
 CHEMBL2158342

 43 45  0  0  0  0  0  0  0  0999 V2000
    1.5695    1.7123   -3.2971 C   0  0  0  0  0
    2.4516    1.0139   -2.3058 C   0  0  0  0  0
    2.7453   -0.2796   -2.5384 N   0  0  0  0  0
    3.5389   -0.8655   -1.6197 C   0  0  0  0  0
    4.0669   -0.3097   -0.5104 N   0  0  0  0  0
    3.7376    0.9814   -0.3315 C   0  0  0  0  0
    2.9325    1.6932   -1.1985 C   0  0  0  0  0
    3.9512   -2.5781   -1.9226 S   0  0  0  0  0
    2.7277   -3.3587   -1.8153 O   0  0  0  0  0
    4.7742   -2.6316   -3.1227 O   0  0  0  0  0
    5.0022   -2.9927   -0.5362 C   0  0  0  0  0
    5.4066   -4.4357   -0.6530 C   0  0  0  0  0
    6.5228   -4.8369   -1.2832 C   0  0  0  0  0
    6.8285   -6.2800   -1.3748 C   0  0  0  0  0
    7.7837   -6.6840   -2.0278 O   0  0  0  0  0
    5.8839   -7.1989   -0.6872 C   0  0  0  0  0
    4.8186   -6.6638   -0.0836 C   0  0  0  0  0
    4.5454   -5.3196   -0.0169 O   0  0  0  0  0
    6.0556   -8.5827   -0.7955 O   0  0  0  0  0
    7.2034   -9.0353   -0.2152 C   0  0  0  0  0
    7.9186   -8.4430    0.5755 O   0  0  0  0  0
    7.4476  -10.4421   -0.6518 C   0  0  0  0  0
    8.6038  -11.0904   -0.2018 C   0  0  0  0  0
    8.8436  -12.4163   -0.5955 C   0  0  0  0  0
    7.9677  -13.1079   -1.4327 C   0  0  0  0  0
    6.8176  -12.4542   -1.8791 C   0  0  0  0  0
    6.5577  -11.1330   -1.4925 C   0  0  0  0  0
    8.2382  -14.7194   -1.9833 Cl  0  0  0  0  0
   10.0383  -13.0600   -0.0996 N   0  0  0  0  0
    9.8870  -14.0096    0.6789 O   0  0  0  0  0
   11.1207  -12.5756   -0.4529 O   0  0  0  0  0
    1.2981    1.0414   -4.1185 H   0  0  0  0  0
    2.0883    2.5775   -3.7217 H   0  0  0  0  0
    0.6479    2.0479   -2.8116 H   0  0  0  0  0
    4.1504    1.4516    0.5575 H   0  0  0  0  0
    2.6929    2.7335   -1.0160 H   0  0  0  0  0
    4.4430   -2.8242    0.3892 H   0  0  0  0  0
    5.8756   -2.3338   -0.5599 H   0  0  0  0  0
    7.2063   -4.1626   -1.7839 H   0  0  0  0  0
    4.0479   -7.2411    0.4075 H   0  0  0  0  0
    9.3099  -10.5697    0.4447 H   0  0  0  0  0
    6.1147  -12.9629   -2.5371 H   0  0  0  0  0
    5.6521  -10.6580   -1.8669 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 19 20  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 42  1  0  0  0
 27 43  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
M  CHG  2  29   1  31  -1
M  END

>  <Chemical Name>
CHEMBL2158342

>  <PubChem CID>
46905034

>  <Formula>
C18H12ClN3O8S

>  <Molecular Weight>
465.817000

>  <IUPAC Name>
[6-[(4-methylpyrimidin-2-yl)sulfonylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=NC(=NC=C1)S(=O)(=O)CC2=CC(=O)C(=CO2)OC(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]

>  <Isomeric SMILES>
CC1=NC(=NC=C1)S(=O)(=O)CC2=CC(=O)C(=CO2)OC(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C18H12ClN3O8S/c1-10-4-5-20-18(21-10)31(27,28)9-12-7-15(23)16(8-29-12)30-17(24)11-2-3-13(19)14(6-11)22(25)26/h2-8H,9H2,1H3

>  <InChI Key>
DFOSJWCBIGVTNN-UHFFFAOYSA-N

