
 CHEMBL226636

 64 68  0  0  0  0  0  0  0  0999 V2000
    3.2872    6.7043    5.7855 C   0  0  0  0  0
    4.4801    7.4274    6.0730 O   0  0  0  0  0
    5.6426    6.7856    5.7224 C   0  0  0  0  0
    6.7529    6.9564    6.5741 C   0  0  0  0  0
    7.9663    6.3262    6.2726 C   0  0  0  0  0
    8.0868    5.5688    5.1094 C   0  0  0  0  0
    6.9874    5.4285    4.2591 C   0  0  0  0  0
    5.7681    6.0388    4.5480 C   0  0  0  0  0
    7.1536    4.5870    3.0781 C   0  0  0  0  0
    6.3185    4.4695    2.1008 N   0  0  0  0  0
    6.9012    3.5652    1.1798 O   0  0  0  0  0
    8.2973    3.3967    1.5226 C   0  0  0  0  0
    8.3798    3.7645    2.9899 C   0  0  0  0  0
    9.5239    4.6075    3.5089 C   0  0  0  0  0
    9.3030    4.9679    4.8876 O   0  0  0  0  0
    9.1477    4.2075    0.5241 C   0  0  0  0  0
   10.6103    4.1088    0.7173 N   0  0  0  0  0
   11.1310    2.7370    0.5343 C   0  0  0  0  0
   11.1335    2.2501   -0.9305 C   0  0  0  0  0
   11.8877    3.1219   -1.8512 N   0  0  0  0  0
   11.4101    4.5138   -1.6873 C   0  0  0  0  0
   11.3256    5.0110   -0.2180 C   0  0  0  0  0
   13.3464    3.0480   -1.6833 C   0  0  0  0  0
   13.8808    1.6530   -1.8449 C   0  0  0  0  0
   14.4027    1.1607   -2.9798 C   0  0  0  0  0
   14.8831   -0.2211   -3.1231 C   0  0  0  0  0
   15.9702   -0.4802   -3.9697 C   0  0  0  0  0
   16.4283   -1.7870   -4.1555 C   0  0  0  0  0
   15.7921   -2.8370   -3.5042 C   0  0  0  0  0
   14.7027   -2.6062   -2.6750 C   0  0  0  0  0
   14.2440   -1.3003   -2.4905 C   0  0  0  0  0
   16.2308   -4.0895   -3.6849 F   0  0  0  0  0
    6.5463    7.7010    7.7084 O   0  0  0  0  0
    7.6909    8.3550    8.2424 C   0  0  0  0  0
    2.4720    7.1703    6.3468 H   0  0  0  0  0
    3.3610    5.6596    6.1072 H   0  0  0  0  0
    3.0373    6.7695    4.7226 H   0  0  0  0  0
    8.8244    6.3995    6.9316 H   0  0  0  0  0
    4.9393    5.9252    3.8565 H   0  0  0  0  0
    8.5041    2.3288    1.3998 H   0  0  0  0  0
    8.2188    2.8811    3.6215 H   0  0  0  0  0
    9.6709    5.5354    2.9422 H   0  0  0  0  0
   10.4596    4.0405    3.4794 H   0  0  0  0  0
    8.8472    5.2606    0.6120 H   0  0  0  0  0
    8.8557    3.9190   -0.4931 H   0  0  0  0  0
   10.5870    2.0209    1.1581 H   0  0  0  0  0
   12.1563    2.7101    0.9255 H   0  0  0  0  0
   11.4932    1.2162   -0.9714 H   0  0  0  0  0
   10.0994    2.1875   -1.2936 H   0  0  0  0  0
   12.0366    5.2023   -2.2686 H   0  0  0  0  0
   10.4124    4.5816   -2.1397 H   0  0  0  0  0
   12.3444    5.1468    0.1671 H   0  0  0  0  0
   10.8764    6.0119   -0.1964 H   0  0  0  0  0
   13.6720    3.4275   -0.7076 H   0  0  0  0  0
   13.8215    3.6933   -2.4339 H   0  0  0  0  0
   13.8370    1.0320   -0.9539 H   0  0  0  0  0
   14.4686    1.7879   -3.8660 H   0  0  0  0  0
   16.4725    0.3343   -4.4864 H   0  0  0  0  0
   17.2732   -1.9908   -4.8051 H   0  0  0  0  0
   14.2122   -3.4416   -2.1864 H   0  0  0  0  0
   13.3735   -1.1367   -1.8601 H   0  0  0  0  0
    7.3459    9.0652    9.0007 H   0  0  0  0  0
    8.2245    8.9217    7.4710 H   0  0  0  0  0
    8.3565    7.6411    8.7382 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
 12 13  1  0  0  0
 12 16  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 52  1  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 23 55  1  0  0  0
 24 25  2  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 60  1  0  0  0
 31 61  1  0  0  0
 33 34  1  0  0  0
 34 62  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL226636

>  <PubChem CID>
44424855

>  <Formula>
C26H30FN3O4

>  <Molecular Weight>
467.541000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C26H30FN3O4/c1-31-23-14-20-22(15-24(23)32-2)33-17-21-25(34-28-26(20)21)16-30-12-10-29(11-13-30)9-3-4-18-5-7-19(27)8-6-18/h3-8,14-15,21,25H,9-13,16-17H2,1-2H3/b4-3+

>  <InChI Key>
CVKQUGPVDVFRAT-ONEGZZNKSA-N

