
 CHEMBL241567

 65 69  0  0  0  0  0  0  0  0999 V2000
    0.6358    0.0071   -2.1828 C   0  0  0  0  0
    0.9648    1.3865   -1.5876 C   0  0  0  0  0
    0.1426    1.7238   -0.2994 C   0  0  0  0  0
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    2.4383    1.4272   -1.0422 C   0  0  0  0  0
    3.3069    2.3507   -1.7507 N   0  0  0  0  0
    4.0728    1.9489   -2.8206 C   0  0  0  0  0
    4.1779    0.8036   -3.2340 O   0  0  0  0  0
    4.8379    3.0782   -3.5069 C   0  0  0  0  0
    4.3420    4.2648   -3.4377 N   0  0  0  0  0
    5.1268    5.3993   -4.2694 S   0  0  0  0  0
    5.0990    6.6140   -3.4805 O   0  0  0  0  0
    4.5927    5.4118   -5.6163 O   0  0  0  0  0
    6.7584    4.9431   -4.4159 N   0  0  0  0  0
    6.9784    3.5444   -4.6395 C   0  0  0  0  0
    6.0756    2.6635   -4.1993 C   0  0  0  0  0
    8.2119    3.0204   -5.2387 C   0  0  0  0  0
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   10.5434    1.9669   -6.3667 C   0  0  0  0  0
    9.4328    2.2106   -7.1732 C   0  0  0  0  0
    8.2660    2.7339   -6.6098 C   0  0  0  0  0
   11.9847    1.3395   -7.0644 Cl  0  0  0  0  0
    7.5953    5.9708   -5.1002 C   0  0  0  0  0
    8.6902    6.5382   -4.2236 C   0  0  0  0  0
    8.4023    7.5541   -3.3003 C   0  0  0  0  0
    9.4076    8.0859   -2.4897 C   0  0  0  0  0
   10.7090    7.5972   -2.5789 C   0  0  0  0  0
   11.0102    6.5908   -3.4929 C   0  0  0  0  0
   10.0100    6.0759   -4.3201 C   0  0  0  0  0
    3.4709    2.3509    1.1656 C   0  0  0  0  0
    0.6550    2.4352   -2.6778 C   0  0  0  0  0
    0.9444   -0.8153   -1.5301 H   0  0  0  0  0
    1.1564   -0.1403   -3.1361 H   0  0  0  0  0
   -0.4394   -0.0937   -2.3677 H   0  0  0  0  0
   -0.8727    2.0745   -0.5023 H   0  0  0  0  0
   -0.4796    0.8049    1.5705 H   0  0  0  0  0
   -0.1372   -0.3918    0.3273 H   0  0  0  0  0
    1.6788    0.6938    2.2820 H   0  0  0  0  0
    2.1520   -0.3535    0.9357 H   0  0  0  0  0
    1.2208    3.6617   -0.1675 H   0  0  0  0  0
    0.6681    3.0300    1.4014 H   0  0  0  0  0
    2.9029    0.4350   -1.1055 H   0  0  0  0  0
    3.1958    3.3530   -1.6219 H   0  0  0  0  0
    6.2323    1.5936   -4.3092 H   0  0  0  0  0
    9.2998    2.9608   -3.3659 H   0  0  0  0  0
   11.3609    2.0415   -4.3697 H   0  0  0  0  0
    9.4680    1.9950   -8.2382 H   0  0  0  0  0
    7.4025    2.9173   -7.2470 H   0  0  0  0  0
    6.9795    6.8125   -5.4447 H   0  0  0  0  0
    8.0249    5.5744   -6.0276 H   0  0  0  0  0
    7.3910    7.9480   -3.2124 H   0  0  0  0  0
    9.1720    8.8818   -1.7878 H   0  0  0  0  0
   11.4884    8.0051   -1.9407 H   0  0  0  0  0
   12.0258    6.2108   -3.5674 H   0  0  0  0  0
   10.2755    5.3137   -5.0473 H   0  0  0  0  0
    4.2916    1.6263    1.1348 H   0  0  0  0  0
    3.2551    2.5680    2.2175 H   0  0  0  0  0
    3.8211    3.2826    0.7101 H   0  0  0  0  0
    0.8786    3.4569   -2.3573 H   0  0  0  0  0
   -0.4078    2.4069   -2.9463 H   0  0  0  0  0
    1.2255    2.2405   -3.5927 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL241567

>  <PubChem CID>
44437862

>  <Formula>
C27H30ClN3O3S

>  <Molecular Weight>
512.065000

>  <IUPAC Name>
6-benzyl-5-(4-chlorophenyl)-1,1-dioxo-N-(2,2,4-trimethyl-3-bicyclo[2.2.1]heptanyl)-1,2,6-thiadiazine-3-carboxamide

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(C2CCC(C2)(C1NC(=O)C3=NS(=O)(=O)N(C(=C3)C4=CC=C(C=C4)Cl)CC5=CC=CC=C5)C)C

>  <Isomeric SMILES>
CC1(C2CCC(C2)(C1NC(=O)C3=NS(=O)(=O)N(C(=C3)C4=CC=C(C=C4)Cl)CC5=CC=CC=C5)C)C

>  <InChI Std. ID>
InChI=1S/C27H30ClN3O3S/c1-26(2)20-13-14-27(3,16-20)25(26)29-24(32)22-15-23(19-9-11-21(28)12-10-19)31(35(33,34)30-22)17-18-7-5-4-6-8-18/h4-12,15,20,25H,13-14,16-17H2,1-3H3,(H,29,32)

>  <InChI Key>
CTQQWYXODWUWFA-UHFFFAOYSA-N

