
 N-[2-(benzyloxy)-5-bromobenzyl]-3-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]propan-1-amine

 49 51  0  0  0  0  0  0  0  0999 V2000
    3.0759    6.5412   -7.0768 C   0  0  0  0  0
    3.4706    6.6403   -5.7005 N   0  0  0  0  0
    2.8764    6.1381   -4.5824 C   0  0  0  0  0
    3.5670    6.5177   -3.5334 N   0  0  0  0  0
    4.6054    7.2750   -4.0242 N   0  0  0  0  0
    4.5506    7.3606   -5.3469 N   0  0  0  0  0
    1.4368    5.1830   -4.6037 S   0  0  0  0  0
    0.7994    5.5394   -2.9333 C   0  0  0  0  0
   -0.5700    4.8873   -2.7475 C   0  0  0  0  0
   -1.1715    5.1962   -1.3727 C   0  0  0  0  0
   -1.4062    6.6312   -1.2247 N   0  0  0  0  0
   -1.9316    6.9458    0.1038 C   0  0  0  0  0
   -2.0942    8.4388    0.2742 C   0  0  0  0  0
   -3.2535    9.1067   -0.1556 C   0  0  0  0  0
   -3.3935   10.4842    0.0485 C   0  0  0  0  0
   -2.3548   11.2155    0.6270 C   0  0  0  0  0
   -1.1814   10.5678    1.0040 C   0  0  0  0  0
   -1.0461    9.1910    0.8320 C   0  0  0  0  0
    0.2341   11.5621    1.7653 Br  0  0  0  0  0
   -4.2357    8.3466   -0.7329 O   0  0  0  0  0
   -4.8199    8.9336   -1.8997 C   0  0  0  0  0
   -5.3037    7.8181   -2.7936 C   0  0  0  0  0
   -4.7684    7.6450   -4.0777 C   0  0  0  0  0
   -5.2223    6.6128   -4.9005 C   0  0  0  0  0
   -6.2132    5.7434   -4.4481 C   0  0  0  0  0
   -6.7505    5.9032   -3.1724 C   0  0  0  0  0
   -6.2985    6.9353   -2.3486 C   0  0  0  0  0
    3.8857    6.9023   -7.7160 H   0  0  0  0  0
    2.1849    7.1564   -7.2253 H   0  0  0  0  0
    2.8669    5.4961   -7.3157 H   0  0  0  0  0
    0.7312    6.6259   -2.8177 H   0  0  0  0  0
    1.5040    5.1556   -2.1883 H   0  0  0  0  0
   -0.4781    3.7979   -2.8444 H   0  0  0  0  0
   -1.2650    5.2211   -3.5299 H   0  0  0  0  0
   -0.4865    4.8391   -0.5945 H   0  0  0  0  0
   -2.1149    4.6474   -1.2662 H   0  0  0  0  0
   -2.1050    6.9299   -1.9079 H   0  0  0  0  0
   -1.2484    6.5762    0.8793 H   0  0  0  0  0
   -2.8914    6.4430    0.2764 H   0  0  0  0  0
   -4.3081   11.0004   -0.2270 H   0  0  0  0  0
   -2.4700   12.2852    0.7770 H   0  0  0  0  0
   -0.1249    8.6930    1.1251 H   0  0  0  0  0
   -4.0959    9.5536   -2.4448 H   0  0  0  0  0
   -5.6722    9.5598   -1.6107 H   0  0  0  0  0
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   -4.8037    6.4870   -5.8953 H   0  0  0  0  0
   -6.5664    4.9399   -5.0893 H   0  0  0  0  0
   -7.5207    5.2233   -2.8170 H   0  0  0  0  0
   -6.7199    7.0463   -1.3513 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  6  1  0  0  0
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  5  6  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
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  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
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 10 36  1  0  0  0
 11 12  1  0  0  0
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 20 21  1  0  0  0
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M  END

>  <Chemical Name>
N-[2-(benzyloxy)-5-bromobenzyl]-3-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]propan-1-amine

>  <PubChem CID>
15943348

>  <Formula>
C19H22BrN5OS

>  <Molecular Weight>
448.383000

>  <IUPAC Name>
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C(=NN=N1)SCCCNCC2=C(C=CC(=C2)Br)OCC3=CC=CC=C3

>  <Isomeric SMILES>
CN1C(=NN=N1)SCCCNCC2=C(C=CC(=C2)Br)OCC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C19H22BrN5OS/c1-25-19(22-23-24-25)27-11-5-10-21-13-16-12-17(20)8-9-18(16)26-14-15-6-3-2-4-7-15/h2-4,6-9,12,21H,5,10-11,13-14H2,1H3

>  <InChI Key>
AAMDBHPARRHOIX-UHFFFAOYSA-N

