
 MLS001060812

 29 29  0  0  0  0  0  0  0  0999 V2000
   -0.9722    1.0663   -0.0283 C   0  0  0  0  0
    0.4200    1.4261    0.4914 C   0  0  0  0  0
    1.3740    0.4384    0.0122 N   0  0  0  0  0
    1.1121   -0.8676    0.6326 C   0  0  0  0  0
   -0.3520   -1.2577    0.5967 C   0  0  0  0  0
   -1.3389   -0.3869    0.2479 C   0  0  0  0  0
   -2.7875   -0.8210    0.1187 C   0  0  0  0  0
   -3.7584    0.0906   -0.3609 C   0  0  0  0  0
   -5.1046   -0.2845   -0.4906 C   0  0  0  0  0
   -5.5066   -1.5765   -0.1432 C   0  0  0  0  0
   -4.5627   -2.4919    0.3314 C   0  0  0  0  0
   -3.2207   -2.1257    0.4614 C   0  0  0  0  0
   -6.8024   -1.9321   -0.2683 O   0  0  0  0  0
   -6.0175    0.5965   -0.9512 O   0  0  0  0  0
    0.4558   -0.5650   -3.2462 Cl  0  0  0  0  0
   -1.0512    1.2442   -1.1224 H   0  0  0  0  0
   -1.6668    1.7508    0.5040 H   0  0  0  0  0
    0.6956    2.4428    0.1362 H   0  0  0  0  0
    0.4232    1.4376    1.6061 H   0  0  0  0  0
    2.3466    0.7370    0.2581 H   0  0  0  0  0
    1.4689   -0.8947    1.6858 H   0  0  0  0  0
    1.6845   -1.6236    0.0544 H   0  0  0  0  0
   -0.5632   -2.2856    0.8430 H   0  0  0  0  0
   -3.4841    1.0958   -0.6449 H   0  0  0  0  0
   -4.8692   -3.4947    0.6026 H   0  0  0  0  0
   -2.5462   -2.8752    0.8363 H   0  0  0  0  0
   -7.1126   -2.8189   -0.0356 H   0  0  0  0  0
   -5.7750    1.4993   -1.2020 H   0  0  0  0  0
    1.7473   -0.3617   -2.8181 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  2 19  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  4 22  1  0  0  0
  5  6  2  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 24  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 25  1  0  0  0
 12 26  1  0  0  0
 13 27  1  0  0  0
 14 28  1  0  0  0
 15 29  1  0  0  0
M  END

>  <Chemical Name>
MLS001060812

>  <PubChem CID>
13359061

>  <Formula>
C11H14ClNO2

>  <Molecular Weight>
227.688000

>  <IUPAC Name>
4-(1,2,3,6-tetrahydropyridin-4-yl)benzene-1,2-diol;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CNCC=C1C2=CC(=C(C=C2)O)O.Cl

>  <Isomeric SMILES>
C1CNCC=C1C2=CC(=C(C=C2)O)O.Cl

>  <InChI Std. ID>
InChI=1S/C11H13NO2.ClH/c13-10-2-1-9(7-11(10)14)8-3-5-12-6-4-8;/h1-3,7,12-14H,4-6H2;1H

>  <InChI Key>
FKPHBFYUKICVII-UHFFFAOYSA-N

