
 CHEMBL3608451

 59 64  0  0  0  0  0  0  0  0999 V2000
    0.7204    1.0745   -0.3297 C   0  0  0  0  0
    2.1831    0.6630   -0.3716 C   0  0  0  0  0
    2.9684    1.8387   -0.2238 O   0  0  0  0  0
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    7.1678    1.9179   -0.0451 C   0  0  0  0  0
    8.6922    1.9741   -0.0824 C   0  0  0  0  0
    9.2139    3.3081    0.4974 C   0  0  0  0  0
    8.5425    4.4908   -0.0659 N   0  0  0  0  0
    7.0934    4.4565    0.2674 C   0  0  0  0  0
    6.4041    3.0959    0.0936 C   0  0  0  0  0
    4.9744    3.0453    0.1126 C   0  0  0  0  0
    4.2230    4.3353    0.3153 C   0  0  0  0  0
    2.9103    4.4093    0.8230 C   0  0  0  0  0
    2.2576    5.6277    0.8552 C   0  0  0  0  0
    2.8660    6.7875    0.4532 C   0  0  0  0  0
    4.1711    6.7974    0.0306 C   0  0  0  0  0
    4.8567    5.5687   -0.0164 C   0  0  0  0  0
    6.2935    5.5516   -0.4711 C   0  0  0  0  0
    2.0445    7.8661    0.5375 O   0  0  0  0  0
    0.8211    7.2362    0.9689 C   0  0  0  0  0
    0.9717    5.8306    1.2542 O   0  0  0  0  0
    8.8430    4.6643   -1.4855 C   0  0  0  0  0
    9.3997    0.7949    0.5786 C   0  0  0  0  0
    9.2053    0.4838    1.9328 C   0  0  0  0  0
    9.8598   -0.6053    2.5118 C   0  0  0  0  0
   10.7142   -1.3970    1.7477 C   0  0  0  0  0
   10.9163   -1.1005    0.4002 C   0  0  0  0  0
   10.2652   -0.0118   -0.1804 C   0  0  0  0  0
    4.4936   -0.5873   -0.5057 O   0  0  0  0  0
    5.1600   -1.7541   -0.0315 C   0  0  0  0  0
    0.0687    0.2075   -0.4681 H   0  0  0  0  0
    0.5034    1.8105   -1.1102 H   0  0  0  0  0
    0.4812    1.5460    0.6289 H   0  0  0  0  0
    2.3829    0.1945   -1.3412 H   0  0  0  0  0
    2.3663   -0.0334    0.4540 H   0  0  0  0  0
    7.1081   -0.1858   -0.4332 H   0  0  0  0  0
    8.9511    1.9509   -1.1508 H   0  0  0  0  0
   10.2977    3.3875    0.3374 H   0  0  0  0  0
    9.0876    3.3322    1.5887 H   0  0  0  0  0
    7.0335    4.6737    1.3452 H   0  0  0  0  0
    2.3789    3.5349    1.1799 H   0  0  0  0  0
    4.6476    7.7270   -0.2612 H   0  0  0  0  0
    6.2869    5.3893   -1.5562 H   0  0  0  0  0
    6.7555    6.5275   -0.2755 H   0  0  0  0  0
    0.0690    7.3546    0.1792 H   0  0  0  0  0
    0.4640    7.7431    1.8718 H   0  0  0  0  0
    8.5802    5.6749   -1.8153 H   0  0  0  0  0
    8.3224    3.9459   -2.1269 H   0  0  0  0  0
    9.9195    4.5681   -1.6683 H   0  0  0  0  0
    8.5353    1.0835    2.5458 H   0  0  0  0  0
    9.7020   -0.8373    3.5612 H   0  0  0  0  0
   11.2230   -2.2437    2.1983 H   0  0  0  0  0
   11.5826   -1.7171   -0.1983 H   0  0  0  0  0
   10.4365    0.2010   -1.2339 H   0  0  0  0  0
    4.4208   -2.5588    0.0253 H   0  0  0  0  0
    5.5741   -1.6111    0.9728 H   0  0  0  0  0
    5.9356   -2.0663   -0.7375 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
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8 25  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
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 11 20  1  0  0  0
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 14 19  1  0  0  0
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 31 32  1  0  0  0
 32 57  1  0  0  0
 32 58  1  0  0  0
 32 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3608451

>  <PubChem CID>
122186881

>  <Formula>
C27H27NO4

>  <Molecular Weight>
429.516000

>  <IUPAC Name>


>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC1=C(C=C2C(CN(C3C2=C1C4=CC5=C(C=C4C3)OCO5)C)C6=CC=CC=C6)OC

>  <Isomeric SMILES>
CCOC1=C(C=C2C(CN(C3C2=C1C4=CC5=C(C=C4C3)OCO5)C)C6=CC=CC=C6)OC

>  <InChI Std. ID>
InChI=1S/C27H27NO4/c1-4-30-27-24(29-3)13-19-20(16-8-6-5-7-9-16)14-28(2)21-10-17-11-22-23(32-15-31-22)12-18(17)26(27)25(19)21/h5-9,11-13,20-21H,4,10,14-15H2,1-3H3

>  <InChI Key>
CZFCLBXCYDIEPT-UHFFFAOYSA-N

