
 MLS003389489

 38 38  0  0  0  0  0  0  0  0999 V2000
    2.5065   -0.7146   -0.7704 C   0  0  0  0  0
    2.6773    0.5294    0.1271 C   0  0  0  0  0
    2.5931    0.0377    1.5874 C   0  0  0  0  0
    3.9721    1.2393   -0.1373 N   0  0  0  0  0
    4.2062    1.6140   -1.5525 C   0  0  0  0  0
    3.2997    2.7821   -1.9702 C   0  0  0  0  0
    3.5571    3.9206   -1.1707 O   0  0  0  0  0
    3.3065    3.6361    0.1952 C   0  0  0  0  0
    4.1907    2.4569    0.6820 C   0  0  0  0  0
    3.5962    4.8849    1.0026 C   0  0  0  0  0
    2.5826    5.4903    1.7666 C   0  0  0  0  0
    2.8448    6.6484    2.5093 C   0  0  0  0  0
    4.1342    7.2129    2.4942 C   0  0  0  0  0
    5.1456    6.6129    1.7313 C   0  0  0  0  0
    4.8796    5.4605    0.9892 C   0  0  0  0  0
    4.3940    8.3275    3.2098 O   0  0  0  0  0
    1.8493    7.2070    3.2303 O   0  0  0  0  0
   -0.7363   -1.8179   -2.4792 Cl  0  0  0  0  0
    2.3971   -0.4476   -1.8392 H   0  0  0  0  0
    1.5726   -1.2549   -0.5057 H   0  0  0  0  0
    3.3651   -1.4088   -0.6447 H   0  0  0  0  0
    1.8082    1.1939   -0.0587 H   0  0  0  0  0
    3.4532   -0.6250    1.8244 H   0  0  0  0  0
    1.6524   -0.5317    1.7482 H   0  0  0  0  0
    2.5595    0.8697    2.3152 H   0  0  0  0  0
    4.0969    0.7564   -2.2406 H   0  0  0  0  0
    5.2644    1.9381   -1.6707 H   0  0  0  0  0
    3.5313    3.0424   -3.0244 H   0  0  0  0  0
    2.2223    2.5087   -1.9389 H   0  0  0  0  0
    2.2327    3.3762    0.3295 H   0  0  0  0  0
    5.2621    2.7388    0.5918 H   0  0  0  0  0
    4.0390    2.2712    1.7606 H   0  0  0  0  0
    1.5864    5.0647    1.7853 H   0  0  0  0  0
    6.1399    7.0414    1.7117 H   0  0  0  0  0
    5.6740    5.0178    0.4024 H   0  0  0  0  0
    5.2720    8.7352    3.2181 H   0  0  0  0  0
    1.9784    8.0091    3.7556 H   0  0  0  0  0
   -0.0794   -0.6343   -2.7239 H   0  0  0  0  0
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  1 20  1  0  0  0
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  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
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  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
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M  END

>  <Chemical Name>
MLS003389489

>  <PubChem CID>
360399

>  <Formula>
C13H20ClNO3

>  <Molecular Weight>
273.757000

>  <IUPAC Name>
4-(4-propan-2-ylmorpholin-2-yl)benzene-1,2-diol;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)N1CCOC(C1)C2=CC(=C(C=C2)O)O.Cl

>  <Isomeric SMILES>
CC(C)N1CCOC(C1)C2=CC(=C(C=C2)O)O.Cl

>  <InChI Std. ID>
InChI=1S/C13H19NO3.ClH/c1-9(2)14-5-6-17-13(8-14)10-3-4-11(15)12(16)7-10;/h3-4,7,9,13,15-16H,5-6,8H2,1-2H3;1H

>  <InChI Key>
GZYSFHADEFPLMC-UHFFFAOYSA-N

