
 CHEMBL2177249

 53 55  0  0  0  0  0  0  0  0999 V2000
    0.8886    2.1650    2.8802 C   0  0  0  0  0
    2.4071    2.2184    2.8265 C   0  0  0  0  0
    2.9081    2.5025    1.4108 C   0  0  0  0  0
    4.4362    2.5414    1.3605 C   0  0  0  0  0
    4.9379    2.8457   -0.0525 C   0  0  0  0  0
    6.4455    2.8606   -0.1143 C   0  0  0  0  0
    7.1518    4.0336    0.1633 C   0  0  0  0  0
    8.5436    4.0200    0.1216 C   0  0  0  0  0
    9.2618    2.8678   -0.1853 C   0  0  0  0  0
   10.7173    2.9632   -0.2179 C   0  0  0  0  0
   11.3484    4.1235    0.0196 C   0  0  0  0  0
   10.5857    5.3414    0.3906 C   0  0  0  0  0
   11.1416    6.3933    0.6854 O   0  0  0  0  0
    9.2001    5.2317    0.4082 O   0  0  0  0  0
   12.8466    4.2534   -0.0447 C   0  0  0  0  0
   13.3313    4.6439   -1.4231 C   0  0  0  0  0
   13.4942    5.9944   -1.7653 C   0  0  0  0  0
   13.8795    6.3675   -3.0561 C   0  0  0  0  0
   14.1304    5.3819   -4.0106 C   0  0  0  0  0
   13.9765    4.0336   -3.6807 C   0  0  0  0  0
   13.5735    3.6660   -2.3969 C   0  0  0  0  0
   14.0007    7.7148   -3.2580 O   0  0  0  0  0
   13.8926    8.1533   -4.6068 C   0  0  0  0  0
    8.5601    1.6823   -0.4657 C   0  0  0  0  0
    7.1579    1.6877   -0.4210 C   0  0  0  0  0
    9.3215    0.5793   -0.7640 O   0  0  0  0  0
    8.6391   -0.5984   -1.1747 C   0  0  0  0  0
    0.5523    1.9672    3.9027 H   0  0  0  0  0
    0.5014    1.3697    2.2353 H   0  0  0  0  0
    0.4507    3.1145    2.5560 H   0  0  0  0  0
    2.8130    1.2640    3.1815 H   0  0  0  0  0
    2.7637    2.9973    3.5106 H   0  0  0  0  0
    2.5037    3.4611    1.0636 H   0  0  0  0  0
    2.5381    1.7287    0.7272 H   0  0  0  0  0
    4.8382    1.5783    1.6999 H   0  0  0  0  0
    4.8076    3.3020    2.0591 H   0  0  0  0  0
    4.5505    3.8146   -0.3921 H   0  0  0  0  0
    4.5511    2.1018   -0.7604 H   0  0  0  0  0
    6.6293    4.9536    0.4124 H   0  0  0  0  0
   11.2755    2.0685   -0.4756 H   0  0  0  0  0
   13.3187    3.3021    0.2378 H   0  0  0  0  0
   13.2166    4.9695    0.7002 H   0  0  0  0  0
   13.3003    6.7716   -1.0272 H   0  0  0  0  0
   14.4573    5.6314   -5.0137 H   0  0  0  0  0
   14.1694    3.2680   -4.4275 H   0  0  0  0  0
   13.4473    2.6112   -2.1627 H   0  0  0  0  0
   13.8438    9.2468   -4.5997 H   0  0  0  0  0
   12.9735    7.7809   -5.0738 H   0  0  0  0  0
   14.7748    7.8655   -5.1886 H   0  0  0  0  0
    6.5882    0.7847   -0.6183 H   0  0  0  0  0
    9.3933   -1.3482   -1.4313 H   0  0  0  0  0
    8.0349   -0.4154   -2.0693 H   0  0  0  0  0
    8.0308   -1.0043   -0.3600 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6 25  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 24  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 40  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 41  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
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 22 23  1  0  0  0
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 24 26  1  0  0  0
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 27 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2177249

>  <PubChem CID>
70677677

>  <Formula>
C23H26O4

>  <Molecular Weight>
366.457000

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

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C23H26O4/c1-4-5-6-8-17-13-21(26-3)20-15-18(23(24)27-22(20)14-17)11-16-9-7-10-19(12-16)25-2/h7,9-10,12-15H,4-6,8,11H2,1-3H3

>  <InChI Key>
FUDLPNVYTSNVGM-UHFFFAOYSA-N

