
 CHEMBL92496

 63 67  0  0  0  0  0  0  0  0999 V2000
    3.2378    6.9801    5.5378 C   0  0  0  0  0
    4.4676    7.4744    6.0513 O   0  0  0  0  0
    5.6268    6.9841    5.5030 C   0  0  0  0  0
    6.8332    7.4743    6.0562 C   0  0  0  0  0
    8.0686    7.0229    5.5689 C   0  0  0  0  0
    8.1022    6.0727    4.5538 C   0  0  0  0  0
    6.9104    5.6137    4.0059 C   0  0  0  0  0
    5.6716    6.0654    4.4521 C   0  0  0  0  0
    7.0407    4.6535    2.9294 C   0  0  0  0  0
    6.2317    4.5077    1.9328 N   0  0  0  0  0
    6.8319    3.5383    1.0864 O   0  0  0  0  0
    8.2268    3.4136    1.4770 C   0  0  0  0  0
    8.1946    3.7287    2.9600 C   0  0  0  0  0
    9.3834    4.2883    3.7205 C   0  0  0  0  0
    9.3200    5.6835    4.0606 O   0  0  0  0  0
    9.0779    4.2948    0.5417 C   0  0  0  0  0
   10.5382    4.2054    0.7313 N   0  0  0  0  0
   11.0926    2.8602    0.4674 C   0  0  0  0  0
   11.2138    2.4768   -1.0277 C   0  0  0  0  0
   11.9652    3.4552   -1.8466 N   0  0  0  0  0
   11.3748    4.7917   -1.6146 C   0  0  0  0  0
   11.2387    5.1938   -0.1233 C   0  0  0  0  0
   13.4068    3.3929   -1.5253 C   0  0  0  0  0
   14.3004    4.2187   -2.4659 C   0  0  0  0  0
   15.7548    4.1016   -2.0699 C   0  0  0  0  0
   16.5707    3.1134   -2.6349 C   0  0  0  0  0
   17.9053    2.9923   -2.2443 C   0  0  0  0  0
   18.4340    3.8531   -1.2837 C   0  0  0  0  0
   17.6286    4.8350   -0.7103 C   0  0  0  0  0
   16.2943    4.9581   -1.0993 C   0  0  0  0  0
    6.7039    8.3606    7.0981 O   0  0  0  0  0
    7.7965    9.2406    7.3253 C   0  0  0  0  0
    2.4267    7.4418    6.1090 H   0  0  0  0  0
    3.1596    5.8956    5.6689 H   0  0  0  0  0
    3.1090    7.2629    4.4879 H   0  0  0  0  0
    9.0085    7.3742    5.9794 H   0  0  0  0  0
    4.7755    5.6807    3.9774 H   0  0  0  0  0
    8.4790    2.3596    1.3279 H   0  0  0  0  0
    7.8531    2.8202    3.4771 H   0  0  0  0  0
   10.3307    4.1078    3.2102 H   0  0  0  0  0
    9.4785    3.7447    4.6709 H   0  0  0  0  0
    8.7636    5.3366    0.6923 H   0  0  0  0  0
    8.8018    4.0624   -0.4949 H   0  0  0  0  0
   10.5286    2.0856    0.9958 H   0  0  0  0  0
   12.0887    2.8209    0.9266 H   0  0  0  0  0
   11.6707    1.4829   -1.1136 H   0  0  0  0  0
   10.2082    2.3692   -1.4544 H   0  0  0  0  0
   11.9308    5.5657   -2.1530 H   0  0  0  0  0
   10.3780    4.7997   -2.0752 H   0  0  0  0  0
   12.2406    5.3494    0.2959 H   0  0  0  0  0
   10.7477    6.1726   -0.0552 H   0  0  0  0  0
   13.7313    2.3461   -1.6081 H   0  0  0  0  0
   13.6010    3.6868   -0.4873 H   0  0  0  0  0
   14.0284    5.2798   -2.4483 H   0  0  0  0  0
   14.1699    3.8856   -3.5031 H   0  0  0  0  0
   16.1706    2.4313   -3.3819 H   0  0  0  0  0
   18.5331    2.2250   -2.6897 H   0  0  0  0  0
   19.4735    3.7580   -0.9816 H   0  0  0  0  0
   18.0394    5.5048    0.0405 H   0  0  0  0  0
   15.6766    5.7264   -0.6395 H   0  0  0  0  0
    7.4734    9.9904    8.0541 H   0  0  0  0  0
    8.0813    9.7666    6.4078 H   0  0  0  0  0
    8.6492    8.7077    7.7569 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  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 36  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 37  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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 12 16  1  0  0  0
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 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL92496

>  <PubChem CID>
44325079

>  <Formula>
C25H31N3O4

>  <Molecular Weight>
437.540000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C=C2C(=C1)C3=NOC(C3CO2)CN4CCN(CC4)CCC5=CC=CC=C5)OC

>  <Isomeric SMILES>
COC1=C(C=C2C(=C1)C3=NOC(C3CO2)CN4CCN(CC4)CCC5=CC=CC=C5)OC

>  <InChI Std. ID>
InChI=1S/C25H31N3O4/c1-29-22-14-19-21(15-23(22)30-2)31-17-20-24(32-26-25(19)20)16-28-12-10-27(11-13-28)9-8-18-6-4-3-5-7-18/h3-7,14-15,20,24H,8-13,16-17H2,1-2H3

>  <InChI Key>
AVVCHEPXGGYIRM-UHFFFAOYSA-N

