
 CHEMBL3247310

 49 50  0  0  0  0  0  0  0  0999 V2000
    3.5796   -3.4838    1.3035 C   0  0  0  0  0
    2.3502   -2.6058    1.5435 C   0  0  0  0  0
    1.4446   -3.2609    2.5890 C   0  0  0  0  0
    2.6836   -1.2698    2.0391 N   0  0  0  0  0
    3.3652   -0.4177    1.0572 C   0  0  0  0  0
    3.7271    0.9361    1.6906 C   0  0  0  0  0
    2.4898    1.7562    2.0813 C   0  0  0  0  0
    2.9764    3.0247    2.5426 O   0  0  0  0  0
    2.1265    3.7723    3.3049 C   0  0  0  0  0
    0.7400    3.6332    3.3627 C   0  0  0  0  0
   -0.0125    4.4626    4.2062 C   0  0  0  0  0
    0.6105    5.4422    4.9924 C   0  0  0  0  0
    1.9992    5.5913    4.8983 C   0  0  0  0  0
    2.7477    4.7661    4.0637 C   0  0  0  0  0
   -0.1973    6.3484    5.8963 C   0  0  0  0  0
    0.0353    6.1950    7.4178 C   0  0  0  0  0
    1.3921    6.5348    7.7623 O   0  0  0  0  0
    1.2860    7.4093    8.8824 C   0  0  0  0  0
   -0.0089    8.1271    8.6294 C   0  0  0  0  0
   -0.8566    7.1066    8.1023 O   0  0  0  0  0
   -0.2773    4.7894    7.9251 C   0  0  0  0  0
    4.5389    0.6920    2.8580 O   0  0  0  0  0
    4.1936   -3.1030    0.4815 H   0  0  0  0  0
    3.2780   -4.5022    1.0343 H   0  0  0  0  0
    4.2094   -3.5480    2.1980 H   0  0  0  0  0
    1.7793   -2.5195    0.6117 H   0  0  0  0  0
    1.9612   -3.3869    3.5480 H   0  0  0  0  0
    1.1158   -4.2495    2.2523 H   0  0  0  0  0
    0.5477   -2.6561    2.7662 H   0  0  0  0  0
    3.2987   -1.3373    2.8568 H   0  0  0  0  0
    2.7318   -0.2616    0.1770 H   0  0  0  0  0
    4.2975   -0.8933    0.7340 H   0  0  0  0  0
    4.3492    1.5135    0.9968 H   0  0  0  0  0
    1.9455    1.2468    2.8858 H   0  0  0  0  0
    1.8397    1.9114    1.2131 H   0  0  0  0  0
    0.2168    2.8981    2.7585 H   0  0  0  0  0
   -1.0926    4.3385    4.2370 H   0  0  0  0  0
    2.5141    6.3529    5.4805 H   0  0  0  0  0
    3.8252    4.8903    4.0071 H   0  0  0  0  0
   -1.2679    6.2164    5.6882 H   0  0  0  0  0
    0.0196    7.3845    5.6024 H   0  0  0  0  0
    1.2422    6.7998    9.7912 H   0  0  0  0  0
    2.1500    8.0761    8.9355 H   0  0  0  0  0
   -0.4440    8.5668    9.5301 H   0  0  0  0  0
    0.1047    8.9036    7.8652 H   0  0  0  0  0
   -0.1700    4.7438    9.0155 H   0  0  0  0  0
    0.4062    4.0441    7.5069 H   0  0  0  0  0
   -1.3097    4.5060    7.6950 H   0  0  0  0  0
    4.4431    1.4859    3.4191 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6 22  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3247310

>  <PubChem CID>
90672836

>  <Formula>
C17H27NO4

>  <Molecular Weight>
309.406000

>  <IUPAC Name>
1-[4-[(2-methyl-1,3-dioxolan-2-yl)methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol

>  <XlogP>
1.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)NCC(COC1=CC=C(C=C1)CC2(OCCO2)C)O

>  <Isomeric SMILES>
CC(C)NCC(COC1=CC=C(C=C1)CC2(OCCO2)C)O

>  <InChI Std. ID>
InChI=1S/C17H27NO4/c1-13(2)18-11-15(19)12-20-16-6-4-14(5-7-16)10-17(3)21-8-9-22-17/h4-7,13,15,18-19H,8-12H2,1-3H3

>  <InChI Key>
KBXWOBOAINOTSM-UHFFFAOYSA-N

