
 CHEMBL2177257

 53 55  0  0  0  0  0  0  0  0999 V2000
    0.1676    3.2686   -2.5327 C   0  0  0  0  0
    1.6807    3.3103   -2.6761 C   0  0  0  0  0
    2.3769    3.0515   -1.3403 C   0  0  0  0  0
    3.8989    3.0977   -1.4869 C   0  0  0  0  0
    4.5927    2.8245   -0.1505 C   0  0  0  0  0
    6.0953    2.8659   -0.2829 C   0  0  0  0  0
    6.7902    4.0583   -0.0702 C   0  0  0  0  0
    8.1758    4.0769   -0.2090 C   0  0  0  0  0
    8.8999    2.9419   -0.5627 C   0  0  0  0  0
   10.3475    3.0732   -0.6928 C   0  0  0  0  0
   10.9664    4.2466   -0.4877 C   0  0  0  0  0
   10.1988    5.4442   -0.0679 C   0  0  0  0  0
   10.7448    6.5113    0.1959 O   0  0  0  0  0
    8.8194    5.3056    0.0299 O   0  0  0  0  0
   12.4589    4.4057   -0.6181 C   0  0  0  0  0
   12.8914    4.8451   -2.0031 C   0  0  0  0  0
   12.9149    6.2165   -2.3116 C   0  0  0  0  0
   13.2783    6.6559   -3.5832 C   0  0  0  0  0
   13.6178    5.7304   -4.5643 C   0  0  0  0  0
   13.6025    4.3645   -4.2737 C   0  0  0  0  0
   13.2511    3.9143   -2.9959 C   0  0  0  0  0
   13.1992    2.5914   -2.6390 O   0  0  0  0  0
   13.9918    1.6967   -3.4110 C   0  0  0  0  0
    8.2074    1.7403   -0.7930 C   0  0  0  0  0
    6.8116    1.7121   -0.6477 C   0  0  0  0  0
    8.9697    0.6530   -1.1402 O   0  0  0  0  0
    8.2859   -0.5115   -1.5843 C   0  0  0  0  0
   -0.3101    3.4518   -3.5003 H   0  0  0  0  0
   -0.1811    4.0335   -1.8315 H   0  0  0  0  0
   -0.1654    2.2913   -2.1690 H   0  0  0  0  0
    1.9780    4.2899   -3.0681 H   0  0  0  0  0
    1.9928    2.5585   -3.4104 H   0  0  0  0  0
    2.0748    2.0707   -0.9532 H   0  0  0  0  0
    2.0558    3.8013   -0.6070 H   0  0  0  0  0
    4.2011    4.0809   -1.8695 H   0  0  0  0  0
    4.2186    2.3575   -2.2312 H   0  0  0  0  0
    4.2900    1.8447    0.2405 H   0  0  0  0  0
    4.2720    3.5595    0.5988 H   0  0  0  0  0
    6.2643    4.9694    0.2034 H   0  0  0  0  0
   10.9124    2.1938   -0.9880 H   0  0  0  0  0
   12.9618    3.4663   -0.3522 H   0  0  0  0  0
   12.8406    5.1182    0.1249 H   0  0  0  0  0
   12.6426    6.9530   -1.5570 H   0  0  0  0  0
   13.2867    7.7195   -3.8073 H   0  0  0  0  0
   13.8887    6.0710   -5.5602 H   0  0  0  0  0
   13.8534    3.6737   -5.0716 H   0  0  0  0  0
   13.9973    0.7299   -2.8982 H   0  0  0  0  0
   15.0291    2.0421   -3.4821 H   0  0  0  0  0
   13.5572    1.5420   -4.4035 H   0  0  0  0  0
    6.2513    0.7960   -0.8093 H   0  0  0  0  0
    9.0381   -1.2348   -1.9136 H   0  0  0  0  0
    7.6397   -0.2911   -2.4405 H   0  0  0  0  0
    7.7201   -0.9701   -0.7671 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 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 47  1  0  0  0
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 24 25  2  0  0  0
 24 26  1  0  0  0
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 27 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2177257

>  <PubChem CID>
70677953

>  <Formula>
C23H26O4

>  <Molecular Weight>
366.457000

>  <IUPAC Name>
5-methoxy-3-[(2-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=C3OC)C(=C1)OC

>  <Isomeric SMILES>
CCCCCC1=CC2=C(C=C(C(=O)O2)CC3=CC=CC=C3OC)C(=C1)OC

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

>  <InChI Key>
VZYCAUIYIZSPQY-UHFFFAOYSA-N

