
 MLS000778774

 47 50  0  0  0  0  0  0  0  0999 V2000
    1.8391    0.1090    0.2750 C   0  0  0  0  0
    3.3216    0.1019    0.0736 C   0  0  0  0  0
    4.1152   -1.0351   -0.0004 C   0  0  0  0  0
    5.7684   -0.6534   -0.2284 S   0  0  0  0  0
    5.4535    1.0155   -0.2527 C   0  0  0  0  0
    4.1212    1.2915   -0.0816 C   0  0  0  0  0
    3.7207    2.6874   -0.0912 C   0  0  0  0  0
    2.5484    3.0209    0.0776 O   0  0  0  0  0
    4.7632    3.5991   -0.3036 N   0  0  0  0  0
    6.0774    3.1557   -0.4655 C   0  0  0  0  0
    6.4452    1.9129   -0.4322 N   0  0  0  0  0
    7.3381    4.3565   -0.7104 S   0  0  0  0  0
    8.8065    3.2954   -0.8504 C   0  0  0  0  0
   10.0647    4.0870   -1.1311 C   0  0  0  0  0
   10.8101    3.8381   -2.2933 C   0  0  0  0  0
   11.9868    4.5470   -2.5493 C   0  0  0  0  0
   12.4287    5.5235   -1.6504 C   0  0  0  0  0
   11.6989    5.7726   -0.4841 C   0  0  0  0  0
   10.5304    5.0516   -0.2232 C   0  0  0  0  0
   13.6729    6.2628   -1.9700 C   0  0  0  0  0
   14.4706    5.9751   -2.8407 O   0  0  0  0  0
   13.8364    7.3563   -1.2036 O   0  0  0  0  0
    4.3593    5.0028   -0.3847 C   0  0  0  0  0
    3.9728    5.3282   -1.7866 C   0  0  0  0  0
    2.7850    5.2455   -2.4850 C   0  0  0  0  0
    3.0616    5.6949   -3.7985 C   0  0  0  0  0
    4.3958    6.0256   -3.8174 C   0  0  0  0  0
    4.9547    5.8116   -2.5998 O   0  0  0  0  0
    3.7011   -2.4681    0.0870 C   0  0  0  0  0
    1.4279   -0.9036    0.3257 H   0  0  0  0  0
    1.3440    0.6261   -0.5532 H   0  0  0  0  0
    1.5864    0.6188    1.2103 H   0  0  0  0  0
    8.6418    2.5743   -1.6590 H   0  0  0  0  0
    8.9516    2.7310    0.0778 H   0  0  0  0  0
   10.4816    3.0878   -3.0100 H   0  0  0  0  0
   12.5532    4.3390   -3.4549 H   0  0  0  0  0
   12.0316    6.5220    0.2297 H   0  0  0  0  0
    9.9791    5.2546    0.6929 H   0  0  0  0  0
   14.6587    7.7618   -1.5493 H   0  0  0  0  0
    5.1496    5.6723   -0.0352 H   0  0  0  0  0
    3.5040    5.1841    0.2775 H   0  0  0  0  0
    1.8396    4.8951   -2.0915 H   0  0  0  0  0
    2.3753    5.7670   -4.6304 H   0  0  0  0  0
    5.0641    6.4067   -4.5772 H   0  0  0  0  0
    4.5513   -3.1552    0.0219 H   0  0  0  0  0
    3.0133   -2.7107   -0.7299 H   0  0  0  0  0
    3.1909   -2.6580    1.0368 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 23  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 37  1  0  0  0
 19 38  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 39  1  0  0  0
 23 24  1  0  0  0
 23 40  1  0  0  0
 23 41  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 42  1  0  0  0
 26 27  2  0  0  0
 26 43  1  0  0  0
 27 28  1  0  0  0
 27 44  1  0  0  0
 29 45  1  0  0  0
 29 46  1  0  0  0
 29 47  1  0  0  0
M  END

>  <Chemical Name>
MLS000778774

>  <PubChem CID>
1853121

>  <Formula>
C21H18N2O4S2

>  <Molecular Weight>
426.505000

>  <IUPAC Name>
4-[[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoic acid

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(SC2=C1C(=O)N(C(=N2)SCC3=CC=C(C=C3)C(=O)O)CC4=CC=CO4)C

>  <Isomeric SMILES>
CC1=C(SC2=C1C(=O)N(C(=N2)SCC3=CC=C(C=C3)C(=O)O)CC4=CC=CO4)C

>  <InChI Std. ID>
InChI=1S/C21H18N2O4S2/c1-12-13(2)29-18-17(12)19(24)23(10-16-4-3-9-27-16)21(22-18)28-11-14-5-7-15(8-6-14)20(25)26/h3-9H,10-11H2,1-2H3,(H,25,26)

>  <InChI Key>
AMWHVEURRCUUSI-UHFFFAOYSA-N

