
 BDBM86213

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.3950   -0.8475   -0.0623 C   0  0  0  0  0
    4.4477   -0.2792   -0.9941 C   0  0  0  0  0
    5.1924    0.7510   -0.3307 O   0  0  0  0  0
    4.6578    2.0010   -0.3961 C   0  0  0  0  0
    3.6190    2.3151   -0.9579 O   0  0  0  0  0
    5.5106    2.9996    0.3013 C   0  0  0  0  0
    6.9706    3.1590   -0.0581 C   0  0  0  0  0
    5.9698    4.2239   -0.4504 C   0  0  0  0  0
    5.8453    5.5618    0.2060 C   0  0  0  0  0
    5.0691    5.5132    1.4981 C   0  0  0  0  0
    4.5923    6.7091    2.0696 C   0  0  0  0  0
    3.8879    6.6981    3.2748 C   0  0  0  0  0
    3.6528    5.4934    3.9300 C   0  0  0  0  0
    4.1190    4.3023    3.3770 C   0  0  0  0  0
    4.8127    4.3128    2.1645 C   0  0  0  0  0
    5.2492    3.0945    1.7172 O   0  0  0  0  0
    7.2062    6.1616    0.4116 N   0  0  0  0  0
    7.3836    7.1759   -0.2744 O   0  0  0  0  0
    2.8665   -1.6797   -0.5363 H   0  0  0  0  0
    2.6634   -0.0826    0.2164 H   0  0  0  0  0
    3.8539   -1.2031    0.8662 H   0  0  0  0  0
    4.0040    0.0870   -1.9264 H   0  0  0  0  0
    5.1615   -1.0646   -1.2650 H   0  0  0  0  0
    7.3770    2.5314   -0.8427 H   0  0  0  0  0
    7.6683    3.3568    0.7474 H   0  0  0  0  0
    5.7288    4.2899   -1.5074 H   0  0  0  0  0
    5.2940    6.2153   -0.4844 H   0  0  0  0  0
    4.7789    7.6636    1.5779 H   0  0  0  0  0
    3.5305    7.6312    3.7043 H   0  0  0  0  0
    3.1108    5.4812    4.8717 H   0  0  0  0  0
    3.9401    3.3616    3.8915 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  6  8  1  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 17  1  0  0  0
  9 27  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  2  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 14 15  2  0  0  0
 14 31  1  0  0  0
 15 16  1  0  0  0
 17 18  2  0  0  0
M  END

>  <Chemical Name>
BDBM86213

>  <PubChem CID>
57055199

>  <Formula>
C13H13NO4

>  <Molecular Weight>
247.250000

>  <IUPAC Name>
ethyl 7-nitroso-7,7a-dihydro-1H-cyclopropa[b]chromene-1a-carboxylate

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)C12CC1C(C3=CC=CC=C3O2)N=O

>  <Isomeric SMILES>
CCOC(=O)C12CC1C(C3=CC=CC=C3O2)N=O

>  <InChI Std. ID>
InChI=1S/C13H13NO4/c1-2-17-12(15)13-7-9(13)11(14-16)8-5-3-4-6-10(8)18-13/h3-6,9,11H,2,7H2,1H3

>  <InChI Key>
FINYWNDRBPWDDL-UHFFFAOYSA-N

