
 MLS000712137

 49 51  0  0  0  0  0  0  0  0999 V2000
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    6.4745    8.6738   -6.6639 O   0  0  0  0  0
    6.0314    7.8766   -5.6439 C   0  0  0  0  0
    6.1511    6.4878   -5.7755 C   0  0  0  0  0
    5.7490    5.6507   -4.7222 C   0  0  0  0  0
    5.1963    6.1646   -3.5347 C   0  0  0  0  0
    5.1002    7.5499   -3.4071 C   0  0  0  0  0
    5.5217    8.3931   -4.4472 C   0  0  0  0  0
    4.7473    5.2438   -2.5404 N   0  0  0  0  0
    4.1513    5.3769   -1.2873 C   0  0  0  0  0
    3.8911    4.1830   -0.8021 N   0  0  0  0  0
    4.3313    3.2874   -1.7255 N   0  0  0  0  0
    4.8541    3.9033   -2.7707 N   0  0  0  0  0
    3.8303    6.8389   -0.4133 S   0  0  0  0  0
    3.1233    6.2007    1.1395 C   0  0  0  0  0
    4.1024    5.4523    2.0383 C   0  0  0  0  0
    3.6998    4.8093    3.0064 O   0  0  0  0  0
    5.4386    5.6114    1.7569 N   0  0  0  0  0
    6.4816    4.8446    2.4157 C   0  0  0  0  0
    7.7415    5.6828    2.6505 C   0  0  0  0  0
    8.3802    6.1715    1.3696 C   0  0  0  0  0
    9.3456    5.3957    0.7152 C   0  0  0  0  0
    9.9158    5.8385   -0.4800 C   0  0  0  0  0
    9.5183    7.0525   -1.0379 C   0  0  0  0  0
    8.5565    7.8308   -0.3983 C   0  0  0  0  0
    7.9943    7.3960    0.8028 C   0  0  0  0  0
    6.6648    5.7965   -6.8424 O   0  0  0  0  0
    6.4792    6.3713   -8.1298 C   0  0  0  0  0
    6.1291   10.3710   -7.7472 H   0  0  0  0  0
    6.3774   10.6466   -6.0182 H   0  0  0  0  0
    4.8229    9.9610   -6.6304 H   0  0  0  0  0
    5.8657    4.5769   -4.8697 H   0  0  0  0  0
    4.7107    8.0441   -2.5278 H   0  0  0  0  0
    5.4513    9.4649   -4.2828 H   0  0  0  0  0
    2.2760    5.5464    0.9137 H   0  0  0  0  0
    2.7500    7.0590    1.7092 H   0  0  0  0  0
    5.6703    6.0016    0.8554 H   0  0  0  0  0
    6.6986    3.9848    1.7694 H   0  0  0  0  0
    6.1119    4.4571    3.3688 H   0  0  0  0  0
    8.4718    5.0876    3.2118 H   0  0  0  0  0
    7.5011    6.5455    3.2842 H   0  0  0  0  0
    9.6651    4.4438    1.1336 H   0  0  0  0  0
   10.6722    5.2354   -0.9758 H   0  0  0  0  0
    9.9638    7.3932   -1.9687 H   0  0  0  0  0
    8.2507    8.7791   -0.8307 H   0  0  0  0  0
    7.2505    8.0180    1.2971 H   0  0  0  0  0
    7.2692    7.0959   -8.3457 H   0  0  0  0  0
    5.4834    6.8117   -8.2476 H   0  0  0  0  0
    6.5690    5.5654   -8.8657 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  3  1  0  0  0
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  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
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M  END

>  <Chemical Name>
MLS000712137

>  <PubChem CID>
1175629

>  <Formula>
C19H21N5O3S

>  <Molecular Weight>
399.469000

>  <IUPAC Name>
2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C=C(C=C1)N2C(=NN=N2)SCC(=O)NCCC3=CC=CC=C3)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)N2C(=NN=N2)SCC(=O)NCCC3=CC=CC=C3)OC

>  <InChI Std. ID>
InChI=1S/C19H21N5O3S/c1-26-16-9-8-15(12-17(16)27-2)24-19(21-22-23-24)28-13-18(25)20-11-10-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,20,25)

>  <InChI Key>
BQCOODYWNRYBNX-UHFFFAOYSA-N

