
 3-hydroxytyraminium chloride

 24 23  0  0  0  0  0  0  0  0999 V2000
   -1.1449    0.0917   -0.5978 C   0  0  0  0  0
   -0.5890    1.3655   -0.4525 C   0  0  0  0  0
    0.7915    1.5070   -0.3439 C   0  0  0  0  0
    1.6174    0.3846   -0.3876 C   0  0  0  0  0
    1.0685   -0.8885   -0.5386 C   0  0  0  0  0
   -0.3231   -1.0453   -0.6391 C   0  0  0  0  0
   -0.9332   -2.4216   -0.7603 C   0  0  0  0  0
   -1.4993   -2.9445    0.5595 C   0  0  0  0  0
   -0.4388   -3.0804    1.5674 N   0  0  0  0  0
    0.2933   -3.7630    1.3611 H   0  0  0  0  0
   -0.0337   -2.2016    1.9010 H   0  0  0  0  0
   -0.8645   -3.4961    2.4504 H   0  0  0  0  0
    2.9690    0.5462   -0.2732 O   0  0  0  0  0
    1.3521    2.7438   -0.1983 O   0  0  0  0  0
   -1.3435   -4.3885    3.9625 Cl  0  0  0  0  0
   -2.2267    0.0006   -0.6834 H   0  0  0  0  0
   -1.2434    2.2321   -0.4271 H   0  0  0  0  0
    1.7203   -1.7567   -0.5790 H   0  0  0  0  0
   -0.1891   -3.1252   -1.1545 H   0  0  0  0  0
   -1.7358   -2.3858   -1.5078 H   0  0  0  0  0
   -1.9394   -3.9369    0.4219 H   0  0  0  0  0
   -2.2539   -2.2720    0.9794 H   0  0  0  0  0
    3.4191   -0.2986   -0.4216 H   0  0  0  0  0
    0.6552    3.4177   -0.2064 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  2  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  9 12  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 13 23  1  0  0  0
 14 24  1  0  0  0
M  CHG  2   9   1  15  -1
M  END

>  <Chemical Name>
3-hydroxytyraminium chloride

>  <PubChem CID>
517540

>  <Formula>
C8H12ClNO2

>  <Molecular Weight>
189.639000

>  <IUPAC Name>
2-(3,4-dihydroxyphenyl)ethylazanium;chloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC(=C(C=C1CC[NH3+])O)O.[Cl-]

>  <Isomeric SMILES>
C1=CC(=C(C=C1CC[NH3+])O)O.[Cl-]

>  <InChI Std. ID>
InChI=1S/C8H11NO2.ClH/c9-4-3-6-1-2-7(10)8(11)5-6;/h1-2,5,10-11H,3-4,9H2;1H

>  <InChI Key>
CTENFNNZBMHDDG-UHFFFAOYSA-N

