
 MLS000115918

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.0053   -1.9038    2.8359 C   0  0  0  0  0
    1.3759   -2.2354    1.4461 C   0  0  0  0  0
    0.6555   -2.3945    0.2832 C   0  0  0  0  0
    1.5939   -2.7339   -0.7204 C   0  0  0  0  0
    2.8346   -2.7688   -0.1121 C   0  0  0  0  0
    2.7001   -2.4483    1.2109 O   0  0  0  0  0
    4.1469   -3.0661   -0.6519 C   0  0  0  0  0
    4.3274   -3.2503   -1.8578 O   0  0  0  0  0
    5.3001   -3.0619    0.3481 C   0  0  0  0  0
    6.6631   -4.1524   -0.1810 S   0  0  0  0  0
    5.8368   -5.6719   -0.1548 C   0  0  0  0  0
    4.8188   -5.9602    0.6189 N   0  0  0  0  0
    4.4242   -7.2374    0.3205 N   0  0  0  0  0
    5.2228   -7.7160   -0.6177 C   0  0  0  0  0
    6.1267   -6.7342   -0.9678 N   0  0  0  0  0
    7.0976   -6.7814   -2.0299 C   0  0  0  0  0
    5.0632   -9.0383   -1.1582 C   0  0  0  0  0
    3.8691   -9.7374   -1.2084 C   0  0  0  0  0
    4.0088  -11.0376   -1.7736 C   0  0  0  0  0
    5.3129  -11.3048   -2.1201 C   0  0  0  0  0
    6.3515   -9.9988   -1.7519 S   0  0  0  0  0
   -0.0531   -1.6352    2.9067 H   0  0  0  0  0
    1.5968   -1.0585    3.2006 H   0  0  0  0  0
    1.1852   -2.7608    3.4923 H   0  0  0  0  0
   -0.4149   -2.2874    0.1742 H   0  0  0  0  0
    1.4013   -2.9425   -1.7643 H   0  0  0  0  0
    4.9713   -3.3810    1.3413 H   0  0  0  0  0
    5.6790   -2.0378    0.4237 H   0  0  0  0  0
    7.4344   -5.7784   -2.2971 H   0  0  0  0  0
    6.6384   -7.2260   -2.9163 H   0  0  0  0  0
    7.9529   -7.3708   -1.6909 H   0  0  0  0  0
    2.9311   -9.3243   -0.8529 H   0  0  0  0  0
    3.1954  -11.7399   -1.9093 H   0  0  0  0  0
    5.7084  -12.2098   -2.5608 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
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M  END

>  <Chemical Name>
MLS000115918

>  <PubChem CID>
713182

>  <Formula>
C14H13N3O2S2

>  <Molecular Weight>
319.397000

>  <IUPAC Name>
1-(5-methylfuran-2-yl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=C(O1)C(=O)CSC2=NN=C(N2C)C3=CC=CS3

>  <Isomeric SMILES>
CC1=CC=C(O1)C(=O)CSC2=NN=C(N2C)C3=CC=CS3

>  <InChI Std. ID>
InChI=1S/C14H13N3O2S2/c1-9-5-6-11(19-9)10(18)8-21-14-16-15-13(17(14)2)12-4-3-7-20-12/h3-7H,8H2,1-2H3

>  <InChI Key>
AAHHTLQERBOQHF-UHFFFAOYSA-N

