
 CHEMBL2158345

 41 43  0  0  0  0  0  0  0  0999 V2000
    2.9037   -0.8975    3.4921 C   0  0  0  0  0
    3.9505   -0.6872    2.4342 C   0  0  0  0  0
    4.9215    0.3268    2.5123 C   0  0  0  0  0
    5.8869    0.5093    1.5124 C   0  0  0  0  0
    5.9015   -0.3444    0.4050 C   0  0  0  0  0
    4.9456   -1.3655    0.3123 C   0  0  0  0  0
    3.9820   -1.5334    1.3154 C   0  0  0  0  0
    6.9343   -0.2357   -0.6634 C   0  0  0  0  0
    7.0069   -0.9965   -1.6163 O   0  0  0  0  0
    7.7396    0.8354   -0.4086 O   0  0  0  0  0
    9.0029    0.6985   -0.9891 C   0  0  0  0  0
    9.5115    1.6211   -1.8113 C   0  0  0  0  0
   10.7738    1.5801   -2.3511 O   0  0  0  0  0
   11.5985    0.5082   -2.0292 C   0  0  0  0  0
   11.2133   -0.4877   -1.2157 C   0  0  0  0  0
    9.8805   -0.4335   -0.5864 C   0  0  0  0  0
    9.5451   -1.2593    0.2563 O   0  0  0  0  0
   12.9410    0.5354   -2.7035 C   0  0  0  0  0
   14.1142    1.4859   -1.6956 S   0  0  0  0  0
   15.5577    1.2866   -2.7048 C   0  0  0  0  0
   16.7433    1.2609   -2.0734 N   0  0  0  0  0
   17.8331    1.1246   -2.8500 C   0  0  0  0  0
   17.7800    1.0172   -4.2194 C   0  0  0  0  0
   16.5211    1.0552   -4.7644 C   0  0  0  0  0
   15.3976    1.1843   -4.0353 N   0  0  0  0  0
    4.9627    1.2435    3.6446 N   0  0  0  0  0
    4.9529    2.4541    3.3836 O   0  0  0  0  0
    5.0312    0.7519    4.7779 O   0  0  0  0  0
    3.3624   -1.2494    4.4211 H   0  0  0  0  0
    2.1697   -1.6494    3.1835 H   0  0  0  0  0
    2.3556    0.0316    3.6795 H   0  0  0  0  0
    6.6241    1.3022    1.6193 H   0  0  0  0  0
    4.9523   -2.0465   -0.5385 H   0  0  0  0  0
    3.2569   -2.3403    1.2139 H   0  0  0  0  0
    8.9793    2.5059   -2.1306 H   0  0  0  0  0
   11.8440   -1.3277   -0.9568 H   0  0  0  0  0
   12.8356    0.9861   -3.6964 H   0  0  0  0  0
   13.3214   -0.4836   -2.8380 H   0  0  0  0  0
   18.7807    1.1052   -2.3203 H   0  0  0  0  0
   18.6710    0.9120   -4.8245 H   0  0  0  0  0
   16.3706    0.9821   -5.8382 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 39  1  0  0  0
 23 24  1  0  0  0
 23 40  1  0  0  0
 24 25  2  0  0  0
 24 41  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
M  CHG  2  26   1  28  -1
M  END

>  <Chemical Name>
CHEMBL2158345

>  <PubChem CID>
7217946

>  <Formula>
C18H13N3O6S

>  <Molecular Weight>
399.377000

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

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=C(C=C(C=C1)C(=O)OC2=COC(=CC2=O)CSC3=NC=CC=N3)[N+](=O)[O-]

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)C(=O)OC2=COC(=CC2=O)CSC3=NC=CC=N3)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C18H13N3O6S/c1-11-3-4-12(7-14(11)21(24)25)17(23)27-16-9-26-13(8-15(16)22)10-28-18-19-5-2-6-20-18/h2-9H,10H2,1H3

>  <InChI Key>
ADBWXKRHRFJRHX-UHFFFAOYSA-N

