
 MRS-1042

 57 59  0  0  0  0  0  0  0  0999 V2000
    0.8516    1.2180    0.2467 C   0  0  0  0  0
    2.3628    1.2905    0.3819 C   0  0  0  0  0
    3.0358    1.6201   -0.9486 C   0  0  0  0  0
    4.4459    1.7848   -0.7687 O   0  0  0  0  0
    4.9034    3.0081   -0.3633 C   0  0  0  0  0
    6.1094    2.9860    0.3435 C   0  0  0  0  0
    6.6964    4.1701    0.8192 C   0  0  0  0  0
    6.0560    5.3997    0.5660 C   0  0  0  0  0
    4.8859    5.4136   -0.1824 C   0  0  0  0  0
    4.3055    4.2285   -0.6444 C   0  0  0  0  0
    4.2280    6.5593   -0.5258 O   0  0  0  0  0
    4.7529    7.7877   -0.1643 C   0  0  0  0  0
    5.8547    7.9482    0.6016 C   0  0  0  0  0
    6.5535    6.7004    1.0776 C   0  0  0  0  0
    7.4781    6.7455    1.8810 O   0  0  0  0  0
    6.2726    9.2271    0.9513 O   0  0  0  0  0
    7.4630    9.3922    1.7174 C   0  0  0  0  0
    7.7756   10.8833    1.8380 C   0  0  0  0  0
    6.6543   11.6626    2.5095 C   0  0  0  0  0
    3.9215    8.9060   -0.6945 C   0  0  0  0  0
    2.5268    8.7415   -0.7933 C   0  0  0  0  0
    1.7119    9.7436   -1.3280 C   0  0  0  0  0
    2.2761   10.9354   -1.7704 C   0  0  0  0  0
    3.6537   11.1187   -1.6884 C   0  0  0  0  0
    4.4697   10.1079   -1.1674 C   0  0  0  0  0
    7.8775    4.2023    1.5036 O   0  0  0  0  0
    8.5447    2.9794    1.8027 C   0  0  0  0  0
    9.8110    3.2970    2.5959 C   0  0  0  0  0
    9.5049    3.9342    3.9451 C   0  0  0  0  0
    0.3998    0.9032    1.1927 H   0  0  0  0  0
    0.5564    0.5023   -0.5269 H   0  0  0  0  0
    0.4384    2.1974   -0.0155 H   0  0  0  0  0
    2.7483    0.3324    0.7514 H   0  0  0  0  0
    2.6267    2.0349    1.1416 H   0  0  0  0  0
    2.5639    2.4689   -1.4511 H   0  0  0  0  0
    2.9089    0.7691   -1.6286 H   0  0  0  0  0
    6.5699    2.0201    0.5163 H   0  0  0  0  0
    3.4030    4.3055   -1.2398 H   0  0  0  0  0
    8.3085    8.9103    1.2133 H   0  0  0  0  0
    7.3224    8.9771    2.7214 H   0  0  0  0  0
    7.9413   11.3049    0.8399 H   0  0  0  0  0
    8.7011   11.0112    2.4107 H   0  0  0  0  0
    5.7439   11.6495    1.9022 H   0  0  0  0  0
    6.9511   12.7072    2.6463 H   0  0  0  0  0
    6.4188   11.2439    3.4931 H   0  0  0  0  0
    2.0552    7.8217   -0.4537 H   0  0  0  0  0
    0.6383    9.5893   -1.3986 H   0  0  0  0  0
    1.6446   11.7179   -2.1824 H   0  0  0  0  0
    4.0992   12.0474   -2.0353 H   0  0  0  0  0
    5.5433   10.2777   -1.1435 H   0  0  0  0  0
    8.8320    2.4766    0.8719 H   0  0  0  0  0
    7.8961    2.3234    2.3951 H   0  0  0  0  0
   10.4402    3.9882    2.0223 H   0  0  0  0  0
   10.3829    2.3766    2.7533 H   0  0  0  0  0
    8.9885    4.8923    3.8258 H   0  0  0  0  0
   10.4333    4.1200    4.4942 H   0  0  0  0  0
    8.8754    3.2780    4.5537 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 26  1  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 20  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 27 52  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 28 54  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
M  END

>  <Chemical Name>
MRS-1042

>  <PubChem CID>
10500941

>  <Formula>
C24H28O5

>  <Molecular Weight>
396.483000

>  <IUPAC Name>
2-phenyl-3,5,7-tripropoxychromen-4-one

>  <XlogP>
6.000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCOC1=CC(=C2C(=C1)OC(=C(C2=O)OCCC)C3=CC=CC=C3)OCCC

>  <Isomeric SMILES>
CCCOC1=CC(=C2C(=C1)OC(=C(C2=O)OCCC)C3=CC=CC=C3)OCCC

>  <InChI Std. ID>
InChI=1S/C24H28O5/c1-4-12-26-18-15-19(27-13-5-2)21-20(16-18)29-23(17-10-8-7-9-11-17)24(22(21)25)28-14-6-3/h7-11,15-16H,4-6,12-14H2,1-3H3

>  <InChI Key>
ABZJCSJCNNCZRY-UHFFFAOYSA-N

