
 CHEMBL266290

 39 40  0  0  0  0  0  0  0  0999 V2000
    5.0088    0.0180    0.7031 C   0  0  0  0  0
    3.6943    0.0437   -0.0851 C   0  0  0  0  0
    2.5793   -0.6172    0.7355 C   0  0  0  0  0
    3.2718    1.3725   -0.5728 N   0  0  0  0  0
    4.1042    1.8527   -1.6825 C   0  0  0  0  0
    3.5194    3.1219   -2.3034 C   0  0  0  0  0
    3.3907    4.2348   -1.2693 C   0  0  0  0  0
    2.5961    3.7914   -0.0233 C   0  0  0  0  0
    3.1182    2.4010    0.4745 C   0  0  0  0  0
    1.0865    3.8710   -0.2830 C   0  0  0  0  0
    0.4117    5.1007   -0.1300 C   0  0  0  0  0
   -0.9600    5.2062   -0.3681 C   0  0  0  0  0
   -1.6871    4.0938   -0.7774 C   0  0  0  0  0
   -1.0459    2.8717   -0.9497 C   0  0  0  0  0
    0.3289    2.7647   -0.7044 C   0  0  0  0  0
   -3.0287    4.2104   -1.0070 O   0  0  0  0  0
   -1.5982    6.4037   -0.1990 O   0  0  0  0  0
    2.8869    4.7462    1.0226 O   0  0  0  0  0
    5.8345    0.4479    0.1276 H   0  0  0  0  0
    5.2864   -1.0152    0.9418 H   0  0  0  0  0
    4.9306    0.5600    1.6514 H   0  0  0  0  0
    3.8294   -0.6012   -0.9636 H   0  0  0  0  0
    2.4269   -0.1260    1.7021 H   0  0  0  0  0
    2.8267   -1.6657    0.9381 H   0  0  0  0  0
    1.6290   -0.6056    0.1897 H   0  0  0  0  0
    4.1579    1.0897   -2.4686 H   0  0  0  0  0
    5.1305    2.0511   -1.3497 H   0  0  0  0  0
    4.1702    3.4587   -3.1183 H   0  0  0  0  0
    2.5428    2.9051   -2.7515 H   0  0  0  0  0
    4.4007    4.5453   -0.9669 H   0  0  0  0  0
    2.9416    5.1240   -1.7298 H   0  0  0  0  0
    4.0872    2.5629    0.9655 H   0  0  0  0  0
    2.4426    2.0526    1.2643 H   0  0  0  0  0
    0.9724    5.9774    0.1844 H   0  0  0  0  0
   -1.5922    1.9919   -1.2743 H   0  0  0  0  0
    0.7944    1.7949   -0.8597 H   0  0  0  0  0
   -3.3802    3.3431   -1.2571 H   0  0  0  0  0
   -0.9657    7.0403    0.1669 H   0  0  0  0  0
    3.8471    4.7420    1.1699 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  8 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
 15 36  1  0  0  0
 16 37  1  0  0  0
 17 38  1  0  0  0
 18 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL266290

>  <PubChem CID>
13599050

>  <Formula>
C14H21NO3

>  <Molecular Weight>
251.326000

>  <IUPAC Name>
4-(3-hydroxy-1-propan-2-ylpiperidin-3-yl)benzene-1,2-diol

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)N1CCCC(C1)(C2=CC(=C(C=C2)O)O)O

>  <Isomeric SMILES>
CC(C)N1CCCC(C1)(C2=CC(=C(C=C2)O)O)O

>  <InChI Std. ID>
InChI=1S/C14H21NO3/c1-10(2)15-7-3-6-14(18,9-15)11-4-5-12(16)13(17)8-11/h4-5,8,10,16-18H,3,6-7,9H2,1-2H3

>  <InChI Key>
MBUKMBGVKHZMRE-UHFFFAOYSA-N

