
 MLS000083916

 50 54  0  0  0  0  0  0  0  0999 V2000
    2.1552    5.3571   -6.8211 C   0  0  0  0  0
    3.0678    6.2502   -6.1932 O   0  0  0  0  0
    3.4948    5.8874   -4.9458 C   0  0  0  0  0
    3.9594    6.9359   -4.1517 C   0  0  0  0  0
    4.4295    6.6962   -2.8583 C   0  0  0  0  0
    4.4656    5.3938   -2.3464 C   0  0  0  0  0
    4.0125    4.3424   -3.1567 C   0  0  0  0  0
    3.5283    4.5868   -4.4464 C   0  0  0  0  0
    5.0234    5.1130   -0.9641 C   0  0  0  0  0
    6.4550    4.7941   -1.0136 N   0  0  0  0  0
    7.4604    5.7469   -1.0033 C   0  0  0  0  0
    8.7051    5.4602   -1.2247 N   0  0  0  0  0
    9.0687    4.1628   -1.4540 C   0  0  0  0  0
    8.1930    3.1459   -1.4576 C   0  0  0  0  0
    6.7718    3.4576   -1.1981 C   0  0  0  0  0
    5.9281    2.5658   -1.1519 O   0  0  0  0  0
    8.6731    1.7808   -1.7293 C   0  0  0  0  0
    7.9419    0.7974   -1.7972 O   0  0  0  0  0
   10.1099    1.6175   -1.9315 C   0  0  0  0  0
   10.9303    2.7333   -1.8833 C   0  0  0  0  0
   10.4347    3.9916   -1.6697 O   0  0  0  0  0
   12.3111    2.5906   -2.0591 C   0  0  0  0  0
   12.8598    1.3281   -2.3056 C   0  0  0  0  0
   12.0227    0.2074   -2.3444 C   0  0  0  0  0
   10.6506    0.3511   -2.1617 C   0  0  0  0  0
   14.2182    1.2765   -2.4483 O   0  0  0  0  0
   14.7074    0.1884   -3.2325 C   0  0  0  0  0
    7.1766    7.1410   -0.7399 C   0  0  0  0  0
    7.7065    8.2919   -1.2973 C   0  0  0  0  0
    7.1159    9.3866   -0.6226 C   0  0  0  0  0
    6.2884    8.8440    0.3302 C   0  0  0  0  0
    6.3220    7.4885    0.2717 O   0  0  0  0  0
    1.8161    5.8270   -7.7494 H   0  0  0  0  0
    1.2758    5.1873   -6.1904 H   0  0  0  0  0
    2.6385    4.4125   -7.0885 H   0  0  0  0  0
    3.9462    7.9510   -4.5406 H   0  0  0  0  0
    4.7634    7.5400   -2.2607 H   0  0  0  0  0
    4.0390    3.3158   -2.7916 H   0  0  0  0  0
    3.2058    3.7376   -5.0397 H   0  0  0  0  0
    4.4662    4.2782   -0.5206 H   0  0  0  0  0
    4.8140    5.9572   -0.3076 H   0  0  0  0  0
   12.9576    3.4629   -2.0151 H   0  0  0  0  0
   12.4052   -0.7966   -2.4962 H   0  0  0  0  0
   10.0068   -0.5271   -2.1925 H   0  0  0  0  0
   15.7989    0.2531   -3.2617 H   0  0  0  0  0
   14.3313    0.2606   -4.2584 H   0  0  0  0  0
   14.4620   -0.7834   -2.7935 H   0  0  0  0  0
    8.4329    8.3218   -2.0983 H   0  0  0  0  0
    7.2870   10.4397   -0.7965 H   0  0  0  0  0
    5.6458    9.2638    1.0919 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  2  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 13 21  1  0  0  0
 13 14  2  0  0  0
 14 17  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 25  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 22 23  2  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 43  1  0  0  0
 25 44  1  0  0  0
 26 27  1  0  0  0
 27 45  1  0  0  0
 27 46  1  0  0  0
 27 47  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 29 48  1  0  0  0
 30 31  2  0  0  0
 30 49  1  0  0  0
 31 32  1  0  0  0
 31 50  1  0  0  0
M  END

>  <Chemical Name>
MLS000083916

>  <PubChem CID>
665980

>  <Formula>
C24H18N2O6

>  <Molecular Weight>
430.416000

>  <IUPAC Name>
2-(furan-2-yl)-8-methoxy-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)CN2C(=NC3=C(C2=O)C(=O)C4=C(O3)C=C(C=C4)OC)C5=CC=CO5

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CN2C(=NC3=C(C2=O)C(=O)C4=C(O3)C=C(C=C4)OC)C5=CC=CO5

>  <InChI Std. ID>
InChI=1S/C24H18N2O6/c1-29-15-7-5-14(6-8-15)13-26-22(18-4-3-11-31-18)25-23-20(24(26)28)21(27)17-10-9-16(30-2)12-19(17)32-23/h3-12H,13H2,1-2H3

>  <InChI Key>
CUMRKQQJHRKDGD-UHFFFAOYSA-N

