335   -0.3948    2.2982 H   0  0  0  0  0
    2.0890    1.0071    0.2931 H   0  0  0  0  0
    3.1061   -0.0574   -0.7366 H   0  0  0  0  0
    5.4763   -0.3108    1.4962 H   0  0  0  0  0
    6.2374    1.2073    1.0420 H   0  0  0  0  0
    6.9510   -0.3202   -0.5942 H   0  0  0  0  0
    5.3165   -1.0303   -0.8211 H   0  0  0  0  0
    5.1159    2.8542   -2.1561 H   0  0  0  0  0
    3.7421    1.7048   -2.1833 H   0  0  0  0  0
    5.1801    2.9672    0.1962 H   0  0  0  0  0
    3.4519    3.0237   -0.1841 H   0  0  0  0  0
    6.0290    0.8406   -6.3337 H   0  0  0  0  0
    8.6993   -1.5939   -5.8805 H   0  0  0  0  0
    7.4727   -1.1768   -7.1064 H   0  0  0  0  0
    7.3985   -3.4233   -5.0282 H   0  0  0  0  0
    7.6356   -3.6551   -6.7875 H   0  0  0  0  0
    5.3598   -1.5946   -7.6126 H   0  0  0  0  0
    4.1097   -2.8358   -7.6648 H   0  0  0  0  0
    5.7463   -3.2139   -8.3381 H   0  0  0  0  0
    5.7502   -5.2514   -6.7028 H   0  0  0  0  0
    4.1017   -4.6557   -6.3020 H   0  0  0  0  0
    4.7063   -4.3401   -3.9296 H   0  0  0  0  0
    6.3216   -5.0708   -4.2086 H   0  0  0  0  0
    3.1611   -5.8654   -3.0151 H   0  0  0  0  0
    2.3067   -8.1501   -2.6909 H   0  0  0  0  0
    5.3178   -9.6622   -5.3778 H   0  0  0  0  0
    6.1790   -7.3827   -5.7000 H   0  0  0  0  0
    3.8011  -11.2068   -4.3777 H   0  0  0  0  0
    2.1619  -10.5091   -4.1061 H   0  0  0  0  0
    3.3022  -10.7187   -2.7179 H   0  0  0  0  0
    0.5144    0.6682    3.6337 H   0  0  0  0  0
   -2.2014    3.9349    0.5388 H   0  0  0  0  0
    2.9961   -0.4736   -3.2255 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
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 18 51  1  0  0  0
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 19 20  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 58  1  0  0  0
 23 24  2  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
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 27 63  1  0  0  0
 27 64  1  0  0  0
 28 65  1  0  0  0
 29 66  1  0  0  0
 30 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2297876

>  <PubChem CID>
76316808

>  <Formula>
C22H37Br3N4S

>  <Molecular Weight>
629.338000

>  <IUPAC Name>
N-methyl-2-(4-methylphenyl)-N-[2-[2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethyl]ethanamine;trihydrobromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCN1CCN(CC1)C2=NC=C(S2)CCN(C)CCC3=CC=C(C=C3)C.Br.Br.Br

>  <Isomeric SMILES>
CCCN1CCN(CC1)C2=NC=C(S2)CCN(C)CCC3=CC=C(C=C3)C.Br.Br.Br

>  <InChI Std. ID>
InChI=1S/C22H34N4S.3BrH/c1-4-11-25-14-16-26(17-15-25)22-23-18-21(27-22)10-13-24(3)12-9-20-7-5-19(2)6-8-20;;;/h5-8,18H,4,9-17H2,1-3H3;3*1H

>  <InChI Key>
CPOFMOHPTHHVCG-UHFFFAOYSA-N

