
 dicumarol

 37 40  0  0  0  0  0  0  0  0999 V2000
   -1.6401    3.3632    0.5729 C   0  0  0  0  0
   -1.3915    4.1808   -0.5305 C   0  0  0  0  0
   -0.2419    3.9860   -1.2898 C   0  0  0  0  0
    0.6436    2.9693   -0.9335 C   0  0  0  0  0
    0.4352    2.1579    0.1784 C   0  0  0  0  0
   -0.7283    2.3621    0.9303 C   0  0  0  0  0
    1.4325    1.1369    0.4924 C   0  0  0  0  0
    2.4337    0.8763   -0.3642 C   0  0  0  0  0
    2.5809    1.6816   -1.6024 C   0  0  0  0  0
    3.4500    1.4072   -2.4285 O   0  0  0  0  0
    1.7490    2.7714   -1.7748 O   0  0  0  0  0
    3.4168   -0.2615   -0.2218 C   0  0  0  0  0
    4.7955    0.1880    0.1856 C   0  0  0  0  0
    5.8322    0.3257   -0.6587 C   0  0  0  0  0
    7.1556    0.6948   -0.1697 C   0  0  0  0  0
    8.2590    0.8682   -1.0142 C   0  0  0  0  0
    9.4973    1.2551   -0.4949 C   0  0  0  0  0
    9.6447    1.4682    0.8758 C   0  0  0  0  0
    8.5531    1.2928    1.7287 C   0  0  0  0  0
    7.3248    0.9107    1.1940 C   0  0  0  0  0
    6.2465    0.7586    2.0872 O   0  0  0  0  0
    4.9809    0.4081    1.6409 C   0  0  0  0  0
    4.0296    0.2896    2.4130 O   0  0  0  0  0
    5.7369    0.1495   -2.0231 O   0  0  0  0  0
    1.2592    0.4776    1.6918 O   0  0  0  0  0
   -2.5462    3.5027    1.1581 H   0  0  0  0  0
   -2.0984    4.9606   -0.8021 H   0  0  0  0  0
   -0.0431    4.6085   -2.1570 H   0  0  0  0  0
   -0.9416    1.7348    1.7934 H   0  0  0  0  0
    3.4570   -0.8213   -1.1650 H   0  0  0  0  0
    3.0478   -1.0106    0.4923 H   0  0  0  0  0
    8.1613    0.7095   -2.0868 H   0  0  0  0  0
   10.3440    1.3927   -1.1638 H   0  0  0  0  0
   10.6081    1.7727    1.2760 H   0  0  0  0  0
    8.6637    1.4594    2.7960 H   0  0  0  0  0
    4.8791    0.5186   -2.3333 H   0  0  0  0  0
    2.1390    0.2457    2.0610 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3 28  1  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 22  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 18  2  0  0  0
 17 33  1  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 19 20  2  0  0  0
 19 35  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 24 36  1  0  0  0
 25 37  1  0  0  0
M  END

>  <Chemical Name>
dicumarol

>  <PubChem CID>
54676038

>  <Formula>
C19H12O6

>  <Molecular Weight>
336.299000

>  <IUPAC Name>
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O

>  <InChI Std. ID>
InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2

>  <InChI Key>
DOBMPNYZJYQDGZ-UHFFFAOYSA-N

