
 CHEMBL1484167

 60 62  0  0  0  0  0  0  0  0999 V2000
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    8.9234    1.6492    0.0160 C   0  0  0  0  0
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    9.5729    4.0110   -0.3535 N   0  0  0  0  0
   10.8675    4.5977   -0.1269 C   0  0  0  0  0
   11.0763    5.8891    0.3463 C   0  0  0  0  0
   12.3852    6.3171    0.5763 C   0  0  0  0  0
   13.4698    5.4614    0.3362 C   0  0  0  0  0
   13.2623    4.1585   -0.1259 C   0  0  0  0  0
   11.9618    3.7349   -0.3409 C   0  0  0  0  0
   11.4278    2.1047   -0.8368 S   0  0  0  0  0
    8.9820    4.6876   -1.5430 C   0  0  0  0  0
    7.4690    4.6882   -1.5282 C   0  0  0  0  0
    6.7651    5.7081   -0.8685 C   0  0  0  0  0
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    4.6672    4.7945   -1.6420 C   0  0  0  0  0
    5.3530    3.7646   -2.2831 C   0  0  0  0  0
    6.7462    3.7097   -2.2268 C   0  0  0  0  0
    4.6722   -0.2800    1.6565 C   0  0  0  0  0
    0.6227    0.2327    1.2133 Br  0  0  0  0  0
    5.7368    2.3910    6.4853 H   0  0  0  0  0
    6.5462    2.0526    4.9552 H   0  0  0  0  0
    5.4274    0.8654    5.6445 H   0  0  0  0  0
    4.5410    3.6739    4.8057 H   0  0  0  0  0
    3.5325    2.3962    5.3795 H   0  0  0  0  0
    3.9254    0.9953    3.5388 H   0  0  0  0  0
    2.0665    2.4824    3.1990 H   0  0  0  0  0
    2.9036    2.2969    1.6287 H   0  0  0  0  0
    2.2999    4.3769    2.0166 H   0  0  0  0  0
    6.8833   -0.0856    0.2351 H   0  0  0  0  0
    8.1543    3.7536    1.5766 H   0  0  0  0  0
    6.7217    5.1813    2.5336 H   0  0  0  0  0
    6.5922    4.3146    4.0596 H   0  0  0  0  0
    5.1456    4.7832    3.1181 H   0  0  0  0  0
    9.2418    0.6074   -0.0684 H   0  0  0  0  0
   10.2389    6.5466    0.5611 H   0  0  0  0  0
   12.5644    7.3207    0.9598 H   0  0  0  0  0
   14.4811    5.8116    0.5255 H   0  0  0  0  0
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    3.5819    4.8462   -1.7087 H   0  0  0  0  0
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    3.6305    0.0183    1.7128 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5 40  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
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  9 13  1  0  0  0
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 11 12  1  0  0  0
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M  CHG  2   6   1  31  -1
M  END

>  <Chemical Name>
CHEMBL1484167

>  <PubChem CID>
90660459

>  <Formula>
C26H29BrN2OS

>  <Molecular Weight>
497.495000

>  <IUPAC Name>
2-[4-[(E)-(3-benzyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]butan-1-ol;bromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC(CO)[N+]1=C(C=C(C=C1C)C=C2N(C3=CC=CC=C3S2)CC4=CC=CC=C4)C.[Br-]

>  <Isomeric SMILES>
CCC(CO)[N+]1=C(C=C(C=C1C)/C=C/2\N(C3=CC=CC=C3S2)CC4=CC=CC=C4)C.[Br-]

>  <InChI Std. ID>
InChI=1S/C26H29N2OS.BrH/c1-4-23(18-29)28-19(2)14-22(15-20(28)3)16-26-27(17-21-10-6-5-7-11-21)24-12-8-9-13-25(24)30-26;/h5-16,23,29H,4,17-18H2,1-3H3;1H/q+1;/p-1

>  <InChI Key>
CXKXKMJRASFHPW-UHFFFAOYSA-M

