
 CHEMBL2179589

 64 67  0  0  0  0  0  0  0  0999 V2000
   11.9397    0.2297   -5.2658 C   0  0  0  0  0
   12.5038    0.7040   -3.9209 C   0  0  0  0  0
   13.9749    1.0885   -4.0920 C   0  0  0  0  0
   11.7133    1.9079   -3.3864 C   0  0  0  0  0
   10.3949    1.5214   -2.9658 O   0  0  0  0  0
    9.6379    2.5590   -2.4533 C   0  0  0  0  0
    9.7374    3.8786   -2.9562 C   0  0  0  0  0
    8.9757    4.9345   -2.4466 C   0  0  0  0  0
    8.0580    4.7158   -1.4304 C   0  0  0  0  0
    7.9471    3.4096   -0.9717 C   0  0  0  0  0
    8.6891    2.3224   -1.4307 C   0  0  0  0  0
    8.1880    1.2612   -0.6238 C   0  0  0  0  0
    7.2331    1.6702    0.2232 N   0  0  0  0  0
    7.0877    3.0178   -0.0004 O   0  0  0  0  0
    8.5654   -0.0492   -0.6138 O   0  0  0  0  0
    7.8024   -0.8367    0.3161 C   0  0  0  0  0
    8.2036   -2.3216    0.3038 C   0  0  0  0  0
    8.0897   -2.9118   -1.1094 C   0  0  0  0  0
    8.0849   -4.4427   -1.1155 C   0  0  0  0  0
    7.0855   -5.0369   -0.2072 N   0  0  0  0  0
    7.3933   -4.5952    1.1623 C   0  0  0  0  0
    7.3382   -3.0775    1.3341 C   0  0  0  0  0
    5.7010   -4.7218   -0.6456 C   0  0  0  0  0
    4.5263   -5.4741    0.0694 C   0  0  0  0  0
    3.1800   -5.0963   -0.5779 C   0  0  0  0  0
    2.9942   -5.7456   -1.9401 C   0  0  0  0  0
    3.1627   -7.1593   -1.8513 O   0  0  0  0  0
    4.4605   -7.5335   -1.3845 C   0  0  0  0  0
    4.6933   -6.9995    0.0226 C   0  0  0  0  0
    4.4491   -5.0323    1.4348 O   0  0  0  0  0
   10.8771   -0.0095   -5.1886 H   0  0  0  0  0
   12.4652   -0.6673   -5.6070 H   0  0  0  0  0
   12.0595    0.9979   -6.0365 H   0  0  0  0  0
   12.4243   -0.1244   -3.2067 H   0  0  0  0  0
   14.0899    1.9205   -4.7959 H   0  0  0  0  0
   14.5615    0.2446   -4.4686 H   0  0  0  0  0
   14.4104    1.3993   -3.1347 H   0  0  0  0  0
   11.6684    2.6428   -4.1973 H   0  0  0  0  0
   12.2409    2.3465   -2.5299 H   0  0  0  0  0
   10.4027    4.1231   -3.7775 H   0  0  0  0  0
    9.0981    5.9344   -2.8581 H   0  0  0  0  0
    7.4482    5.5128   -1.0199 H   0  0  0  0  0
    6.7353   -0.7688    0.0605 H   0  0  0  0  0
    7.9539   -0.4534    1.3360 H   0  0  0  0  0
    9.2537   -2.4048    0.6087 H   0  0  0  0  0
    8.9325   -2.5583   -1.7177 H   0  0  0  0  0
    7.1840   -2.5407   -1.6044 H   0  0  0  0  0
    7.9254   -4.8087   -2.1352 H   0  0  0  0  0
    9.0803   -4.8077   -0.8311 H   0  0  0  0  0
    6.7470   -5.0880    1.8933 H   0  0  0  0  0
    8.4017   -4.9423    1.4236 H   0  0  0  0  0
    6.2953   -2.7417    1.2761 H   0  0  0  0  0
    7.6738   -2.8190    2.3478 H   0  0  0  0  0
    5.6494   -4.9543   -1.7147 H   0  0  0  0  0
    5.5069   -3.6463   -0.5647 H   0  0  0  0  0
    3.0737   -4.0067   -0.6498 H   0  0  0  0  0
    2.3684   -5.4315    0.0827 H   0  0  0  0  0
    1.9769   -5.5561   -2.2994 H   0  0  0  0  0
    3.6793   -5.3392   -2.6902 H   0  0  0  0  0
    4.5007   -8.6268   -1.3751 H   0  0  0  0  0
    5.2200   -7.1867   -2.0926 H   0  0  0  0  0
    3.9582   -7.4565    0.6985 H   0  0  0  0  0
    5.6751   -7.3074    0.3982 H   0  0  0  0  0
    3.7917   -5.5842    1.8921 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 17 45  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 29  1  0  0  0
 24 25  1  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 29 62  1  0  0  0
 29 63  1  0  0  0
 30 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2179589

>  <PubChem CID>
53357029

>  <Formula>
C23H34N2O5

>  <Molecular Weight>
418.534000

>  <IUPAC Name>
4-[[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)COC1=CC=CC2=C1C(=NO2)OCC3CCN(CC3)CC4(CCOCC4)O

>  <Isomeric SMILES>
CC(C)COC1=CC=CC2=C1C(=NO2)OCC3CCN(CC3)CC4(CCOCC4)O

>  <InChI Std. ID>
InChI=1S/C23H34N2O5/c1-17(2)14-28-19-4-3-5-20-21(19)22(24-30-20)29-15-18-6-10-25(11-7-18)16-23(26)8-12-27-13-9-23/h3-5,17-18,26H,6-16H2,1-2H3

>  <InChI Key>
CBAXDQOODLLERS-UHFFFAOYSA-N

