
 CHEMBL604522

 51 56  0  0  0  0  0  0  0  0999 V2000
    0.7521    0.0872   -1.1201 C   0  0  0  0  0
    1.7790    0.4765   -0.1356 N   0  0  0  0  0
    2.4983   -0.7354    0.3124 C   0  0  0  0  0
    1.6034   -1.6909    1.0522 C   0  0  0  0  0
    1.1170   -2.9714    0.4158 C   0  0  0  0  0
    2.1577   -3.0239    1.4962 C   0  0  0  0  0
    2.7184    1.5178   -0.7070 C   0  0  0  0  0
    3.9194    1.8099    0.2645 C   0  0  0  0  0
    4.7993    2.9725   -0.0942 C   0  0  0  0  0
    4.2944    3.9460   -0.9130 C   0  0  0  0  0
    4.8253    5.2331   -0.9607 C   0  0  0  0  0
    6.0303    5.5235   -0.3677 C   0  0  0  0  0
    6.6573    4.5026    0.3532 C   0  0  0  0  0
    6.0248    3.2474    0.5228 C   0  0  0  0  0
    6.5401    6.7803   -0.4255 O   0  0  0  0  0
    3.8762    6.1278   -1.4542 O   0  0  0  0  0
    2.6868    5.3800   -1.1590 C   0  0  0  0  0
    2.9995    3.9436   -1.6173 C   0  0  0  0  0
    1.9964    2.8559   -1.2299 C   0  0  0  0  0
    0.9045    3.4551   -0.3172 C   0  0  0  0  0
    0.2328    4.6908   -0.9784 C   0  0  0  0  0
    1.2506    5.6681   -1.5730 C   0  0  0  0  0
    0.9148    6.6266   -2.2613 O   0  0  0  0  0
    1.3322    2.5469   -2.4904 O   0  0  0  0  0
    2.2585    2.7190   -3.5592 C   0  0  0  0  0
    3.1899    3.8270   -3.1360 C   0  0  0  0  0
    0.0727    0.9094   -1.3523 H   0  0  0  0  0
    0.0882   -0.6896   -0.7276 H   0  0  0  0  0
    1.1955   -0.2839   -2.0508 H   0  0  0  0  0
    3.2671   -0.4732    1.0437 H   0  0  0  0  0
    2.9992   -1.2285   -0.5304 H   0  0  0  0  0
    0.9527   -1.1813    1.7554 H   0  0  0  0  0
    1.4246   -3.1986   -0.5984 H   0  0  0  0  0
    0.1142   -3.3047    0.6585 H   0  0  0  0  0
    1.8608   -3.3955    2.4708 H   0  0  0  0  0
    3.1694   -3.2901    1.2114 H   0  0  0  0  0
    3.1780    1.0525   -1.5916 H   0  0  0  0  0
    4.5740    0.9320    0.3106 H   0  0  0  0  0
    3.5224    1.9955    1.2711 H   0  0  0  0  0
    7.6007    4.6828    0.8617 H   0  0  0  0  0
    6.4794    2.5134    1.1859 H   0  0  0  0  0
    7.3838    6.8031    0.0525 H   0  0  0  0  0
    2.5941    5.4616   -0.0572 H   0  0  0  0  0
    0.1111    2.7306   -0.1089 H   0  0  0  0  0
    1.3359    3.7328    0.6522 H   0  0  0  0  0
   -0.4324    4.3667   -1.7862 H   0  0  0  0  0
   -0.3604    5.2246   -0.2286 H   0  0  0  0  0
    2.7966    1.7789   -3.7185 H   0  0  0  0  0
    1.7147    2.9578   -4.4778 H   0  0  0  0  0
    4.2151    3.5958   -3.4486 H   0  0  0  0  0
    2.9049    4.7523   -3.6511 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 17 43  1  0  0  0
 18 26  1  0  0  0
 18 19  1  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
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 26 50  1  0  0  0
 26 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL604522

>  <PubChem CID>
46232163

>  <Formula>
C21H25NO4

>  <Molecular Weight>
355.434000

>  <IUPAC Name>


>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(CC1CC1)C2CC3=C4C(=C(C=C3)O)OC5C46C2(CCC5=O)OCC6

>  <Isomeric SMILES>
CN(CC1CC1)[C@@H]2CC3=C4C(=C(C=C3)O)O[C@@H]5[C@@]46[C@]2(CCC5=O)OCC6

>  <InChI Std. ID>
InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)16-10-13-4-5-14(23)18-17(13)20-8-9-25-21(16,20)7-6-15(24)19(20)26-18/h4-5,12,16,19,23H,2-3,6-11H2,1H3/t16-,19+,20+,21-/m1/s1

>  <InChI Key>
AFQDTMLOPHOESA-MBPVOVBZSA-N

