
 CHEMBL2387538

 46 48  0  0  0  0  0  0  0  0999 V2000
    3.1308   -2.7637    2.0683 C   0  0  0  0  0
    3.2803   -3.8695    1.0587 C   0  0  0  0  0
    3.8266   -5.0942    1.4775 C   0  0  0  0  0
    4.0060   -6.1449    0.5783 C   0  0  0  0  0
    3.6468   -5.9861   -0.7553 C   0  0  0  0  0
    3.1145   -4.7742   -1.1912 C   0  0  0  0  0
    2.9330   -3.7004   -0.2998 C   0  0  0  0  0
    2.3453   -2.4077   -0.8389 C   0  0  0  0  0
    0.8397   -2.2715   -0.7733 C   0  0  0  0  0
   -0.0245   -3.1924   -0.3180 C   0  0  0  0  0
   -1.4619   -2.9315   -0.2111 C   0  0  0  0  0
   -2.3856   -3.8622    0.3010 C   0  0  0  0  0
   -3.7090   -3.4351    0.5576 C   0  0  0  0  0
   -4.1355   -2.1185    0.2724 C   0  0  0  0  0
   -3.2480   -1.2474   -0.3946 C   0  0  0  0  0
   -1.9183   -1.6643   -0.5758 C   0  0  0  0  0
   -1.0188   -0.7229   -1.1278 O   0  0  0  0  0
    0.3404   -0.9609   -1.2576 C   0  0  0  0  0
    1.0913   -0.1198   -1.7410 O   0  0  0  0  0
   -3.6721    0.1343   -0.8187 C   0  0  0  0  0
   -5.5101   -1.6486    0.6732 C   0  0  0  0  0
   -4.5274   -4.3179    1.2253 O   0  0  0  0  0
   -5.6692   -4.7183    0.4680 C   0  0  0  0  0
   -1.9768   -5.2732    0.6432 C   0  0  0  0  0
    3.2250   -3.1430    3.0917 H   0  0  0  0  0
    2.1446   -2.2955    1.9947 H   0  0  0  0  0
    3.9072   -2.0078    1.9146 H   0  0  0  0  0
    4.1203   -5.2377    2.5157 H   0  0  0  0  0
    4.4299   -7.0856    0.9197 H   0  0  0  0  0
    3.7866   -6.8030   -1.4581 H   0  0  0  0  0
    2.8430   -4.6664   -2.2399 H   0  0  0  0  0
    2.6656   -2.2973   -1.8839 H   0  0  0  0  0
    2.8115   -1.5670   -0.3086 H   0  0  0  0  0
    0.3411   -4.1452    0.0488 H   0  0  0  0  0
   -3.0414    0.5280   -1.6223 H   0  0  0  0  0
   -3.6223    0.8209    0.0316 H   0  0  0  0  0
   -4.6914    0.1229   -1.2190 H   0  0  0  0  0
   -5.5230   -0.5759    0.8902 H   0  0  0  0  0
   -5.8406   -2.1337    1.5972 H   0  0  0  0  0
   -6.2293   -1.8564   -0.1246 H   0  0  0  0  0
   -5.7164   -5.8113    0.4748 H   0  0  0  0  0
   -5.6528   -4.3802   -0.5734 H   0  0  0  0  0
   -6.5705   -4.3423    0.9638 H   0  0  0  0  0
   -2.8275   -5.9618    0.6176 H   0  0  0  0  0
   -1.5265   -5.3043    1.6397 H   0  0  0  0  0
   -1.2659   -5.6681   -0.0908 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 18  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 13 14  2  0  0  0
 13 22  1  0  0  0
 14 15  1  0  0  0
 14 21  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 20 35  1  0  0  0
 20 36  1  0  0  0
 20 37  1  0  0  0
 21 38  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 23 41  1  0  0  0
 23 42  1  0  0  0
 23 43  1  0  0  0
 24 44  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2387538

>  <PubChem CID>
71682796

>  <Formula>
C21H22O3

>  <Molecular Weight>
322.404000

>  <IUPAC Name>
6-methoxy-5,7,8-trimethyl-3-[(2-methylphenyl)methyl]chromen-2-one

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC=C1CC2=CC3=C(C(=C(C(=C3OC2=O)C)C)OC)C

>  <Isomeric SMILES>
CC1=CC=CC=C1CC2=CC3=C(C(=C(C(=C3OC2=O)C)C)OC)C

>  <InChI Std. ID>
InChI=1S/C21H22O3/c1-12-8-6-7-9-16(12)10-17-11-18-15(4)19(23-5)13(2)14(3)20(18)24-21(17)22/h6-9,11H,10H2,1-5H3

>  <InChI Key>
YXEIXPIEHMXGPU-UHFFFAOYSA-N

