
 CHEMBL90966

 65 70  0  0  0  0  0  0  0  0999 V2000
    3.7640    3.9038    7.1002 C   0  0  0  0  0
    4.0706    3.8141    5.7183 O   0  0  0  0  0
    5.1428    3.0612    5.3158 C   0  0  0  0  0
    6.0207    2.2824    6.1010 C   0  0  0  0  0
    7.0642    1.5825    5.4702 C   0  0  0  0  0
    7.2630    1.6905    4.0957 C   0  0  0  0  0
    6.3827    2.4515    3.3281 C   0  0  0  0  0
    5.3293    3.1305    3.9267 C   0  0  0  0  0
    6.6276    2.5249    1.8918 C   0  0  0  0  0
    5.9564    3.2142    1.0288 N   0  0  0  0  0
    6.6142    3.0232   -0.2174 O   0  0  0  0  0
    7.9554    2.5535    0.0726 C   0  0  0  0  0
    7.7568    1.7417    1.3347 C   0  0  0  0  0
    8.8466    1.6560    2.3762 C   0  0  0  0  0
    8.3403    1.0164    3.5663 O   0  0  0  0  0
    8.8805    3.7912    0.1355 C   0  0  0  0  0
   10.3042    3.5397    0.4413 N   0  0  0  0  0
   10.9726    2.6756   -0.5541 C   0  0  0  0  0
   11.2195    3.3520   -1.9206 C   0  0  0  0  0
   11.9944    4.6083   -1.8469 N   0  0  0  0  0
   11.3619    5.4950   -0.8433 C   0  0  0  0  0
   11.0454    4.8247    0.5229 C   0  0  0  0  0
   13.4186    4.3989   -1.5271 C   0  0  0  0  0
   14.1513    3.5481   -2.5437 C   0  0  0  0  0
   14.5006    4.0619   -3.7982 C   0  0  0  0  0
   15.1457    3.2530   -4.7542 C   0  0  0  0  0
   15.4358    1.9025   -4.4631 C   0  0  0  0  0
   15.0837    1.4098   -3.2175 C   0  0  0  0  0
   14.4574    2.2117   -2.2589 C   0  0  0  0  0
   16.0346    1.0847   -5.3474 N   0  0  0  0  0
   16.3729    1.5935   -6.5511 C   0  0  0  0  0
   16.1422    2.9050   -6.9266 C   0  0  0  0  0
   15.5188    3.7438   -6.0125 C   0  0  0  0  0
    5.8178    2.2398    7.4552 O   0  0  0  0  0
    6.7934    1.5928    8.2622 C   0  0  0  0  0
    2.8964    4.5633    7.2020 H   0  0  0  0  0
    4.5841    4.3614    7.6616 H   0  0  0  0  0
    3.4761    2.9292    7.5066 H   0  0  0  0  0
    7.7558    0.9593    6.0273 H   0  0  0  0  0
    4.6514    3.7282    3.3213 H   0  0  0  0  0
    8.2496    1.9044   -0.7578 H   0  0  0  0  0
    7.3565    0.7470    1.0980 H   0  0  0  0  0
    9.2495    2.6306    2.6725 H   0  0  0  0  0
    9.6759    1.0446    2.0086 H   0  0  0  0  0
    8.4800    4.4674    0.9030 H   0  0  0  0  0
    8.7651    4.3425   -0.8055 H   0  0  0  0  0
   10.4168    1.7438   -0.6974 H   0  0  0  0  0
   11.9312    2.3571   -0.1276 H   0  0  0  0  0
   11.6843    2.6336   -2.6044 H   0  0  0  0  0
   10.2525    3.5787   -2.3884 H   0  0  0  0  0
   11.9837    6.3838   -0.6769 H   0  0  0  0  0
   10.4281    5.8763   -1.2749 H   0  0  0  0  0
   11.9883    4.6321    1.0499 H   0  0  0  0  0
   10.5030    5.5347    1.1591 H   0  0  0  0  0
   13.5586    3.9710   -0.5270 H   0  0  0  0  0
   13.9259    5.3726   -1.5036 H   0  0  0  0  0
   14.2569    5.0962   -4.0356 H   0  0  0  0  0
   15.2988    0.3699   -2.9864 H   0  0  0  0  0
   14.1947    1.7769   -1.2981 H   0  0  0  0  0
   16.8518    0.8924   -7.2292 H   0  0  0  0  0
   16.4412    3.2603   -7.9053 H   0  0  0  0  0
   15.3246    4.7785   -6.2837 H   0  0  0  0  0
    6.5300    1.7709    9.3099 H   0  0  0  0  0
    7.7923    2.0100    8.0991 H   0  0  0  0  0
    6.7807    0.5109    8.0941 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 40  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 16 17  1  0  0  0
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 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
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 20 21  1  0  0  0
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 21 52  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 33  1  0  0  0
 26 27  2  0  0  0
 27 30  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 32 33  2  0  0  0
 32 61  1  0  0  0
 33 62  1  0  0  0
 34 35  1  0  0  0
 35 63  1  0  0  0
 35 64  1  0  0  0
 35 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL90966

>  <PubChem CID>
44325038

>  <Formula>
C27H30N4O4

>  <Molecular Weight>
474.561000

>  <IUPAC Name>
7,8-dimethoxy-3-[[4-(quinolin-6-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=C(C=C2C(=C1)C3=NOC(C3CO2)CN4CCN(CC4)CC5=CC6=C(C=C5)N=CC=C6)OC

>  <Isomeric SMILES>
COC1=C(C=C2C(=C1)C3=NOC(C3CO2)CN4CCN(CC4)CC5=CC6=C(C=C5)N=CC=C6)OC

>  <InChI Std. ID>
InChI=1S/C27H30N4O4/c1-32-24-13-20-23(14-25(24)33-2)34-17-21-26(35-29-27(20)21)16-31-10-8-30(9-11-31)15-18-5-6-22-19(12-18)4-3-7-28-22/h3-7,12-14,21,26H,8-11,15-17H2,1-2H3

>  <InChI Key>
APNJYYQXBHETAR-UHFFFAOYSA-N

