
 CHEMBL1557707

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.7554    2.6476   -1.0615 C   0  0  0  0  0
    1.6835    1.6396   -1.3408 C   0  0  0  0  0
    2.9643    1.6688   -0.7690 C   0  0  0  0  0
    3.3065    2.7153    0.1015 C   0  0  0  0  0
    2.3733    3.7263    0.3703 C   0  0  0  0  0
    1.0983    3.6977   -0.2094 C   0  0  0  0  0
    2.7475    4.8398    1.2520 N   0  0  0  0  0
    1.9062    5.7264    1.4514 O   0  0  0  0  0
    3.8879    4.8297    1.7377 O   0  0  0  0  0
    3.9382    0.6069   -1.1593 C   0  0  0  0  0
    3.7244   -0.2017   -2.0512 O   0  0  0  0  0
    5.0836    0.7653   -0.4377 O   0  0  0  0  0
    6.0800   -0.1493   -0.7895 C   0  0  0  0  0
    7.2041    0.2401   -1.3978 C   0  0  0  0  0
    8.2392   -0.5919   -1.7465 O   0  0  0  0  0
    8.1410   -1.9404   -1.4259 C   0  0  0  0  0
    7.0682   -2.4629   -0.8095 C   0  0  0  0  0
    5.9518   -1.5796   -0.4113 C   0  0  0  0  0
    5.0015   -2.0132    0.2297 O   0  0  0  0  0
    9.3157   -2.7733   -1.8628 C   0  0  0  0  0
   10.7800   -2.3549   -0.8709 S   0  0  0  0  0
   11.9500   -3.4926   -1.5683 C   0  0  0  0  0
   11.5324   -4.3694   -2.4984 N   0  0  0  0  0
   12.4552   -5.2284   -2.9702 C   0  0  0  0  0
   13.7631   -5.2427   -2.5521 C   0  0  0  0  0
   14.0886   -4.3044   -1.6031 C   0  0  0  0  0
   13.2065   -3.4232   -1.0968 N   0  0  0  0  0
   -0.2320    2.6170   -1.5178 H   0  0  0  0  0
    1.4049    0.8319   -2.0187 H   0  0  0  0  0
    4.2952    2.7560    0.5537 H   0  0  0  0  0
    0.3693    4.4817   -0.0128 H   0  0  0  0  0
    7.4155    1.2608   -1.6834 H   0  0  0  0  0
    6.9718   -3.5114   -0.5609 H   0  0  0  0  0
    9.5159   -2.5848   -2.9234 H   0  0  0  0  0
    9.0894   -3.8384   -1.7420 H   0  0  0  0  0
   12.0965   -5.9301   -3.7180 H   0  0  0  0  0
   14.4865   -5.9445   -2.9418 H   0  0  0  0  0
   15.0970   -4.2312   -1.2060 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 31  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 34  1  0  0  0
 20 35  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 36  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 26 27  2  0  0  0
 26 38  1  0  0  0
M  CHG  2   7   1   9  -1
M  END

>  <Chemical Name>
CHEMBL1557707

>  <PubChem CID>
7217938

>  <Formula>
C17H11N3O6S

>  <Molecular Weight>
385.350000

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

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C17H11N3O6S/c21-14-8-13(10-27-17-18-5-2-6-19-17)25-9-15(14)26-16(22)11-3-1-4-12(7-11)20(23)24/h1-9H,10H2

>  <InChI Key>
CCOYLGNMVJOAKJ-UHFFFAOYSA-N

