
 SR-01000759093-1

 47 50  0  0  0  0  0  0  0  0999 V2000
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    1.8596    0.3587    1.2286 C   0  0  0  0  0
    2.8284    0.8314    0.3680 C   0  0  0  0  0
    3.4941   -0.2761   -0.2260 C   0  0  0  0  0
    2.8795   -1.4196    0.2846 C   0  0  0  0  0
    1.8775   -1.0200    1.1553 N   0  0  0  0  0
    0.9416   -1.9064    1.8538 C   0  0  0  0  0
    1.3575   -2.2679    3.2599 C   0  0  0  0  0
    2.6944   -2.4914    3.6239 C   0  0  0  0  0
    3.0282   -2.8996    4.9171 C   0  0  0  0  0
    2.0300   -3.0965    5.8665 C   0  0  0  0  0
    0.6965   -2.8856    5.5248 C   0  0  0  0  0
    0.3623   -2.4799    4.2308 C   0  0  0  0  0
    3.2256   -2.8505    0.0149 C   0  0  0  0  0
    4.6245   -0.2643   -1.1722 C   0  0  0  0  0
    5.0229   -1.3026   -1.7040 O   0  0  0  0  0
    5.2689    1.0717   -1.5190 C   0  0  0  0  0
    7.0878    0.9532   -1.5263 S   0  0  0  0  0
    7.3791    0.5789    0.1370 C   0  0  0  0  0
    6.5417    0.7689    1.1328 N   0  0  0  0  0
    7.1843    0.3119    2.2580 N   0  0  0  0  0
    8.3968   -0.1426    1.9665 N   0  0  0  0  0
    8.5324    0.0270    0.6372 N   0  0  0  0  0
    9.7367   -0.3209   -0.0876 C   0  0  0  0  0
   11.1076   -0.1931    0.5614 C   0  0  0  0  0
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   -0.0297   -1.3971    1.8562 H   0  0  0  0  0
    3.5012   -2.3498    2.9078 H   0  0  0  0  0
    4.0701   -3.0656    5.1779 H   0  0  0  0  0
    2.2919   -3.4170    6.8714 H   0  0  0  0  0
   -0.0838   -3.0428    6.2638 H   0  0  0  0  0
   -0.6882   -2.3350    3.9830 H   0  0  0  0  0
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    4.2974   -3.0126    0.1695 H   0  0  0  0  0
    2.9785   -3.1103   -1.0191 H   0  0  0  0  0
    4.9837    1.8674   -0.8284 H   0  0  0  0  0
    4.9280    1.3584   -2.5188 H   0  0  0  0  0
    9.6903   -0.0930   -1.1478 H   0  0  0  0  0
   11.1693    0.1249    1.5975 H   0  0  0  0  0
   11.9265    0.1625   -0.0539 H   0  0  0  0  0
   10.9959   -2.1225   -0.5246 H   0  0  0  0  0
   10.2377   -2.1515    1.1262 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 15  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
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 26 47  1  0  0  0
M  END

>  <Chemical Name>
SR-01000759093-1

>  <PubChem CID>
9362718

>  <Formula>
C19H21N5OS

>  <Molecular Weight>
367.471000

>  <IUPAC Name>
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)CSC3=NN=NN3C4CC4

>  <Isomeric SMILES>
CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)CSC3=NN=NN3C4CC4

>  <InChI Std. ID>
InChI=1S/C19H21N5OS/c1-13-10-17(14(2)23(13)11-15-6-4-3-5-7-15)18(25)12-26-19-20-21-22-24(19)16-8-9-16/h3-7,10,16H,8-9,11-12H2,1-2H3

>  <InChI Key>
BYSREAPWUOQKKT-UHFFFAOYSA-N

