
 norepinephrine

 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.2274    0.3602   -0.1201 C   0  0  0  0  0
   -0.5169    1.5634   -0.0748 C   0  0  0  0  0
    0.8751    1.5410   -0.0452 C   0  0  0  0  0
    1.5560    0.3254   -0.0597 C   0  0  0  0  0
    0.8496   -0.8769   -0.1062 C   0  0  0  0  0
   -0.5546   -0.8733   -0.1321 C   0  0  0  0  0
   -1.3466   -2.1607   -0.2099 C   0  0  0  0  0
   -1.6299   -2.5677   -1.6733 C   0  0  0  0  0
   -2.2678   -3.8944   -1.7605 N   0  0  0  0  0
   -0.6426   -3.2208    0.4465 O   0  0  0  0  0
    2.9229    0.3198   -0.0282 O   0  0  0  0  0
    1.5841    2.7086    0.0007 O   0  0  0  0  0
   -2.3151    0.3913   -0.1432 H   0  0  0  0  0
   -1.0629    2.5011   -0.0633 H   0  0  0  0  0
    1.3793   -1.8257   -0.1176 H   0  0  0  0  0
   -2.2912   -2.0328    0.3337 H   0  0  0  0  0
   -0.6974   -2.6061   -2.2494 H   0  0  0  0  0
   -2.2783   -1.8228   -2.1485 H   0  0  0  0  0
   -1.5447   -4.6038   -1.6258 H   0  0  0  0  0
   -2.5881   -4.0329   -2.7206 H   0  0  0  0  0
   -1.2639   -3.9714    0.4162 H   0  0  0  0  0
    3.2269   -0.5974    0.0491 H   0  0  0  0  0
    0.9650    3.4524    0.0468 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  5  6  2  0  0  0
  5 15  1  0  0  0
  6  7  1  0  0  0
  7 10  1  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  8 18  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
 10 21  1  0  0  0
 11 22  1  0  0  0
 12 23  1  0  0  0
M  END

>  <Chemical Name>
norepinephrine

>  <PubChem CID>
439260

>  <Formula>
C8H11NO3

>  <Molecular Weight>
169.180000

>  <IUPAC Name>
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

>  <XlogP>
-1.200

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC(=C(C=C1C(CN)O)O)O

>  <Isomeric SMILES>
C1=CC(=C(C=C1[C@H](CN)O)O)O

>  <InChI Std. ID>
InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1

>  <InChI Key>
SFLSHLFXELFNJZ-QMMMGPOBSA-N

