
 CHEMBL1514567

 44 47  0  0  0  0  0  0  0  0999 V2000
    1.0055   -0.6506   -0.8083 C   0  0  0  0  0
    2.2612   -0.8272   -1.6111 C   0  0  0  0  0
    2.5748    0.0742   -2.6355 C   0  0  0  0  0
    3.7649   -0.0541   -3.3610 C   0  0  0  0  0
    4.6478   -1.0926   -3.0409 C   0  0  0  0  0
    4.3566   -1.9923   -2.0115 C   0  0  0  0  0
    3.1633   -1.8551   -1.2996 C   0  0  0  0  0
    5.3210   -2.9386   -1.7890 O   0  0  0  0  0
    5.0172   -3.9564   -0.8327 C   0  0  0  0  0
    6.1934   -4.8997   -0.6383 C   0  0  0  0  0
    7.4401   -4.5860   -1.0236 C   0  0  0  0  0
    8.5510   -5.5339   -0.7873 C   0  0  0  0  0
    9.6812   -5.2014   -1.1305 O   0  0  0  0  0
    8.1769   -6.7141   -0.1856 N   0  0  0  0  0
    9.0028   -7.7754    0.1546 C   0  0  0  0  0
    8.3602   -8.8030    0.7322 C   0  0  0  0  0
    6.6586   -8.4940    0.8914 S   0  0  0  0  0
    6.8545   -6.9153    0.1478 C   0  0  0  0  0
    5.8753   -6.0979   -0.0342 N   0  0  0  0  0
   10.4466   -7.8025   -0.0695 C   0  0  0  0  0
   10.9682   -8.2945   -1.2725 C   0  0  0  0  0
   12.3492   -8.3424   -1.4716 C   0  0  0  0  0
   13.2151   -7.9054   -0.4698 C   0  0  0  0  0
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    5.5776   -1.2069   -3.5940 H   0  0  0  0  0
    2.9078   -2.5304   -0.4894 H   0  0  0  0  0
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    4.7933   -3.5092    0.1437 H   0  0  0  0  0
    7.7005   -3.6466   -1.4957 H   0  0  0  0  0
    8.8174   -9.7228    1.0730 H   0  0  0  0  0
   10.3049   -8.6302   -2.0660 H   0  0  0  0  0
   12.7494   -8.7118   -2.4121 H   0  0  0  0  0
   14.2898   -7.9345   -0.6302 H   0  0  0  0  0
   13.3789   -7.0729    1.5100 H   0  0  0  0  0
   10.9380   -6.9834    1.8752 H   0  0  0  0  0
    5.0658    0.7277   -4.8946 H   0  0  0  0  0
    4.0589    1.9375   -4.0884 H   0  0  0  0  0
    3.3364    0.8114   -5.2695 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
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  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 26  1  0  0  0
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  8  9  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1514567

>  <PubChem CID>
16009347

>  <Formula>
C21H18N2O2S

>  <Molecular Weight>
362.447000

>  <IUPAC Name>
7-[(3,5-dimethylphenoxy)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=CC(=C1)OCC2=CC(=O)N3C(=CSC3=N2)C4=CC=CC=C4)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1)OCC2=CC(=O)N3C(=CSC3=N2)C4=CC=CC=C4)C

>  <InChI Std. ID>
InChI=1S/C21H18N2O2S/c1-14-8-15(2)10-18(9-14)25-12-17-11-20(24)23-19(13-26-21(23)22-17)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3

>  <InChI Key>
AMCCNXBMIGGOCJ-UHFFFAOYSA-N

