
 SMR000055040

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.4111   -0.0254    1.5384 C   0  0  0  0  0
    2.6122   -0.1083    0.6438 C   0  0  0  0  0
    2.9749   -1.2233   -0.0199 C   0  0  0  0  0
    4.1240   -1.1121   -0.9668 C   0  0  0  0  0
    4.3352   -1.8976   -1.8845 O   0  0  0  0  0
    5.0224    0.0243   -0.7455 C   0  0  0  0  0
    4.5579    1.0825    0.0232 C   0  0  0  0  0
    3.3096    1.0915    0.5867 O   0  0  0  0  0
    5.3632    2.1989    0.2323 C   0  0  0  0  0
    6.6393    2.2505   -0.3361 C   0  0  0  0  0
    7.1223    1.1596   -1.0643 C   0  0  0  0  0
    6.3098    0.0473   -1.2858 C   0  0  0  0  0
    7.4908    3.3175   -0.2340 O   0  0  0  0  0
    6.8433    4.5751   -0.0675 C   0  0  0  0  0
    7.7326    5.7420   -0.4663 C   0  0  0  0  0
    8.8981    5.6788   -0.8229 O   0  0  0  0  0
    7.0021    6.8950   -0.3708 O   0  0  0  0  0
    7.7070    8.0692   -0.7708 C   0  0  0  0  0
    2.2562   -2.4057    0.1135 O   0  0  0  0  0
    2.9145   -3.6145    0.0829 C   0  0  0  0  0
    4.2230   -3.8137    0.5344 C   0  0  0  0  0
    4.8189   -5.0706    0.4149 C   0  0  0  0  0
    4.0937   -6.1408   -0.1068 C   0  0  0  0  0
    2.7680   -5.9584   -0.4985 C   0  0  0  0  0
    2.1785   -4.6972   -0.4008 C   0  0  0  0  0
    0.8904   -0.9809    1.6485 H   0  0  0  0  0
    0.6971    0.7001    1.1337 H   0  0  0  0  0
    1.7084    0.3101    2.5371 H   0  0  0  0  0
    4.9750    3.0079    0.8418 H   0  0  0  0  0
    8.1264    1.1881   -1.4831 H   0  0  0  0  0
    6.6759   -0.7912   -1.8741 H   0  0  0  0  0
    6.5809    4.7057    0.9881 H   0  0  0  0  0
    5.9526    4.6357   -0.7059 H   0  0  0  0  0
    7.0097    8.9107   -0.7252 H   0  0  0  0  0
    8.0645    7.9734   -1.8008 H   0  0  0  0  0
    8.5365    8.2656   -0.0851 H   0  0  0  0  0
    4.8062   -3.0014    0.9551 H   0  0  0  0  0
    5.8534   -5.2114    0.7182 H   0  0  0  0  0
    4.5620   -7.1158   -0.2090 H   0  0  0  0  0
    2.1976   -6.7944   -0.8938 H   0  0  0  0  0
    1.1502   -4.5546   -0.7210 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  8  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 12  1  0  0  0
  6  7  2  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  9 10  2  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 30  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 18 36  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
 21 37  1  0  0  0
 22 23  2  0  0  0
 22 38  1  0  0  0
 23 24  1  0  0  0
 23 39  1  0  0  0
 24 25  2  0  0  0
 24 40  1  0  0  0
 25 41  1  0  0  0
M  END

>  <Chemical Name>
SMR000055040

>  <PubChem CID>
722777

>  <Formula>
C19H16O6

>  <Molecular Weight>
340.331000

>  <IUPAC Name>
methyl 2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetate

>  <XlogP>
3.500

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C(=O)C2=C(O1)C=C(C=C2)OCC(=O)OC)OC3=CC=CC=C3

>  <Isomeric SMILES>
CC1=C(C(=O)C2=C(O1)C=C(C=C2)OCC(=O)OC)OC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C19H16O6/c1-12-19(25-13-6-4-3-5-7-13)18(21)15-9-8-14(10-16(15)24-12)23-11-17(20)22-2/h3-10H,11H2,1-2H3

>  <InChI Key>
AKNHFZVXJDNNJF-UHFFFAOYSA-N

