
 AC1NJ58P

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.8301    2.1803   -1.1293 C   0  0  0  0  0
    2.2999    2.1007   -1.0983 N   0  0  0  0  0
    2.6532    1.7837   -2.0184 H   0  0  0  0  0
    2.7306    3.0295   -0.9603 H   0  0  0  0  0
    2.8909    1.2039   -0.0370 C   0  0  0  0  0
    4.4233    1.4119    0.0058 C   0  0  0  0  0
    5.0385    0.9331   -1.2827 C   0  0  0  0  0
    5.1925    1.7874   -2.3777 C   0  0  0  0  0
    5.5239    1.2500   -3.6121 C   0  0  0  0  0
    5.7627   -0.1136   -3.8517 C   0  0  0  0  0
    5.6830   -0.9256   -2.7124 C   0  0  0  0  0
    5.3225   -0.4273   -1.4529 C   0  0  0  0  0
    6.0229   -0.5567   -5.0192 O   0  0  0  0  0
    5.5841    2.0888   -4.6982 O   0  0  0  0  0
    4.6615    2.8119    0.2044 O   0  0  0  0  0
    0.4827    2.5599   -0.1655 H   0  0  0  0  0
    0.4344    1.1816   -1.3267 H   0  0  0  0  0
    0.5528    2.8680   -1.9311 H   0  0  0  0  0
    2.5990    0.1759   -0.2733 H   0  0  0  0  0
    2.4419    1.5187    0.9108 H   0  0  0  0  0
    4.8539    0.8766    0.8593 H   0  0  0  0  0
    5.0133    2.8555   -2.3194 H   0  0  0  0  0
    5.8872   -1.9910   -2.8243 H   0  0  0  0  0
    5.2432   -1.1334   -0.6305 H   0  0  0  0  0
    5.8476    1.4186   -5.3810 H   0  0  0  0  0
    5.6239    2.9399    0.0740 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  5 20  1  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 22  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 23  1  0  0  0
 12 24  1  0  0  0
 14 25  1  0  0  0
 15 26  1  0  0  0
M  CHG  2   2   1  13  -1
M  END

>  <Chemical Name>
AC1NJ58P

>  <PubChem CID>
4866774

>  <Formula>
C9H13NO3

>  <Molecular Weight>
183.207000

>  <IUPAC Name>
2-hydroxy-4-[1-hydroxy-2-(methylazaniumyl)ethyl]phenolate

>  <XlogP>
-0.700

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C[NH2+]CC(C1=CC(=C(C=C1)[O-])O)O

>  <Isomeric SMILES>
C[NH2+]CC(C1=CC(=C(C=C1)[O-])O)O

>  <InChI Std. ID>
InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3

>  <InChI Key>
UCTWMZQNUQWSLP-UHFFFAOYSA-N

