
 CHEMBL2387533

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.8264    0.1080    0.9513 C   0  0  0  0  0
    2.3026    0.2278    0.6777 C   0  0  0  0  0
    3.1291   -0.9018    0.7899 C   0  0  0  0  0
    4.5119   -0.8543    0.5883 C   0  0  0  0  0
    5.1239    0.3878    0.3338 C   0  0  0  0  0
    4.2945    1.5126    0.1251 C   0  0  0  0  0
    2.8886    1.4387    0.2591 C   0  0  0  0  0
    2.0498    2.6661    0.0056 C   0  0  0  0  0
    4.8272    2.7610   -0.1032 O   0  0  0  0  0
    5.4904    2.8765   -1.3623 C   0  0  0  0  0
    6.6233    0.5195    0.2709 C   0  0  0  0  0
    5.2388   -2.1214    0.6082 C   0  0  0  0  0
    4.6300   -3.2839    0.8873 C   0  0  0  0  0
    3.2092   -3.3105    1.2936 C   0  0  0  0  0
    2.6656   -4.3247    1.7220 O   0  0  0  0  0
    2.5084   -2.1235    1.1475 O   0  0  0  0  0
    5.3367   -4.6109    0.7977 C   0  0  0  0  0
    5.0994   -5.2898   -0.5387 C   0  0  0  0  0
    4.0127   -6.1713   -0.6743 C   0  0  0  0  0
    3.7253   -6.7642   -1.9018 C   0  0  0  0  0
    4.5229   -6.4880   -3.0071 C   0  0  0  0  0
    5.6058   -5.6135   -2.8896 C   0  0  0  0  0
    5.8934   -5.0001   -1.6653 C   0  0  0  0  0
    6.9308   -4.1253   -1.4674 O   0  0  0  0  0
    7.4948   -3.5281   -2.6289 C   0  0  0  0  0
    0.4269    1.0295    1.3867 H   0  0  0  0  0
    0.6141   -0.6772    1.6848 H   0  0  0  0  0
    0.2873   -0.1196    0.0266 H   0  0  0  0  0
    2.4747    3.2773   -0.7974 H   0  0  0  0  0
    1.9757    3.2688    0.9152 H   0  0  0  0  0
    1.0424    2.4029   -0.3332 H   0  0  0  0  0
    5.3218    2.0252   -2.0312 H   0  0  0  0  0
    6.5632    3.0024   -1.1867 H   0  0  0  0  0
    5.1264    3.7816   -1.8562 H   0  0  0  0  0
    6.9496    1.5064    0.6129 H   0  0  0  0  0
    6.9750    0.3553   -0.7521 H   0  0  0  0  0
    7.1211   -0.1907    0.9379 H   0  0  0  0  0
    6.2775   -2.1277    0.2960 H   0  0  0  0  0
    5.0243   -5.2747    1.6145 H   0  0  0  0  0
    6.4159   -4.4859    0.9586 H   0  0  0  0  0
    3.3720   -6.3878    0.1799 H   0  0  0  0  0
    2.8763   -7.4368   -1.9933 H   0  0  0  0  0
    4.3018   -6.9530   -3.9643 H   0  0  0  0  0
    6.2091   -5.4346   -3.7732 H   0  0  0  0  0
    6.7250   -3.0592   -3.2511 H   0  0  0  0  0
    8.0785   -4.2566   -3.2002 H   0  0  0  0  0
    8.1787   -2.7403   -2.2984 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3 16  1  0  0  0
  3  4  1  0  0  0
  4 12  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
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 25 46  1  0  0  0
 25 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2387533

>  <PubChem CID>
71682639

>  <Formula>
C21H22O4

>  <Molecular Weight>
338.403000

>  <IUPAC Name>
6-methoxy-3-[(2-methoxyphenyl)methyl]-5,7,8-trimethylchromen-2-one

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C2C(=C(C(=C1C)OC)C)C=C(C(=O)O2)CC3=CC=CC=C3OC

>  <Isomeric SMILES>
CC1=C2C(=C(C(=C1C)OC)C)C=C(C(=O)O2)CC3=CC=CC=C3OC

>  <InChI Std. ID>
InChI=1S/C21H22O4/c1-12-13(2)20-17(14(3)19(12)24-5)11-16(21(22)25-20)10-15-8-6-7-9-18(15)23-4/h6-9,11H,10H2,1-5H3

>  <InChI Key>
OCIKJMOYJJXYOY-UHFFFAOYSA-N

