
 CHEMBL560868

 49 52  0  0  0  0  0  0  0  0999 V2000
    3.7230   -2.2983    2.1424 C   0  0  0  0  0
    3.5439   -1.0744    3.0030 C   0  0  0  0  0
    2.2815   -0.4659    3.2141 C   0  0  0  0  0
    2.1988    0.6991    4.0187 C   0  0  0  0  0
    3.3621    1.2265    4.6016 C   0  0  0  0  0
    4.5943    0.6091    4.4106 C   0  0  0  0  0
    4.6837   -0.5345    3.6230 C   0  0  0  0  0
    0.8930    1.4190    4.2451 C   0  0  0  0  0
    1.0636   -0.9908    2.5820 C   0  0  0  0  0
    0.3478   -0.3597    1.6717 N   0  0  0  0  0
   -0.7742   -1.0753    1.2959 N   0  0  0  0  0
   -0.8597   -2.2123    1.9388 C   0  0  0  0  0
    0.3852   -2.4988    3.0710 S   0  0  0  0  0
   -1.7880   -3.2163    1.8539 N   0  0  0  0  0
   -2.8389   -3.1558    0.9702 C   0  0  0  0  0
   -3.0861   -2.2518    0.1810 O   0  0  0  0  0
   -3.7366   -4.3488    0.9668 C   0  0  0  0  0
   -4.3314   -4.7229   -0.2574 C   0  0  0  0  0
   -5.1867   -5.8253   -0.3612 C   0  0  0  0  0
   -5.4260   -6.5430    0.8370 C   0  0  0  0  0
   -4.8327   -6.1820    2.0536 C   0  0  0  0  0
   -3.9969   -5.0759    2.1267 C   0  0  0  0  0
   -6.2286   -7.6560    0.9324 O   0  0  0  0  0
   -7.1616   -7.7374   -0.1402 C   0  0  0  0  0
   -6.4525   -7.5993   -1.4702 C   0  0  0  0  0
   -5.7804   -6.2975   -1.5870 N   0  0  0  0  0
   -5.7052   -5.7977   -2.8890 C   0  0  0  0  0
   -6.0916   -6.4677   -3.8523 O   0  0  0  0  0
   -5.1842   -4.4167   -3.1734 C   0  0  0  0  0
    3.4135   -3.1938    2.6898 H   0  0  0  0  0
    4.7717   -2.4292    1.8536 H   0  0  0  0  0
    3.1512   -2.2155    1.2130 H   0  0  0  0  0
    3.3140    2.1285    5.2076 H   0  0  0  0  0
    5.4875    1.0267    4.8675 H   0  0  0  0  0
    5.6591   -0.9957    3.4794 H   0  0  0  0  0
    0.1203    0.7235    4.5882 H   0  0  0  0  0
    0.5658    1.9098    3.3232 H   0  0  0  0  0
    0.9913    2.1901    5.0168 H   0  0  0  0  0
   -1.6143   -4.0340    2.4161 H   0  0  0  0  0
   -4.0574   -4.1143   -1.1069 H   0  0  0  0  0
   -5.0472   -6.7639    2.9487 H   0  0  0  0  0
   -3.5883   -4.7882    3.0910 H   0  0  0  0  0
   -7.6512   -8.7147   -0.0777 H   0  0  0  0  0
   -7.9357   -6.9706   -0.0069 H   0  0  0  0  0
   -7.1880   -7.7328   -2.2712 H   0  0  0  0  0
   -5.6788   -8.3693   -1.5872 H   0  0  0  0  0
   -5.6252   -3.6806   -2.4970 H   0  0  0  0  0
   -5.4877   -4.1298   -4.1872 H   0  0  0  0  0
   -4.0934   -4.4135   -3.1518 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
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 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 40  1  0  0  0
 19 26  1  0  0  0
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 23 24  1  0  0  0
 24 25  1  0  0  0
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 25 46  1  0  0  0
 26 27  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 47  1  0  0  0
 29 48  1  0  0  0
 29 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL560868

>  <PubChem CID>
45267514

>  <Formula>
C21H20N4O3S

>  <Molecular Weight>
408.476000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)C2=NN=C(S2)NC(=O)C3=CC4=C(C=C3)OCCN4C(=O)C

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)C2=NN=C(S2)NC(=O)C3=CC4=C(C=C3)OCCN4C(=O)C

>  <InChI Std. ID>
InChI=1S/C21H20N4O3S/c1-12-5-4-6-13(2)18(12)20-23-24-21(29-20)22-19(27)15-7-8-17-16(11-15)25(14(3)26)9-10-28-17/h4-8,11H,9-10H2,1-3H3,(H,22,24,27)

>  <InChI Key>
BUAATPMOGDLUBH-UHFFFAOYSA-N

