
 MLS000086722

 48 49  0  0  0  0  0  0  0  0999 V2000
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    4.5819   -1.0015   -0.3970 C   0  0  0  0  0
    4.9681    0.4556   -0.1254 C   0  0  0  0  0
    4.5463    1.4121   -1.2533 C   0  0  0  0  0
    4.7417    2.8506   -0.9950 N   0  0  0  0  0
    3.8787    3.3293    0.0851 C   0  0  0  0  0
    6.1597    3.1944   -0.8000 C   0  0  0  0  0
    6.4002    4.7028   -0.6970 C   0  0  0  0  0
    7.8873    5.0387   -0.6479 C   0  0  0  0  0
    8.0567    6.4524   -0.3832 N   0  0  0  0  0
    9.1230    6.9687    0.3156 C   0  0  0  0  0
   10.0617    6.2800    0.7092 O   0  0  0  0  0
    9.0610    8.4768    0.6011 C   0  0  0  0  0
    7.8841    9.1388    0.0638 N   0  0  0  0  0
    7.8163    9.7018   -1.2277 C   0  0  0  0  0
    8.8313    9.7523   -2.1733 C   0  0  0  0  0
    8.5632   10.3482   -3.4103 C   0  0  0  0  0
    7.2942   10.8740   -3.6926 C   0  0  0  0  0
    6.2764   10.8133   -2.7400 C   0  0  0  0  0
    6.5556   10.2287   -1.5154 C   0  0  0  0  0
    5.4539   10.0179   -0.1474 S   0  0  0  0  0
    6.7108    9.2108    0.8034 C   0  0  0  0  0
    6.5174    8.7688    1.9241 O   0  0  0  0  0
    5.0615   -2.6760   -1.6675 H   0  0  0  0  0
    6.4008   -1.5374   -1.4493 H   0  0  0  0  0
    5.0431   -1.1286   -2.5185 H   0  0  0  0  0
    4.8097   -1.5920    0.4986 H   0  0  0  0  0
    3.5003   -1.0769   -0.5586 H   0  0  0  0  0
    6.0508    0.5109    0.0356 H   0  0  0  0  0
    4.4899    0.7522    0.8149 H   0  0  0  0  0
    3.4881    1.2433   -1.4927 H   0  0  0  0  0
    5.0901    1.1576   -2.1711 H   0  0  0  0  0
    2.8499    2.9763   -0.0501 H   0  0  0  0  0
    3.8162    4.4224    0.0783 H   0  0  0  0  0
    4.2263    3.0108    1.0733 H   0  0  0  0  0
    6.7333    2.8170   -1.6562 H   0  0  0  0  0
    6.5616    2.7119    0.0988 H   0  0  0  0  0
    5.9289    5.0969    0.2119 H   0  0  0  0  0
    5.9364    5.2215   -1.5457 H   0  0  0  0  0
    8.3696    4.8210   -1.6066 H   0  0  0  0  0
    8.3956    4.4597    0.1307 H   0  0  0  0  0
    7.4182    7.1000   -0.8267 H   0  0  0  0  0
    9.9702    8.9504    0.2196 H   0  0  0  0  0
    9.0559    8.5910    1.6913 H   0  0  0  0  0
    9.8205    9.3492   -1.9852 H   0  0  0  0  0
    9.3470   10.4051   -4.1635 H   0  0  0  0  0
    7.1025   11.3320   -4.6609 H   0  0  0  0  0
    5.2916   11.2156   -2.9574 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
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 22 23  2  0  0  0
M  END

>  <Chemical Name>
MLS000086722

>  <PubChem CID>
3239520

>  <Formula>
C17H25N3O2S

>  <Molecular Weight>
335.466000

>  <IUPAC Name>
N-[3-[butyl(methyl)amino]propyl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCN(C)CCCNC(=O)CN1C2=CC=CC=C2SC1=O

>  <Isomeric SMILES>
CCCCN(C)CCCNC(=O)CN1C2=CC=CC=C2SC1=O

>  <InChI Std. ID>
InChI=1S/C17H25N3O2S/c1-3-4-11-19(2)12-7-10-18-16(21)13-20-14-8-5-6-9-15(14)23-17(20)22/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H,18,21)

>  <InChI Key>
FOVXFYNKMOHPDL-UHFFFAOYSA-N

