
 CHEMBL2111528

 55 58  0  0  0  0  0  0  0  0999 V2000
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   -0.8422    1.2690   -1.3851 N   0  0  0  0  0
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   -0.4250    2.2612    0.6842 C   0  0  0  0  0
    0.6511    3.0906   -0.3501 S   0  0  0  0  0
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   -4.6408    0.5720    1.0100 C   0  0  0  0  0
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   -9.4498    1.5226    1.5113 C   0  0  0  0  0
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   -3.2422    1.3485   -4.6188 H   0  0  0  0  0
    2.6982    2.5299   -2.3560 H   0  0  0  0  0
    2.1589    2.9805   -6.5912 H   0  0  0  0  0
   -0.2534    2.6772   -6.3374 H   0  0  0  0  0
   -0.5020    2.5020    1.7343 H   0  0  0  0  0
   -2.0204    0.1401    1.5085 H   0  0  0  0  0
   -2.4039   -0.3939   -0.1427 H   0  0  0  0  0
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   -8.3540    2.2902   -1.0690 H   0  0  0  0  0
   -7.2393    1.1984    2.6537 H   0  0  0  0  0
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   -9.2985    2.4322    2.1086 H   0  0  0  0  0
   -9.6614    0.7247    2.2365 H   0  0  0  0  0
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  -13.1223   -0.1791   -0.8465 H   0  0  0  0  0
  -13.8362    2.0738   -1.6019 H   0  0  0  0  0
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  6  7  1  0  0  0
  6  9  1  0  0  0
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  8 35  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2111528

>  <PubChem CID>
71454405

>  <Formula>
C23H26BrN3OS

>  <Molecular Weight>
472.445000

>  <IUPAC Name>
1-(1-benzylpyrrolidin-3-yl)-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]methanamine

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C=C(C=C1)Br)C2=NC(=CS2)CNCC3CCN(C3)CC4=CC=CC=C4

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)Br)C2=NC(=CS2)CNCC3CCN(C3)CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C23H26BrN3OS/c1-28-22-8-7-19(24)11-21(22)23-26-20(16-29-23)13-25-12-18-9-10-27(15-18)14-17-5-3-2-4-6-17/h2-8,11,16,18,25H,9-10,12-15H2,1H3

>  <InChI Key>
FYSSSSIVDTYBFD-UHFFFAOYSA-N

