
 Deterenol

 31 31  0  0  0  0  0  0  0  0999 V2000
    2.8580   -0.8797   -0.9981 C   0  0  0  0  0
    3.3165   -0.1080    0.2429 C   0  0  0  0  0
    4.3129   -0.9577    1.0337 C   0  0  0  0  0
    3.8877    1.1741   -0.2025 N   0  0  0  0  0
    4.2113    2.0768    0.9244 C   0  0  0  0  0
    4.6849    3.4481    0.3818 C   0  0  0  0  0
    5.1259    4.3719    1.4955 C   0  0  0  0  0
    4.1905    5.2142    2.1184 C   0  0  0  0  0
    4.5768    6.0550    3.1636 C   0  0  0  0  0
    5.8976    6.0579    3.5935 C   0  0  0  0  0
    6.8412    5.2277    2.9990 C   0  0  0  0  0
    6.4531    4.3852    1.9545 C   0  0  0  0  0
    6.2332    6.8998    4.6121 O   0  0  0  0  0
    5.7530    3.2359   -0.5495 O   0  0  0  0  0
    2.1094   -0.3124   -1.5623 H   0  0  0  0  0
    2.4014   -1.8340   -0.7139 H   0  0  0  0  0
    3.6970   -1.0954   -1.6695 H   0  0  0  0  0
    2.4326    0.0807    0.8649 H   0  0  0  0  0
    5.2413   -1.1116    0.4732 H   0  0  0  0  0
    3.8881   -1.9431    1.2548 H   0  0  0  0  0
    4.5647   -0.4960    1.9934 H   0  0  0  0  0
    3.2022    1.6383   -0.8028 H   0  0  0  0  0
    5.0245    1.6361    1.5120 H   0  0  0  0  0
    3.3424    2.2123    1.5786 H   0  0  0  0  0
    3.8745    3.9243   -0.1842 H   0  0  0  0  0
    3.1537    5.2258    1.7901 H   0  0  0  0  0
    3.8509    6.7095    3.6379 H   0  0  0  0  0
    7.8754    5.2211    3.3274 H   0  0  0  0  0
    7.1949    3.7399    1.4870 H   0  0  0  0  0
    7.1895    6.8278    4.7659 H   0  0  0  0  0
    5.5521    2.3691   -0.9567 H   0  0  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  3 19  1  0  0  0
  3 20  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  5 24  1  0  0  0
  6 14  1  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  9 10  2  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 28  1  0  0  0
 12 29  1  0  0  0
 13 30  1  0  0  0
 14 31  1  0  0  0
M  END

>  <Chemical Name>
Deterenol

>  <PubChem CID>
23843

>  <Formula>
C11H17NO2

>  <Molecular Weight>
195.262000

>  <IUPAC Name>
4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenol

>  <XlogP>
0.200

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,11-14H,7H2,1-2H3

>  <InChI Key>
MPCPSVWSWKWJLO-UHFFFAOYSA-N

