
 CHEMBL564190

 46 49  0  0  0  0  0  0  0  0999 V2000
    1.4348    2.5941    2.0717 C   0  0  0  0  0
    2.6835    1.8507    1.6988 C   0  0  0  0  0
    3.9281    2.3135    2.1298 C   0  0  0  0  0
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    3.6557   -1.2277   -0.3082 C   0  0  0  0  0
    6.2758   -0.2803    0.6449 C   0  0  0  0  0
    6.5038   -1.5406    0.9631 N   0  0  0  0  0
    7.7600   -1.9667    0.5650 N   0  0  0  0  0
    8.4191   -1.0156   -0.0460 C   0  0  0  0  0
    7.5467    0.4322   -0.2797 S   0  0  0  0  0
    9.7136   -0.9666   -0.4863 N   0  0  0  0  0
   10.5659   -2.0414   -0.3739 C   0  0  0  0  0
   10.2694   -3.1870   -0.0688 O   0  0  0  0  0
   11.9862   -1.7377   -0.7082 C   0  0  0  0  0
   12.5663   -0.5070   -0.3741 C   0  0  0  0  0
   13.8987   -0.2593   -0.7013 C   0  0  0  0  0
   14.6513   -1.2267   -1.3762 C   0  0  0  0  0
   14.0887   -2.4657   -1.6742 C   0  0  0  0  0
   12.7578   -2.7245   -1.3372 C   0  0  0  0  0
   15.9522   -1.0288   -1.7618 O   0  0  0  0  0
   16.3071    0.3581   -1.7130 C   0  0  0  0  0
   15.8319    0.9869   -0.4136 C   0  0  0  0  0
   14.4008    0.9634   -0.3343 O   0  0  0  0  0
    6.4036    2.1780    2.3669 C   0  0  0  0  0
    0.5454    1.9687    1.9423 H   0  0  0  0  0
    1.3282    3.4861    1.4471 H   0  0  0  0  0
    1.4691    2.8960    3.1241 H   0  0  0  0  0
    3.9729    3.2098    2.7475 H   0  0  0  0  0
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    3.8807   -2.1173    0.2880 H   0  0  0  0  0
    4.3193   -1.1854   -1.1777 H   0  0  0  0  0
   10.0224   -0.0924   -0.8817 H   0  0  0  0  0
   12.0134    0.2502    0.1739 H   0  0  0  0  0
   14.6811   -3.2272   -2.1750 H   0  0  0  0  0
   12.3207   -3.6943   -1.5703 H   0  0  0  0  0
   17.3967    0.4255   -1.7911 H   0  0  0  0  0
   15.8699    0.8605   -2.5850 H   0  0  0  0  0
   16.1488    2.0333   -0.3612 H   0  0  0  0  0
   16.2384    0.4620    0.4597 H   0  0  0  0  0
    7.0451    1.3754    2.7442 H   0  0  0  0  0
    6.2158    2.8475    3.2134 H   0  0  0  0  0
    6.9339    2.7524    1.6015 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 32  1  0  0  0
  8 33  1  0  0  0
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  8 35  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL564190

>  <PubChem CID>
45269223

>  <Formula>
C20H19N3O3S

>  <Molecular Weight>
381.450000

>  <IUPAC Name>
N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=C(C(=C1)C)C2=NN=C(S2)NC(=O)C3=CC4=C(C=C3)OCCO4)C

>  <Isomeric SMILES>
CC1=CC(=C(C(=C1)C)C2=NN=C(S2)NC(=O)C3=CC4=C(C=C3)OCCO4)C

>  <InChI Std. ID>
InChI=1S/C20H19N3O3S/c1-11-8-12(2)17(13(3)9-11)19-22-23-20(27-19)21-18(24)14-4-5-15-16(10-14)26-7-6-25-15/h4-5,8-10H,6-7H2,1-3H3,(H,21,23,24)

>  <InChI Key>
BXLHNELWHZXRDU-UHFFFAOYSA-N

