
 CHEMBL2158005

 38 40  0  0  0  0  0  0  0  0999 V2000
   -0.9347   -1.1532    0.0879 C   0  0  0  0  0
   -0.7398    0.1643   -0.2520 C   0  0  0  0  0
    0.3857    0.6201   -0.8320 N   0  0  0  0  0
    1.3354   -0.2956   -1.0880 C   0  0  0  0  0
    1.2532   -1.5995   -0.7822 N   0  0  0  0  0
    0.1077   -2.0010   -0.2026 C   0  0  0  0  0
    2.8268    0.2720   -1.8491 S   0  0  0  0  0
    3.6950    0.7075   -0.3222 C   0  0  0  0  0
    4.9791    1.4161   -0.6515 C   0  0  0  0  0
    5.0898    2.7540   -0.6245 C   0  0  0  0  0
    6.3831    3.3800   -0.9530 C   0  0  0  0  0
    6.5330    4.5955   -0.9048 O   0  0  0  0  0
    7.4923    2.4609   -1.3150 C   0  0  0  0  0
    7.2586    1.1455   -1.2703 C   0  0  0  0  0
    6.0491    0.5768   -0.9443 O   0  0  0  0  0
    8.7334    3.0104   -1.6334 O   0  0  0  0  0
    8.6857    3.5849   -2.8677 C   0  0  0  0  0
    7.8919    3.3439   -3.7658 O   0  0  0  0  0
    9.6530    4.7025   -2.9515 C   0  0  0  0  0
   10.9456    4.6822   -2.4075 C   0  0  0  0  0
   11.7534    5.8272   -2.4866 C   0  0  0  0  0
   11.2899    6.9842   -3.1184 C   0  0  0  0  0
   10.0150    6.9825   -3.6908 C   0  0  0  0  0
    9.1937    5.8545   -3.6161 C   0  0  0  0  0
    9.5349    8.1771   -4.3794 N   0  0  0  0  0
    8.8094    8.0107   -5.3677 O   0  0  0  0  0
    9.9000    9.2739   -3.9340 O   0  0  0  0  0
   11.6505    3.2822   -1.6814 Cl  0  0  0  0  0
   -1.8477   -1.4995    0.5516 H   0  0  0  0  0
   -1.5025    0.9129   -0.0646 H   0  0  0  0  0
    0.0513   -3.0613    0.0277 H   0  0  0  0  0
    3.9046   -0.1967    0.2599 H   0  0  0  0  0
    3.0558    1.3511    0.2942 H   0  0  0  0  0
    4.2694    3.4182   -0.3853 H   0  0  0  0  0
    7.9962    0.3897   -1.5003 H   0  0  0  0  0
   12.7554    5.8216   -2.0599 H   0  0  0  0  0
   11.9291    7.8641   -3.1705 H   0  0  0  0  0
    8.1933    5.8689   -4.0508 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 16 17  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 28  1  0  0  0
 21 22  2  0  0  0
 21 36  1  0  0  0
 22 23  1  0  0  0
 22 37  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 24 38  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
M  CHG  2  25   1  27  -1
M  END

>  <Chemical Name>
CHEMBL2158005

>  <PubChem CID>
18572337

>  <Formula>
C17H10ClN3O6S

>  <Molecular Weight>
419.792000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CN=C(N=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl

>  <Isomeric SMILES>
C1=CN=C(N=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl

>  <InChI Std. ID>
InChI=1S/C17H10ClN3O6S/c18-13-3-2-10(21(24)25)6-12(13)16(23)27-15-8-26-11(7-14(15)22)9-28-17-19-4-1-5-20-17/h1-8H,9H2

>  <InChI Key>
CVGXGMFNRHYEOK-UHFFFAOYSA-N

