
 CHEMBL1316937

 56 60  0  0  0  0  0  0  0  0999 V2000
    4.2620    1.1164   -8.5991 C   0  0  0  0  0
    4.5799    0.5817   -7.3211 O   0  0  0  0  0
    5.5786    1.1997   -6.6193 C   0  0  0  0  0
    6.3601    2.2612   -7.0679 C   0  0  0  0  0
    7.3856    2.7730   -6.2660 C   0  0  0  0  0
    7.6090    2.2386   -4.9942 C   0  0  0  0  0
    6.8018    1.1999   -4.5156 C   0  0  0  0  0
    5.8048    0.6761   -5.3438 C   0  0  0  0  0
    7.0498    0.7138   -3.2139 N   0  0  0  0  0
    6.1746   -0.0392   -2.4519 C   0  0  0  0  0
    4.9889   -0.2307   -2.7176 O   0  0  0  0  0
    6.7347   -0.5023   -1.1082 C   0  0  0  0  0
    8.0154   -1.2041   -1.1882 N   0  0  0  0  0
    8.1253   -2.6013   -1.3156 C   0  0  0  0  0
    9.3577   -3.1722   -1.1246 C   0  0  0  0  0
   10.5570   -2.4340   -0.8419 C   0  0  0  0  0
   11.6452   -2.9548   -0.5994 O   0  0  0  0  0
   10.3828   -1.0524   -0.8896 N   0  0  0  0  0
    9.1655   -0.4117   -1.0906 C   0  0  0  0  0
    9.0796    0.8152   -1.2224 O   0  0  0  0  0
   11.5643   -0.2273   -0.6922 C   0  0  0  0  0
   11.7474    0.0539    0.7590 C   0  0  0  0  0
   12.3730   -0.6237    1.7860 C   0  0  0  0  0
   12.2215    0.1769    2.9437 C   0  0  0  0  0
   11.5128    1.2878    2.5512 C   0  0  0  0  0
   11.2198    1.2215    1.2277 O   0  0  0  0  0
    9.3538   -4.8568   -1.2335 S   0  0  0  0  0
    7.6864   -4.8897   -1.6481 C   0  0  0  0  0
    6.9370   -6.0444   -1.9606 C   0  0  0  0  0
    5.5976   -5.9128   -2.3187 C   0  0  0  0  0
    5.0113   -4.6616   -2.3557 C   0  0  0  0  0
    5.7550   -3.5219   -2.0267 C   0  0  0  0  0
    7.1256   -3.6024   -1.6577 C   0  0  0  0  0
    8.0769    3.8135   -6.8271 O   0  0  0  0  0
    9.3433    4.1162   -6.2563 C   0  0  0  0  0
    3.8993    2.1460   -8.5142 H   0  0  0  0  0
    3.4544    0.5112   -9.0223 H   0  0  0  0  0
    5.1163    1.0515   -9.2807 H   0  0  0  0  0
    6.2081    2.7062   -8.0454 H   0  0  0  0  0
    8.3795    2.6462   -4.3491 H   0  0  0  0  0
    5.1874   -0.1588   -5.0245 H   0  0  0  0  0
    7.8688    1.0778   -2.7267 H   0  0  0  0  0
    6.0063   -1.1379   -0.5955 H   0  0  0  0  0
    6.8404    0.3893   -0.4766 H   0  0  0  0  0
   11.4707    0.7118   -1.2485 H   0  0  0  0  0
   12.4514   -0.7385   -1.0831 H   0  0  0  0  0
   12.8778   -1.5778    1.7036 H   0  0  0  0  0
   12.5852   -0.0278    3.9406 H   0  0  0  0  0
   11.1578    2.1706    3.0645 H   0  0  0  0  0
    7.4024   -7.0266   -1.9410 H   0  0  0  0  0
    5.0170   -6.7942   -2.5790 H   0  0  0  0  0
    3.9693   -4.5552   -2.6507 H   0  0  0  0  0
    5.2392   -2.5715   -2.0936 H   0  0  0  0  0
    9.8153    4.8805   -6.8813 H   0  0  0  0  0
    9.9943    3.2356   -6.2551 H   0  0  0  0  0
    9.2365    4.5317   -5.2496 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 19  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 27  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
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 21 46  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 27 28  1  0  0  0
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 29 30  1  0  0  0
 29 50  1  0  0  0
 30 31  2  0  0  0
 30 51  1  0  0  0
 31 32  1  0  0  0
 31 52  1  0  0  0
 32 33  2  0  0  0
 32 53  1  0  0  0
 34 35  1  0  0  0
 35 54  1  0  0  0
 35 55  1  0  0  0
 35 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1316937

>  <PubChem CID>
16009825

>  <Formula>
C25H21N3O6S

>  <Molecular Weight>
491.518000

>  <IUPAC Name>
N-(3,5-dimethoxyphenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC(=CC(=C1)NC(=O)CN2C3=C(C(=O)N(C2=O)CC4=CC=CO4)SC5=CC=CC=C53)OC

>  <Isomeric SMILES>
COC1=CC(=CC(=C1)NC(=O)CN2C3=C(C(=O)N(C2=O)CC4=CC=CO4)SC5=CC=CC=C53)OC

>  <InChI Std. ID>
InChI=1S/C25H21N3O6S/c1-32-17-10-15(11-18(12-17)33-2)26-21(29)14-27-22-19-7-3-4-8-20(19)35-23(22)24(30)28(25(27)31)13-16-6-5-9-34-16/h3-12H,13-14H2,1-2H3,(H,26,29)

>  <InChI Key>
AMRLAXFJCULSEQ-UHFFFAOYSA-N

