
 CHEMBL2387532

 49 51  0  0  0  0  0  0  0  0999 V2000
    0.9029    2.2122    2.8807 C   0  0  0  0  0
    2.4213    2.2494    2.8180 C   0  0  0  0  0
    2.9172    2.5194    1.3980 C   0  0  0  0  0
    4.4453    2.5448    1.3416 C   0  0  0  0  0
    4.9463    2.8357   -0.0747 C   0  0  0  0  0
    6.4540    2.8433   -0.1366 C   0  0  0  0  0
    7.1654    4.0121    0.1447 C   0  0  0  0  0
    8.5569    3.9911    0.1080 C   0  0  0  0  0
    9.2707    2.8359   -0.1992 C   0  0  0  0  0
   10.7271    2.9237   -0.2245 C   0  0  0  0  0
   11.3622    4.0795    0.0245 C   0  0  0  0  0
   10.6037    5.2989    0.3950 C   0  0  0  0  0
   11.1638    6.3484    0.6940 O   0  0  0  0  0
    9.2178    5.1990    0.4026 O   0  0  0  0  0
   12.8617    4.2009   -0.0187 C   0  0  0  0  0
   13.3704    4.6351   -1.3767 C   0  0  0  0  0
   13.4963    5.9969   -1.6882 C   0  0  0  0  0
   13.9298    6.3979   -2.9537 C   0  0  0  0  0
   14.2377    5.4383   -3.9149 C   0  0  0  0  0
   14.1159    4.0815   -3.6232 C   0  0  0  0  0
   13.6807    3.6814   -2.3580 C   0  0  0  0  0
   14.8188    5.9801   -5.6304 Br  0  0  0  0  0
    8.5638    1.6548   -0.4842 C   0  0  0  0  0
    7.1613    1.6673   -0.4430 C   0  0  0  0  0
    9.3201    0.5484   -0.7797 O   0  0  0  0  0
    8.6336   -0.6191   -1.2135 C   0  0  0  0  0
    0.5704    2.0238    3.9067 H   0  0  0  0  0
    0.5030    1.4170    2.2428 H   0  0  0  0  0
    0.4725    3.1645    2.5537 H   0  0  0  0  0
    2.8191    1.2933    3.1767 H   0  0  0  0  0
    2.7895    3.0287    3.4949 H   0  0  0  0  0
    2.5199    3.4789    1.0457 H   0  0  0  0  0
    2.5381    1.7440    0.7212 H   0  0  0  0  0
    4.8407    1.5804    1.6858 H   0  0  0  0  0
    4.8255    3.3066    2.0344 H   0  0  0  0  0
    4.5636    3.8042   -0.4211 H   0  0  0  0  0
    4.5549    2.0884   -0.7763 H   0  0  0  0  0
    6.6465    4.9340    0.3945 H   0  0  0  0  0
   11.2817    2.0265   -0.4809 H   0  0  0  0  0
   13.3244    3.2383    0.2397 H   0  0  0  0  0
   13.2262    4.8903    0.7537 H   0  0  0  0  0
   13.2484    6.7559   -0.9471 H   0  0  0  0  0
   14.0172    7.4577   -3.1774 H   0  0  0  0  0
   14.3516    3.3301   -4.3719 H   0  0  0  0  0
   13.5810    2.6193   -2.1448 H   0  0  0  0  0
    6.5875    0.7667   -0.6419 H   0  0  0  0  0
    9.3855   -1.3709   -1.4735 H   0  0  0  0  0
    8.0395   -0.4195   -2.1118 H   0  0  0  0  0
    8.0148   -1.0322   -0.4109 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6 24  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 23  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 21 45  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2387532

>  <PubChem CID>
71682950

>  <Formula>
C22H23BrO3

>  <Molecular Weight>
415.327000

>  <IUPAC Name>
3-[(4-bromophenyl)methyl]-5-methoxy-7-pentylchromen-2-one

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCC1=CC2=C(C=C(C(=O)O2)CC3=CC=C(C=C3)Br)C(=C1)OC

>  <Isomeric SMILES>
CCCCCC1=CC2=C(C=C(C(=O)O2)CC3=CC=C(C=C3)Br)C(=C1)OC

>  <InChI Std. ID>
InChI=1S/C22H23BrO3/c1-3-4-5-6-16-12-20(25-2)19-14-17(22(24)26-21(19)13-16)11-15-7-9-18(23)10-8-15/h7-10,12-14H,3-6,11H2,1-2H3

>  <InChI Key>
CMVXSXQKCIEASR-UHFFFAOYSA-N

