
 CHEMBL3957222

 61 66  0  0  0  0  0  0  0  0999 V2000
    3.2808   -1.3014    0.5512 C   0  0  0  0  0
    2.6678   -0.1393    0.0055 O   0  0  0  0  0
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    5.4707    2.2975    0.2142 C   0  0  0  0  0
    4.7975    1.0703    0.1609 C   0  0  0  0  0
    5.0929    4.7866    0.2110 N   0  0  0  0  0
    3.9937    5.5941    0.1476 C   0  0  0  0  0
    2.8769    4.7953    0.0530 C   0  0  0  0  0
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    1.5369    6.9215    0.3068 C   0  0  0  0  0
    0.2336    7.6393   -0.0551 C   0  0  0  0  0
   -0.9486    6.9883   -0.4165 C   0  0  0  0  0
   -2.0807    7.7268   -0.7734 C   0  0  0  0  0
   -2.0991    9.1257   -0.6959 C   0  0  0  0  0
   -0.9389    9.7808   -0.2828 C   0  0  0  0  0
    0.2199    9.0457    0.0177 C   0  0  0  0  0
    1.4888    9.7229    0.4541 C   0  0  0  0  0
    2.7010    9.0795   -0.2312 C   0  0  0  0  0
    2.7206    7.6100   -0.2986 N   0  0  0  0  0
    4.0046    7.0776    0.1918 C   0  0  0  0  0
   -3.2728    9.7383   -1.0471 O   0  0  0  0  0
   -3.3052   11.1580   -0.9997 C   0  0  0  0  0
   -3.1829    7.0142   -1.1793 O   0  0  0  0  0
   -3.3113    7.0484   -2.6073 C   0  0  0  0  0
   -2.9037    5.7140   -3.1886 C   0  0  0  0  0
   -3.8391    4.6786   -3.3215 C   0  0  0  0  0
   -3.4537    3.4392   -3.8356 C   0  0  0  0  0
   -2.1291    3.2176   -4.2085 C   0  0  0  0  0
   -1.1873    4.2351   -4.0688 C   0  0  0  0  0
   -1.5725    5.4779   -3.5642 C   0  0  0  0  0
    2.5275   -2.0946    0.5786 H   0  0  0  0  0
    3.6195   -1.1266    1.5782 H   0  0  0  0  0
    4.1030   -1.6496   -0.0816 H   0  0  0  0  0
    1.5757    2.1472   -0.0858 H   0  0  0  0  0
    6.5529    2.3332    0.2794 H   0  0  0  0  0
    5.3981    0.1662    0.1769 H   0  0  0  0  0
    6.0518    5.0983    0.2749 H   0  0  0  0  0
    1.1896    5.2671   -1.1121 H   0  0  0  0  0
    0.8181    4.8603    0.5760 H   0  0  0  0  0
    1.6256    6.9854    1.4025 H   0  0  0  0  0
   -1.0152    5.9050   -0.4627 H   0  0  0  0  0
   -0.9007   10.8617   -0.1993 H   0  0  0  0  0
    1.5765    9.6351    1.5440 H   0  0  0  0  0
    1.4649   10.7915    0.2107 H   0  0  0  0  0
    2.7340    9.4344   -1.2698 H   0  0  0  0  0
    3.6059    9.4808    0.2438 H   0  0  0  0  0
    4.1886    7.4002    1.2246 H   0  0  0  0  0
    4.8213    7.4540   -0.4358 H   0  0  0  0  0
   -4.3037   11.4804   -1.3103 H   0  0  0  0  0
   -2.5836   11.5924   -1.6995 H   0  0  0  0  0
   -3.1396   11.5242    0.0187 H   0  0  0  0  0
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   -1.8285    2.2498   -4.6007 H   0  0  0  0  0
   -0.1509    4.0599   -4.3469 H   0  0  0  0  0
   -0.8241    6.2602   -3.4531 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 23  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
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 13 22  1  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
 14 19  1  0  0  0
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 16 17  2  0  0  0
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 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
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 30 31  2  0  0  0
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 31 32  1  0  0  0
 31 59  1  0  0  0
 32 33  2  0  0  0
 32 60  1  0  0  0
 33 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3957222

>  <PubChem CID>
131978695

>  <Formula>
C28H28N2O3

>  <Molecular Weight>
440.543000

>  <IUPAC Name>


>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC2=C(C=C1)NC3=C2CC4C5=CC(=C(C=C5CCN4C3)OC)OCC6=CC=CC=C6

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)NC3=C2CC4C5=CC(=C(C=C5CCN4C3)OC)OCC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C28H28N2O3/c1-31-20-8-9-24-22(13-20)23-14-26-21-15-28(33-17-18-6-4-3-5-7-18)27(32-2)12-19(21)10-11-30(26)16-25(23)29-24/h3-9,12-13,15,26,29H,10-11,14,16-17H2,1-2H3

>  <InChI Key>
BBCCPQCCAUUIFQ-UHFFFAOYSA-N

