
 CHEMBL328735

 65 69  0  0  0  0  0  0  0  0999 V2000
    3.1235    3.2658    5.9202 C   0  0  0  0  0
    4.2491    3.8683    6.5497 O   0  0  0  0  0
    5.4619    3.5965    5.9662 C   0  0  0  0  0
    6.5770    3.5077    6.8249 C   0  0  0  0  0
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    5.6293    3.4658    4.5845 C   0  0  0  0  0
    7.1192    2.9931    2.6473 C   0  0  0  0  0
    6.2644    3.2039    1.7030 N   0  0  0  0  0
    6.9172    2.8774    0.4876 O   0  0  0  0  0
    8.3375    2.7697    0.7447 C   0  0  0  0  0
    8.4343    2.4622    2.2261 C   0  0  0  0  0
    9.4839    3.1285    3.0879 C   0  0  0  0  0
    9.2768    2.8046    4.4774 O   0  0  0  0  0
    9.0286    4.0448    0.2201 C   0  0  0  0  0
   10.4884    4.0854    0.4311 N   0  0  0  0  0
   11.2205    3.0594   -0.3396 C   0  0  0  0  0
   11.3873    3.3688   -1.8462 C   0  0  0  0  0
   11.9997    4.6825   -2.1362 N   0  0  0  0  0
   11.2313    5.7155   -1.3999 C   0  0  0  0  0
   11.0369    5.4242    0.1105 C   0  0  0  0  0
   13.4292    4.7423   -1.7730 C   0  0  0  0  0
   14.3322    3.9335   -2.7081 C   0  0  0  0  0
   15.7136    3.8441   -2.0953 C   0  0  0  0  0
   16.5833    4.6683   -2.3708 O   0  0  0  0  0
   15.9987    2.7984   -1.0634 C   0  0  0  0  0
   17.0371    3.0404   -0.1513 C   0  0  0  0  0
   17.3338    2.1143    0.8481 C   0  0  0  0  0
   16.6011    0.9318    0.9408 C   0  0  0  0  0
   15.5739    0.6764    0.0325 C   0  0  0  0  0
   15.2704    1.6059   -0.9665 C   0  0  0  0  0
    6.3277    3.6404    8.1685 O   0  0  0  0  0
    7.4082    4.1145    8.9621 C   0  0  0  0  0
    2.2790    3.3323    6.6127 H   0  0  0  0  0
    3.2999    2.2051    5.7081 H   0  0  0  0  0
    2.8485    3.8073    5.0095 H   0  0  0  0  0
    8.7126    3.1122    6.9348 H   0  0  0  0  0
    4.7939    3.5658    3.8990 H   0  0  0  0  0
    8.6805    1.9040    0.1690 H   0  0  0  0  0
    8.4101    1.3780    2.3982 H   0  0  0  0  0
    9.4885    4.2222    2.9989 H   0  0  0  0  0
   10.4817    2.7613    2.8276 H   0  0  0  0  0
    8.5655    4.9008    0.7303 H   0  0  0  0  0
    8.7729    4.1760   -0.8392 H   0  0  0  0  0
   10.7631    2.0723   -0.2229 H   0  0  0  0  0
   12.2125    2.9487    0.1163 H   0  0  0  0  0
   11.9512    2.5589   -2.3195 H   0  0  0  0  0
   10.4018    3.3402   -2.3281 H   0  0  0  0  0
   11.7044    6.6976   -1.5247 H   0  0  0  0  0
   10.2460    5.8082   -1.8741 H   0  0  0  0  0
   12.0072    5.5140    0.6160 H   0  0  0  0  0
   10.4128    6.2088    0.5558 H   0  0  0  0  0
   13.5930    4.4478   -0.7304 H   0  0  0  0  0
   13.7683    5.7857   -1.8384 H   0  0  0  0  0
   14.4187    4.4336   -3.6800 H   0  0  0  0  0
   13.9537    2.9360   -2.9299 H   0  0  0  0  0
   17.6165    3.9599   -0.2150 H   0  0  0  0  0
   18.1369    2.3135    1.5520 H   0  0  0  0  0
   16.8361    0.2067    1.7160 H   0  0  0  0  0
   15.0144   -0.2537    0.1003 H   0  0  0  0  0
   14.4765    1.3606   -1.6638 H   0  0  0  0  0
    7.0116    4.3618    9.9518 H   0  0  0  0  0
    7.8456    5.0256    8.5391 H   0  0  0  0  0
    8.1680    3.3382    9.0966 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  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 33  1  0  0  0
  5  6  2  0  0  0
  5 38  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 39  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
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 27 28  2  0  0  0
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 28 29  1  0  0  0
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 29 30  2  0  0  0
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 31 32  2  0  0  0
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 34 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL328735

>  <PubChem CID>
44325075

>  <Formula>
C26H31N3O5

>  <Molecular Weight>
465.550000

>  <IUPAC Name>
3-[4-[(7,8-dimethoxy-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-3-yl)methyl]piperazin-1-yl]-1-phenylpropan-1-one

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=C(C=C2C(=C1)C3=NOC(C3CO2)CN4CCN(CC4)CCC(=O)C5=CC=CC=C5)OC

>  <Isomeric SMILES>
COC1=C(C=C2C(=C1)C3=NOC(C3CO2)CN4CCN(CC4)CCC(=O)C5=CC=CC=C5)OC

>  <InChI Std. ID>
InChI=1S/C26H31N3O5/c1-31-23-14-19-22(15-24(23)32-2)33-17-20-25(34-27-26(19)20)16-29-12-10-28(11-13-29)9-8-21(30)18-6-4-3-5-7-18/h3-7,14-15,20,25H,8-13,16-17H2,1-2H3

>  <InChI Key>
AWPNMWRTPSQMFC-UHFFFAOYSA-N

