
 CHEMBL3977305

 63 69  0  0  0  0  0  0  0  0999 V2000
    5.2517    1.7135    2.0968 C   0  0  0  0  0
    5.1647    1.8992    0.6944 O   0  0  0  0  0
    5.1848    0.7279   -0.1312 C   0  0  0  0  0
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    5.1598    0.0007   -2.5767 C   0  0  0  0  0
    5.1317    1.2117   -1.6111 C   0  0  0  0  0
    6.1612    2.2964   -1.9581 C   0  0  0  0  0
    5.9879    2.7155   -3.3176 O   0  0  0  0  0
    6.9613    3.7041   -3.6640 C   0  0  0  0  0
    6.8653    4.1379   -5.1085 C   0  0  0  0  0
    7.7263    5.1499   -5.5664 C   0  0  0  0  0
    7.6851    5.5763   -6.8950 C   0  0  0  0  0
    6.7842    4.9960   -7.7837 C   0  0  0  0  0
    5.9250    3.9903   -7.3440 C   0  0  0  0  0
    5.9660    3.5628   -6.0143 C   0  0  0  0  0
    5.4442   -2.6546   -2.6114 C   0  0  0  0  0
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    7.7274   -1.7280   -2.9268 C   0  0  0  0  0
    7.5155   -1.2970   -1.5872 C   0  0  0  0  0
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    6.3837   -0.2470    0.1604 C   0  0  0  0  0
    7.7263    0.3199    0.0366 O   0  0  0  0  0
    8.3174   -0.3447   -1.0124 C   0  0  0  0  0
    9.4972    0.0265   -1.6245 C   0  0  0  0  0
    9.8225   -0.5125   -2.8738 C   0  0  0  0  0
    8.9207   -1.3606   -3.5477 C   0  0  0  0  0
   10.3131    0.9647   -1.0681 O   0  0  0  0  0
    6.0889   -2.8190    0.0455 C   0  0  0  0  0
    5.2742   -4.0121   -0.6397 C   0  0  0  0  0
    4.7092   -3.7800   -2.0225 N   0  0  0  0  0
    4.4690    1.0475    2.4671 H   0  0  0  0  0
    5.1160    2.6892    2.5731 H   0  0  0  0  0
    6.2395    1.3420    2.3812 H   0  0  0  0  0
    2.9906    0.5417   -0.0125 H   0  0  0  0  0
    3.8398   -0.5395    1.0595 H   0  0  0  0  0
    3.4906   -2.1602   -0.4592 H   0  0  0  0  0
    2.9489   -1.0487   -1.6810 H   0  0  0  0  0
    6.0145    0.0988   -3.2485 H   0  0  0  0  0
    4.2862    0.0479   -3.2426 H   0  0  0  0  0
    4.1582    1.7043   -1.7655 H   0  0  0  0  0
    7.1814    1.9339   -1.8351 H   0  0  0  0  0
    6.0244    3.1676   -1.3077 H   0  0  0  0  0
    7.9643    3.2942   -3.4950 H   0  0  0  0  0
    6.8129    4.5817   -3.0238 H   0  0  0  0  0
    8.4379    5.6109   -4.8851 H   0  0  0  0  0
    8.3573    6.3599   -7.2352 H   0  0  0  0  0
    6.7510    5.3260   -8.8184 H   0  0  0  0  0
    5.2213    3.5358   -8.0361 H   0  0  0  0  0
    5.2891    2.7752   -5.6884 H   0  0  0  0  0
    6.3008   -3.1715   -2.1661 H   0  0  0  0  0
    6.1736   -1.7654   -4.4934 H   0  0  0  0  0
    6.8859   -3.3511   -4.1393 H   0  0  0  0  0
    6.3246   -0.5618    1.2091 H   0  0  0  0  0
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    9.8813    1.2285   -0.2342 H   0  0  0  0  0
    7.0802   -3.1927    0.3346 H   0  0  0  0  0
    5.5565   -2.6043    0.9816 H   0  0  0  0  0
    4.4556   -4.3215    0.0182 H   0  0  0  0  0
    5.9545   -4.8737   -0.7004 H   0  0  0  0  0
    4.8322   -4.6264   -2.5801 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 18  1  0  0  0
  6 22  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
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 31 61  1  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3977305

>  <PubChem CID>
134152593

>  <Formula>
C27H31NO4

>  <Molecular Weight>
433.548000

>  <IUPAC Name>


>  <XlogP>
3.800

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC12CCC3(CC1COCC4=CC=CC=C4)C5CC6=C7C3(C2OC7=C(C=C6)O)CCN5

>  <Isomeric SMILES>
CO[C@@]12CC[C@]3(C[C@H]1COCC4=CC=CC=C4)[C@@H]5CC6=C7[C@@]3([C@@H]2OC7=C(C=C6)O)CCN5

>  <InChI Std. ID>
InChI=1S/C27H31NO4/c1-30-27-10-9-25(14-19(27)16-31-15-17-5-3-2-4-6-17)21-13-18-7-8-20(29)23-22(18)26(25,11-12-28-21)24(27)32-23/h2-8,19,21,24,28-29H,9-16H2,1H3/t19-,21-,24-,25-,26+,27-/m0/s1

>  <InChI Key>
ADMSKYBLTWMPPO-CEIBRGBLSA-N

