
 MLS002157414

 49 53  0  0  0  0  0  0  0  0999 V2000
    7.2972    6.3128   -8.2584 C   0  0  0  0  0
    8.0163    7.3136   -7.5464 O   0  0  0  0  0
    8.0847    7.1729   -6.1855 C   0  0  0  0  0
    8.7814    8.2008   -5.5329 C   0  0  0  0  0
    8.9292    8.1330   -4.1393 C   0  0  0  0  0
    8.4004    7.0716   -3.4034 C   0  0  0  0  0
    7.6818    6.0631   -4.0688 C   0  0  0  0  0
    7.5356    6.1194   -5.4574 C   0  0  0  0  0
    8.6715    7.0975   -2.0538 N   0  0  0  0  0
    9.4266    8.1251   -1.7820 C   0  0  0  0  0
    9.7286    9.2149   -3.0517 S   0  0  0  0  0
   10.0504    8.4018   -0.6004 N   0  0  0  0  0
   10.1861    7.5301    0.4452 C   0  0  0  0  0
   10.6908    7.9577    1.4863 O   0  0  0  0  0
    9.7412    6.0714    0.3085 C   0  0  0  0  0
   10.5438    5.3244   -0.7505 C   0  0  0  0  0
   11.5695    4.5389    0.0184 C   0  0  0  0  0
   12.5144    3.9982   -0.5365 O   0  0  0  0  0
   11.2028    4.5355    1.3658 N   0  0  0  0  0
    9.9633    5.2534    1.5692 C   0  0  0  0  0
   11.8635    3.8372    2.4158 C   0  0  0  0  0
   13.0235    3.0839    2.1880 C   0  0  0  0  0
   13.6664    2.4139    3.2323 C   0  0  0  0  0
   13.1500    2.4673    4.5259 C   0  0  0  0  0
   12.0094    3.2167    4.7788 C   0  0  0  0  0
   11.3684    3.8875    3.7309 C   0  0  0  0  0
   13.7142    1.8177    5.5919 O   0  0  0  0  0
   14.6436    0.8191    5.1564 C   0  0  0  0  0
   15.5546    1.3668    4.0704 C   0  0  0  0  0
   14.7999    1.7124    2.9053 O   0  0  0  0  0
    7.3208    6.5740   -9.3201 H   0  0  0  0  0
    6.2482    6.2851   -7.9448 H   0  0  0  0  0
    7.7694    5.3308   -8.1457 H   0  0  0  0  0
    9.2124    9.0200   -6.1005 H   0  0  0  0  0
    7.2673    5.2364   -3.5007 H   0  0  0  0  0
    6.9921    5.3105   -5.9347 H   0  0  0  0  0
   10.4878    9.3048   -0.4904 H   0  0  0  0  0
    8.6666    6.0828    0.0958 H   0  0  0  0  0
   11.0707    5.9733   -1.4550 H   0  0  0  0  0
    9.9136    4.6169   -1.2992 H   0  0  0  0  0
    9.1678    4.5047    1.6757 H   0  0  0  0  0
    9.9939    5.8713    2.4699 H   0  0  0  0  0
   13.4690    2.9992    1.2027 H   0  0  0  0  0
   11.6084    3.2741    5.7865 H   0  0  0  0  0
   10.4752    4.4498    3.9838 H   0  0  0  0  0
   15.2332    0.5140    6.0261 H   0  0  0  0  0
   14.0771   -0.0517    4.8038 H   0  0  0  0  0
   16.2889    0.6104    3.7764 H   0  0  0  0  0
   16.0974    2.2573    4.4104 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
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  7 35  1  0  0  0
  8 36  1  0  0  0
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 29 49  1  0  0  0
M  END

>  <Chemical Name>
MLS002157414

>  <PubChem CID>
16309570

>  <Formula>
C21H19N3O5S

>  <Molecular Weight>
425.459000

>  <IUPAC Name>
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC2=C(C=C1)N=C(S2)NC(=O)C3CC(=O)N(C3)C4=CC5=C(C=C4)OCCO5

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)N=C(S2)NC(=O)C3CC(=O)N(C3)C4=CC5=C(C=C4)OCCO5

>  <InChI Std. ID>
InChI=1S/C21H19N3O5S/c1-27-14-3-4-15-18(10-14)30-21(22-15)23-20(26)12-8-19(25)24(11-12)13-2-5-16-17(9-13)29-7-6-28-16/h2-5,9-10,12H,6-8,11H2,1H3,(H,22,23,26)

>  <InChI Key>
DZLMOMQAXUSPAG-UHFFFAOYSA-N

