
 CHEMBL2158355

 49 51  0  0  0  0  0  0  0  0999 V2000
    2.9927   -0.6953    3.8482 C   0  0  0  0  0
    3.9654    0.2656    3.1846 C   0  0  0  0  0
    4.6416    1.1833    4.2075 C   0  0  0  0  0
    5.5844    2.1805    3.5329 C   0  0  0  0  0
    6.6576    1.4502    2.9414 O   0  0  0  0  0
    7.6297    2.1739    2.3130 C   0  0  0  0  0
    8.8382    1.4941    2.1492 C   0  0  0  0  0
    9.9143    2.1035    1.5041 C   0  0  0  0  0
    9.7814    3.4030    0.9998 C   0  0  0  0  0
    8.5723    4.0879    1.1628 C   0  0  0  0  0
    7.4960    3.4705    1.8137 C   0  0  0  0  0
   10.9116    4.0838    0.3210 C   0  0  0  0  0
   11.0926    5.2905    0.3540 O   0  0  0  0  0
   11.6823    3.1330   -0.2779 O   0  0  0  0  0
   12.8021    3.6594   -0.9216 C   0  0  0  0  0
   14.0396    3.4031   -0.4815 C   0  0  0  0  0
   15.1933    3.8327   -1.0832 O   0  0  0  0  0
   15.0944    4.5604   -2.2629 C   0  0  0  0  0
   13.9150    4.8901   -2.8149 C   0  0  0  0  0
   12.6588    4.4317   -2.1820 C   0  0  0  0  0
   11.5744    4.6471   -2.7108 O   0  0  0  0  0
   16.4196    4.9779   -2.8387 C   0  0  0  0  0
   17.3045    3.5197   -3.4677 S   0  0  0  0  0
   18.7993    4.3018   -4.0119 C   0  0  0  0  0
   19.1500    5.4799   -3.4670 N   0  0  0  0  0
   20.2979    6.0261   -3.9089 C   0  0  0  0  0
   21.0934    5.4478   -4.8677 C   0  0  0  0  0
   20.6457    4.2457   -5.3590 C   0  0  0  0  0
   19.5098    3.6526   -4.9491 N   0  0  0  0  0
    2.5234   -1.3365    3.0954 H   0  0  0  0  0
    2.2005   -0.1517    4.3725 H   0  0  0  0  0
    3.5065   -1.3382    4.5698 H   0  0  0  0  0
    3.4246    0.8697    2.4468 H   0  0  0  0  0
    4.7196   -0.3126    2.6385 H   0  0  0  0  0
    5.2073    0.5682    4.9182 H   0  0  0  0  0
    3.8803    1.7328    4.7727 H   0  0  0  0  0
    5.9821    2.8689    4.2882 H   0  0  0  0  0
    5.0269    2.7434    2.7765 H   0  0  0  0  0
    8.9437    0.4833    2.5362 H   0  0  0  0  0
   10.8481    1.5555    1.4112 H   0  0  0  0  0
    8.4589    5.0976    0.7714 H   0  0  0  0  0
    6.5651    4.0212    1.8965 H   0  0  0  0  0
   14.2558    2.8149    0.3999 H   0  0  0  0  0
   13.8195    5.4642   -3.7268 H   0  0  0  0  0
   17.0016    5.4710   -2.0525 H   0  0  0  0  0
   16.2826    5.6910   -3.6594 H   0  0  0  0  0
   20.5661    6.9749   -3.4530 H   0  0  0  0  0
   22.0094    5.9067   -5.2115 H   0  0  0  0  0
   21.2017    3.7056   -6.1198 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  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 41  1  0  0  0
 11 42  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
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 27 28  1  0  0  0
 27 48  1  0  0  0
 28 29  2  0  0  0
 28 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2158355

>  <PubChem CID>
7217891

>  <Formula>
C21H20N2O5S

>  <Molecular Weight>
412.460000

>  <IUPAC Name>
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-butoxybenzoate

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCOC1=CC=C(C=C1)C(=O)OC2=COC(=CC2=O)CSC3=NC=CC=N3

>  <Isomeric SMILES>
CCCCOC1=CC=C(C=C1)C(=O)OC2=COC(=CC2=O)CSC3=NC=CC=N3

>  <InChI Std. ID>
InChI=1S/C21H20N2O5S/c1-2-3-11-26-16-7-5-15(6-8-16)20(25)28-19-13-27-17(12-18(19)24)14-29-21-22-9-4-10-23-21/h4-10,12-13H,2-3,11,14H2,1H3

>  <InChI Key>
BUGHHCRBEJONTG-UHFFFAOYSA-N

