
 MLS000527948

 40 42  0  0  0  0  0  0  0  0999 V2000
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    3.3842   -0.2616    0.1358 C   0  0  0  0  0
    1.8529   -0.3317   -0.1044 C   0  0  0  0  0
    3.6264   -0.6886    1.5914 C   0  0  0  0  0
    3.8378    1.2158   -0.0733 C   0  0  0  0  0
    2.9624    2.0746   -0.2384 O   0  0  0  0  0
    5.1840    1.5479   -0.0094 N   0  0  0  0  0
    6.3499    0.6442   -0.0731 C   0  0  0  0  0
    7.6225    1.4871    0.0631 C   0  0  0  0  0
    7.0786    2.8728   -0.0023 C   0  0  0  0  0
    5.6846    2.8749   -0.0298 C   0  0  0  0  0
    4.9983    4.0779   -0.0491 C   0  0  0  0  0
    5.7246    5.2784   -0.0551 C   0  0  0  0  0
    7.1329    5.2804   -0.0360 C   0  0  0  0  0
    7.8115    4.0547    0.0019 C   0  0  0  0  0
    7.8996    6.5219   -0.0343 C   0  0  0  0  0
    7.4698    7.7041   -0.6060 C   0  0  0  0  0
    8.6588    8.9205   -0.3957 S   0  0  0  0  0
    9.6579    7.7883    0.4183 C   0  0  0  0  0
    9.1619    6.5835    0.5400 N   0  0  0  0  0
   10.8587    8.1402    0.9066 N   0  0  0  0  0
    5.0206   -1.5695   -0.5275 H   0  0  0  0  0
    4.1114   -0.8122   -1.8483 H   0  0  0  0  0
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    1.4676   -1.3457    0.0554 H   0  0  0  0  0
    4.6860   -0.7369    1.8485 H   0  0  0  0  0
    3.2016   -1.6798    1.7878 H   0  0  0  0  0
    3.1620    0.0190    2.2884 H   0  0  0  0  0
    6.3052   -0.1131    0.7104 H   0  0  0  0  0
    6.3391    0.1454   -1.0479 H   0  0  0  0  0
    8.1113    1.3090    1.0260 H   0  0  0  0  0
    8.3248    1.2816   -0.7505 H   0  0  0  0  0
    3.9149    4.1237   -0.0527 H   0  0  0  0  0
    5.1660    6.2113   -0.0540 H   0  0  0  0  0
    8.8981    4.0277    0.0355 H   0  0  0  0  0
    6.5505    7.9154   -1.1314 H   0  0  0  0  0
   11.2430    7.5135    1.6044 H   0  0  0  0  0
   11.0228    9.1216    1.0913 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
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  5  7  1  0  0  0
  5  6  2  0  0  0
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  8  9  1  0  0  0
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 21 40  1  0  0  0
M  END

>  <Chemical Name>
MLS000527948

>  <PubChem CID>
3231177

>  <Formula>
C16H19N3OS

>  <Molecular Weight>
301.408000

>  <IUPAC Name>
1-[5-(2-amino-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2,2-dimethylpropan-1-one

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)C(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)N

>  <Isomeric SMILES>
CC(C)(C)C(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)N

>  <InChI Std. ID>
InChI=1S/C16H19N3OS/c1-16(2,3)14(20)19-7-6-11-8-10(4-5-13(11)19)12-9-21-15(17)18-12/h4-5,8-9H,6-7H2,1-3H3,(H2,17,18)

>  <InChI Key>
AAEXTICMMYDGTO-UHFFFAOYSA-N

