
 MLS000624310

 41 43  0  0  0  0  0  0  0  0999 V2000
    2.3236    4.0846   -2.2010 C   0  0  0  0  0
    3.1631    3.2758   -1.2169 C   0  0  0  0  0
    4.6079    3.7643   -1.0236 C   0  0  0  0  0
    5.3750    3.7115   -2.3414 C   0  0  0  0  0
    5.7049    4.6734   -3.0225 O   0  0  0  0  0
    5.6029    2.4056   -2.6818 O   0  0  0  0  0
    6.1564    2.1840   -3.9887 C   0  0  0  0  0
    7.6629    2.3518   -3.9818 C   0  0  0  0  0
    4.6494    5.4431   -0.2874 S   0  0  0  0  0
    6.3737    5.6583   -0.0821 C   0  0  0  0  0
    7.1372    4.6288    0.0938 N   0  0  0  0  0
    8.4562    4.9669    0.2823 N   0  0  0  0  0
    8.9762    6.2484    0.3141 C   0  0  0  0  0
   10.2654    6.2030    0.5428 N   0  0  0  0  0
   10.6173    4.8818    0.6555 N   0  0  0  0  0
    9.5393    4.1255    0.4936 C   0  0  0  0  0
    9.5436    2.6586    0.5324 C   0  0  0  0  0
   10.7483    1.9866    0.7488 C   0  0  0  0  0
   10.8913    0.6363    0.7978 N   0  0  0  0  0
    9.7742   -0.0955    0.6231 C   0  0  0  0  0
    8.5272    0.4601    0.4040 C   0  0  0  0  0
    8.4157    1.8512    0.3600 C   0  0  0  0  0
    8.0916    7.3289    0.1100 C   0  0  0  0  0
    6.7922    7.0813   -0.0926 C   0  0  0  0  0
    1.3404    3.6169   -2.3203 H   0  0  0  0  0
    2.7915    4.1257   -3.1893 H   0  0  0  0  0
    2.1597    5.1078   -1.8521 H   0  0  0  0  0
    3.1849    2.2375   -1.5723 H   0  0  0  0  0
    2.6489    3.2508   -0.2474 H   0  0  0  0  0
    5.1028    3.0908   -0.3150 H   0  0  0  0  0
    5.6807    2.8384   -4.7278 H   0  0  0  0  0
    5.9053    1.1549   -4.2648 H   0  0  0  0  0
    7.9448    3.3856   -3.7550 H   0  0  0  0  0
    8.0830    2.0863   -4.9563 H   0  0  0  0  0
    8.1204    1.7193   -3.2139 H   0  0  0  0  0
   11.6779    2.5347    0.8945 H   0  0  0  0  0
    9.9117   -1.1722    0.6653 H   0  0  0  0  0
    7.6570   -0.1730    0.2702 H   0  0  0  0  0
    7.4322    2.2714    0.1890 H   0  0  0  0  0
    8.4865    8.3391    0.1194 H   0  0  0  0  0
    6.0675    7.8686   -0.2593 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
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  3 30  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
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  7 32  1  0  0  0
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  8 34  1  0  0  0
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M  END

>  <Chemical Name>
MLS000624310

>  <PubChem CID>
16189291

>  <Formula>
C16H17N5O2S

>  <Molecular Weight>
343.405000

>  <IUPAC Name>
ethyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(C(=O)OCC)SC1=NN2C(=NN=C2C3=CN=CC=C3)C=C1

>  <Isomeric SMILES>
CCC(C(=O)OCC)SC1=NN2C(=NN=C2C3=CN=CC=C3)C=C1

>  <InChI Std. ID>
InChI=1S/C16H17N5O2S/c1-3-12(16(22)23-4-2)24-14-8-7-13-18-19-15(21(13)20-14)11-6-5-9-17-10-11/h5-10,12H,3-4H2,1-2H3

>  <InChI Key>
BUPVLXNJKKOQAW-UHFFFAOYSA-N

