
 CID 62707005

 56 59  0  0  0  0  0  0  0  0999 V2000
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    0.5242    0.3222   -2.7086 C   0  0  0  0  0
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    4.0863   -1.1215   -2.2472 S   0  0  0  0  0
    4.1254    0.6071   -2.4432 C   0  0  0  0  0
    2.9028    1.0701   -2.6173 N   0  0  0  0  0
    5.2651    1.3761   -2.4530 N   0  0  0  0  0
    6.2851    1.0723   -1.4377 C   0  0  0  0  0
    7.5921    1.8188   -1.7161 C   0  0  0  0  0
    7.3893    3.3301   -1.9076 C   0  0  0  0  0
    6.3503    3.5199   -3.0214 C   0  0  0  0  0
    5.0353    2.8049   -2.7156 C   0  0  0  0  0
    7.0186    4.0144   -0.5734 C   0  0  0  0  0
    6.9301    5.5437   -0.6681 C   0  0  0  0  0
    6.4278    6.1746    0.6348 C   0  0  0  0  0
    7.4261    6.0354    1.6909 N   0  0  0  0  0
    7.1285    6.5255    2.9722 C   0  0  0  0  0
    5.8186    6.6236    3.4729 C   0  0  0  0  0
    5.6235    7.0266    4.7813 C   0  0  0  0  0
    6.6970    7.3106    5.5940 C   0  0  0  0  0
    8.0039    7.2029    5.1715 C   0  0  0  0  0
    8.2088    6.7897    3.8511 C   0  0  0  0  0
    6.1392    7.6734    6.8673 C   0  0  0  0  0
    6.7821    7.9988    7.8459 O   0  0  0  0  0
    4.6443    7.5609    6.7334 C   0  0  0  0  0
    4.3886    7.1566    5.3640 O   0  0  0  0  0
    0.6761    0.8721   -4.8078 H   0  0  0  0  0
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    0.3650    1.3655   -2.4040 H   0  0  0  0  0
   -0.3009   -1.6058   -2.0862 H   0  0  0  0  0
   -1.4122   -0.2425   -1.8959 H   0  0  0  0  0
   -0.0690   -0.4542   -0.7616 H   0  0  0  0  0
    6.5257    0.0031   -1.4265 H   0  0  0  0  0
    5.9052    1.3275   -0.4408 H   0  0  0  0  0
    8.3041    1.6288   -0.9043 H   0  0  0  0  0
    8.0442    1.4071   -2.6285 H   0  0  0  0  0
    8.3408    3.7587   -2.2486 H   0  0  0  0  0
    6.1615    4.5802   -3.2145 H   0  0  0  0  0
    6.7622    3.1137   -3.9555 H   0  0  0  0  0
    4.5311    3.2739   -1.8617 H   0  0  0  0  0
    4.3827    2.9315   -3.5894 H   0  0  0  0  0
    7.7781    3.7521    0.1743 H   0  0  0  0  0
    6.0684    3.6249   -0.1922 H   0  0  0  0  0
    6.2280    5.8293   -1.4576 H   0  0  0  0  0
    7.9097    5.9549   -0.9397 H   0  0  0  0  0
    5.4847    5.6894    0.9090 H   0  0  0  0  0
    6.2284    7.2385    0.4597 H   0  0  0  0  0
    8.3543    6.3247    1.3890 H   0  0  0  0  0
    4.9508    6.3799    2.8726 H   0  0  0  0  0
    8.8315    7.4129    5.8395 H   0  0  0  0  0
    9.2317    6.6679    3.5001 H   0  0  0  0  0
    4.2553    6.7911    7.4054 H   0  0  0  0  0
    4.1662    8.5277    6.9105 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 30  1  0  0  0
  1 31  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CID 62707005

>  <PubChem CID>
62707005

>  <Formula>
C21H28N4O2S

>  <Molecular Weight>
400.541000

>  <IUPAC Name>
6-[3-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]propylamino]-1-benzofuran-3-one

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)C1=NSC(=N1)N2CCC(CC2)CCCNC3=CC4=C(C=C3)C(=O)CO4

>  <Isomeric SMILES>
CC(C)C1=NSC(=N1)N2CCC(CC2)CCCNC3=CC4=C(C=C3)C(=O)CO4

>  <InChI Std. ID>
InChI=1S/C21H28N4O2S/c1-14(2)20-23-21(28-24-20)25-10-7-15(8-11-25)4-3-9-22-16-5-6-17-18(26)13-27-19(17)12-16/h5-6,12,14-15,22H,3-4,7-11,13H2,1-2H3

>  <InChI Key>
ARQOVJICMVUBAF-UHFFFAOYSA-N

