
 MLS000094053

 41 43  0  0  0  0  0  0  0  0999 V2000
    3.3580   -1.0149   -0.8135 C   0  0  0  0  0
    3.2791   -0.3541    0.5565 C   0  0  0  0  0
    3.7705    1.1011    0.5802 C   0  0  0  0  0
    3.3853    1.7116    1.9234 C   0  0  0  0  0
    2.3233    2.2978    2.1118 O   0  0  0  0  0
    4.2967    1.4427    2.9002 O   0  0  0  0  0
    4.0022    1.9745    4.1992 C   0  0  0  0  0
    3.1034    1.0224    4.9645 C   0  0  0  0  0
    5.5764    1.2092    0.2349 S   0  0  0  0  0
    5.8335    2.9560    0.2772 C   0  0  0  0  0
    4.8057    3.7966    0.5369 N   0  0  0  0  0
    5.0596    5.1160    0.5901 C   0  0  0  0  0
    6.2378    5.7316    0.4019 N   0  0  0  0  0
    7.2314    4.8581    0.1312 C   0  0  0  0  0
    7.1070    3.4792    0.0526 C   0  0  0  0  0
    8.3185    2.9230   -0.2414 N   0  0  0  0  0
    9.2024    3.9049   -0.3609 N   0  0  0  0  0
    8.5740    5.0945   -0.1336 N   0  0  0  0  0
    9.2963    6.3214   -0.1913 C   0  0  0  0  0
    8.6781    7.5511    0.0815 C   0  0  0  0  0
    9.4141    8.7385    0.0141 C   0  0  0  0  0
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   11.3904    7.4924   -0.5984 C   0  0  0  0  0
   10.6624    6.3015   -0.5303 C   0  0  0  0  0
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    3.8313   -0.9594    1.2871 H   0  0  0  0  0
    2.2300   -0.3809    0.8806 H   0  0  0  0  0
    3.2556    1.6728   -0.2011 H   0  0  0  0  0
    3.5626    2.9759    4.1277 H   0  0  0  0  0
    4.9575    2.0802    4.7237 H   0  0  0  0  0
    2.1295    0.9217    4.4745 H   0  0  0  0  0
    2.9431    1.3777    5.9862 H   0  0  0  0  0
    3.5456    0.0215    5.0017 H   0  0  0  0  0
    4.2104    5.7572    0.8134 H   0  0  0  0  0
    7.6302    7.6294    0.3536 H   0  0  0  0  0
    8.9428    9.6936    0.2253 H   0  0  0  0  0
   12.4433    7.4839   -0.8624 H   0  0  0  0  0
   11.1800    5.3683   -0.7500 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
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  2 30  1  0  0  0
  3  9  1  0  0  0
  3  4  1  0  0  0
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  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
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  7 32  1  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
MLS000094053

>  <PubChem CID>
3236943

>  <Formula>
C16H16FN5O2S

>  <Molecular Weight>
361.395000

>  <IUPAC Name>
ethyl 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC(C(=O)OCC)SC1=NC=NC2=C1N=NN2C3=CC=C(C=C3)F

>  <Isomeric SMILES>
CCC(C(=O)OCC)SC1=NC=NC2=C1N=NN2C3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C16H16FN5O2S/c1-3-12(16(23)24-4-2)25-15-13-14(18-9-19-15)22(21-20-13)11-7-5-10(17)6-8-11/h5-9,12H,3-4H2,1-2H3

>  <InChI Key>
AACUKVXTFOXDGE-UHFFFAOYSA-N

