
 SR-01000759072-1

 43 45  0  0  0  0  0  0  0  0999 V2000
    1.5579    1.4256    1.6601 C   0  0  0  0  0
    2.7906    0.7966    1.1116 C   0  0  0  0  0
    4.0224    1.3844    0.9147 C   0  0  0  0  0
    4.9261    0.4038    0.4229 C   0  0  0  0  0
    4.2037   -0.7871    0.3493 C   0  0  0  0  0
    2.8797   -0.5076    0.6601 N   0  0  0  0  0
    1.7543   -1.4399    0.5424 C   0  0  0  0  0
    1.1572   -1.4310   -0.8455 C   0  0  0  0  0
    1.5962   -2.3359   -1.8230 C   0  0  0  0  0
    1.0716   -2.2981   -3.1168 C   0  0  0  0  0
    0.0985   -1.3590   -3.4494 C   0  0  0  0  0
   -0.3576   -0.4631   -2.4866 C   0  0  0  0  0
    0.1652   -0.5014   -1.1927 C   0  0  0  0  0
    4.6925   -2.1461   -0.0377 C   0  0  0  0  0
    6.3465    0.5804    0.0656 C   0  0  0  0  0
    6.9883   -0.3310   -0.4635 O   0  0  0  0  0
    6.9714    1.9492    0.3028 C   0  0  0  0  0
    8.7345    1.8107    0.7352 S   0  0  0  0  0
    9.1155    3.4741    0.9810 C   0  0  0  0  0
    8.3424    4.5099    0.7503 N   0  0  0  0  0
    9.0863    5.6152    1.0921 N   0  0  0  0  0
   10.2897    5.2649    1.5284 N   0  0  0  0  0
   10.3094    3.9210    1.4644 N   0  0  0  0  0
   11.4726    3.1867    1.8745 C   0  0  0  0  0
    1.8090    2.3353    2.2166 H   0  0  0  0  0
    1.0366    0.7600    2.3535 H   0  0  0  0  0
    0.8778    1.7119    0.8543 H   0  0  0  0  0
    4.2323    2.4263    1.1225 H   0  0  0  0  0
    0.9970   -1.1722    1.2860 H   0  0  0  0  0
    2.0952   -2.4409    0.8225 H   0  0  0  0  0
    2.3577   -3.0758   -1.5898 H   0  0  0  0  0
    1.4292   -2.9979   -3.8679 H   0  0  0  0  0
   -0.3023   -1.3240   -4.4588 H   0  0  0  0  0
   -1.1162    0.2714   -2.7437 H   0  0  0  0  0
   -0.2085    0.2076   -0.4596 H   0  0  0  0  0
    4.0992   -2.9476    0.4081 H   0  0  0  0  0
    5.7171   -2.3078    0.3109 H   0  0  0  0  0
    4.6777   -2.2595   -1.1254 H   0  0  0  0  0
    6.4750    2.4542    1.1347 H   0  0  0  0  0
    6.8479    2.5420   -0.6098 H   0  0  0  0  0
   11.1658    2.3348    2.4862 H   0  0  0  0  0
   12.1222    3.8362    2.4676 H   0  0  0  0  0
   12.0008    2.8486    0.9799 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 28  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
  7 29  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 13  2  0  0  0
 12 34  1  0  0  0
 13 35  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 19 23  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 24 41  1  0  0  0
 24 42  1  0  0  0
 24 43  1  0  0  0
M  END

>  <Chemical Name>
SR-01000759072-1

>  <PubChem CID>
2460650

>  <Formula>
C17H19N5OS

>  <Molecular Weight>
341.433000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)CSC3=NN=NN3C

>  <Isomeric SMILES>
CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)CSC3=NN=NN3C

>  <InChI Std. ID>
InChI=1S/C17H19N5OS/c1-12-9-15(16(23)11-24-17-18-19-20-21(17)3)13(2)22(12)10-14-7-5-4-6-8-14/h4-9H,10-11H2,1-3H3

>  <InChI Key>
AHPQZCDAMIJFNI-UHFFFAOYSA-N

