
 CHEMBL549909

 49 52  0  0  0  0  0  0  0  0999 V2000
    6.0151    1.0428   -4.7758 C   0  0  0  0  0
    5.8148    0.7949   -3.3036 C   0  0  0  0  0
    5.7999    1.8971   -2.4412 C   0  0  0  0  0
    5.6200    1.7495   -1.0605 C   0  0  0  0  0
    5.3624    0.4664   -0.5280 C   0  0  0  0  0
    5.3771   -0.6712   -1.3887 C   0  0  0  0  0
    5.6888   -0.5057   -2.7691 C   0  0  0  0  0
    5.8854   -1.6943   -3.6834 C   0  0  0  0  0
    5.0527   -2.0028   -0.8355 C   0  0  0  0  0
    5.6329   -2.5748    0.2030 N   0  0  0  0  0
    5.0529   -3.7905    0.5316 N   0  0  0  0  0
    4.0746   -4.0959   -0.2830 C   0  0  0  0  0
    3.7288   -2.9213   -1.4674 S   0  0  0  0  0
    3.2976   -5.2221   -0.3644 N   0  0  0  0  0
    3.3121   -6.1826    0.6158 C   0  0  0  0  0
    3.8472   -6.1104    1.7141 O   0  0  0  0  0
    2.5315   -7.4069    0.2937 C   0  0  0  0  0
    2.6293   -8.0103   -0.9657 C   0  0  0  0  0
    1.9381   -9.1970   -1.2118 C   0  0  0  0  0
    1.1212   -9.7598   -0.2246 C   0  0  0  0  0
    1.0305   -9.1607    1.0306 C   0  0  0  0  0
    1.7433   -7.9890    1.2945 C   0  0  0  0  0
    0.4040  -10.9136   -0.4080 O   0  0  0  0  0
    0.3614  -11.3041   -1.7854 C   0  0  0  0  0
    1.7250  -11.1452   -2.4377 C   0  0  0  0  0
    2.1179   -9.7665   -2.4472 O   0  0  0  0  0
    5.1316    0.2984    0.9593 C   0  0  0  0  0
    5.6848    2.9838   -0.1992 C   0  0  0  0  0
    5.3444    0.4124   -5.3692 H   0  0  0  0  0
    7.0529    0.8429   -5.0576 H   0  0  0  0  0
    5.7799    2.0800   -5.0393 H   0  0  0  0  0
    5.9494    2.8943   -2.8544 H   0  0  0  0  0
    6.6387   -1.4837   -4.4498 H   0  0  0  0  0
    4.9456   -1.9555   -4.1784 H   0  0  0  0  0
    6.2713   -2.5632   -3.1410 H   0  0  0  0  0
    2.6676   -5.2876   -1.1475 H   0  0  0  0  0
    3.2792   -7.6061   -1.7353 H   0  0  0  0  0
    0.4139   -9.6098    1.8048 H   0  0  0  0  0
    1.6894   -7.5342    2.2826 H   0  0  0  0  0
    0.0449  -12.3513   -1.8230 H   0  0  0  0  0
   -0.3983  -10.6983   -2.2941 H   0  0  0  0  0
    1.6913  -11.4884   -3.4765 H   0  0  0  0  0
    2.4936  -11.7254   -1.9115 H   0  0  0  0  0
    4.3069   -0.3931    1.1580 H   0  0  0  0  0
    4.8488    1.2344    1.4486 H   0  0  0  0  0
    6.0455   -0.0692    1.4372 H   0  0  0  0  0
    6.4012    2.8433    0.6168 H   0  0  0  0  0
    4.6965    3.2161    0.2091 H   0  0  0  0  0
    6.0217    3.8562   -0.7701 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
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 12 14  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 26  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 38  1  0  0  0
 22 39  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 40  1  0  0  0
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 25 42  1  0  0  0
 25 43  1  0  0  0
 27 44  1  0  0  0
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 28 47  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL549909

>  <PubChem CID>
45271759

>  <Formula>
C21H21N3O3S

>  <Molecular Weight>
395.477000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=C(C(=C1C)C2=NN=C(S2)NC(=O)C3=CC4=C(C=C3)OCCO4)C)C

>  <Isomeric SMILES>
CC1=CC(=C(C(=C1C)C2=NN=C(S2)NC(=O)C3=CC4=C(C=C3)OCCO4)C)C

>  <InChI Std. ID>
InChI=1S/C21H21N3O3S/c1-11-9-12(2)14(4)18(13(11)3)20-23-24-21(28-20)22-19(25)15-5-6-16-17(10-15)27-8-7-26-16/h5-6,9-10H,7-8H2,1-4H3,(H,22,24,25)

>  <InChI Key>
ATHZSHXZRMFCBP-UHFFFAOYSA-N

