
 CHEMBL2158271

 46 48  0  0  0  0  0  0  0  0999 V2000
    1.4437    3.0606   -1.9819 C   0  0  0  0  0
    1.7026    3.4560   -0.6394 O   0  0  0  0  0
    2.9115    3.0771   -0.1107 C   0  0  0  0  0
    2.9759    2.9665    1.2946 C   0  0  0  0  0
    4.1803    2.6085    1.9038 C   0  0  0  0  0
    5.3116    2.3672    1.1099 C   0  0  0  0  0
    5.2616    2.4654   -0.2825 C   0  0  0  0  0
    4.0524    2.8390   -0.8868 C   0  0  0  0  0
    6.3823    2.1492   -1.1962 C   0  0  0  0  0
    6.5564    2.7273   -2.2588 O   0  0  0  0  0
    7.0462    1.0591   -0.7220 O   0  0  0  0  0
    7.7216    0.4050   -1.7500 C   0  0  0  0  0
    9.0542    0.3805   -1.8444 C   0  0  0  0  0
    9.7548   -0.2921   -2.8167 O   0  0  0  0  0
    9.0435   -1.0368   -3.7509 C   0  0  0  0  0
    7.7020   -1.0865   -3.7757 C   0  0  0  0  0
    6.9337   -0.3638   -2.7465 C   0  0  0  0  0
    5.7093   -0.4231   -2.7064 O   0  0  0  0  0
    9.8982   -1.7639   -4.7484 C   0  0  0  0  0
   10.4444   -3.3384   -4.0387 S   0  0  0  0  0
   11.3851   -3.8755   -5.4324 C   0  0  0  0  0
   12.6777   -3.5118   -5.4799 N   0  0  0  0  0
   13.3682   -3.9186   -6.5605 C   0  0  0  0  0
   12.8141   -4.6547   -7.5810 C   0  0  0  0  0
   11.4830   -4.9604   -7.4374 C   0  0  0  0  0
   10.7438   -4.5775   -6.3801 N   0  0  0  0  0
    6.5552    2.0781    1.7951 N   0  0  0  0  0
    7.5300    2.7869    1.5168 O   0  0  0  0  0
    6.5390    1.1663    2.6319 O   0  0  0  0  0
    1.8119    3.2237    1.9720 O   0  0  0  0  0
    1.8213    3.0920    3.3869 C   0  0  0  0  0
    0.3858    3.2502   -2.1872 H   0  0  0  0  0
    1.6260    1.9899   -2.1248 H   0  0  0  0  0
    2.0293    3.6583   -2.6874 H   0  0  0  0  0
    4.2650    2.5203    2.9832 H   0  0  0  0  0
    4.0204    2.9341   -1.9700 H   0  0  0  0  0
    9.7204    0.8909   -1.1629 H   0  0  0  0  0
    7.1370   -1.6625   -4.4967 H   0  0  0  0  0
   10.7645   -1.1476   -5.0139 H   0  0  0  0  0
    9.3363   -1.9546   -5.6699 H   0  0  0  0  0
   14.4128   -3.6243   -6.5789 H   0  0  0  0  0
   13.3898   -4.9715   -8.4390 H   0  0  0  0  0
   10.9536   -5.5379   -8.1889 H   0  0  0  0  0
    0.8152    3.3199    3.7514 H   0  0  0  0  0
    2.5116    3.8088    3.8437 H   0  0  0  0  0
    2.0602    2.0662    3.6865 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 36  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 41  1  0  0  0
 24 25  1  0  0  0
 24 42  1  0  0  0
 25 26  2  0  0  0
 25 43  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 30 31  1  0  0  0
 31 44  1  0  0  0
 31 45  1  0  0  0
 31 46  1  0  0  0
M  CHG  2  27   1  29  -1
M  END

>  <Chemical Name>
CHEMBL2158271

>  <PubChem CID>
18572395

>  <Formula>
C19H15N3O8S

>  <Molecular Weight>
445.402000

>  <IUPAC Name>
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4,5-dimethoxy-2-nitrobenzoate

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
COC1=C(C=C(C(=C1)C(=O)OC2=COC(=CC2=O)CSC3=NC=CC=N3)[N+](=O)[O-])OC

>  <Isomeric SMILES>
COC1=C(C=C(C(=C1)C(=O)OC2=COC(=CC2=O)CSC3=NC=CC=N3)[N+](=O)[O-])OC

>  <InChI Std. ID>
InChI=1S/C19H15N3O8S/c1-27-15-7-12(13(22(25)26)8-16(15)28-2)18(24)30-17-9-29-11(6-14(17)23)10-31-19-20-4-3-5-21-19/h3-9H,10H2,1-2H3

>  <InChI Key>
BJZYCHKZQGDNSB-UHFFFAOYSA-N

