
 UNII-5Z64M7W0JM

 43 44  0  0  0  0  0  0  0  0999 V2000
    2.6320    0.4203    1.3364 C   0  0  0  0  0
    3.4261   -0.1053    0.1346 C   0  0  0  0  0
    2.6941   -1.2787   -0.5682 C   0  0  0  0  0
    1.3330   -0.9728   -1.1531 C   0  0  0  0  0
    1.2084   -0.5786   -2.4926 C   0  0  0  0  0
   -0.0483   -0.3093   -3.0372 C   0  0  0  0  0
   -1.1833   -0.4304   -2.2453 C   0  0  0  0  0
   -1.0839   -0.8195   -0.9144 C   0  0  0  0  0
    0.1736   -1.0940   -0.3717 C   0  0  0  0  0
   -2.3903   -0.1595   -2.8183 O   0  0  0  0  0
    3.7739    0.9580   -0.8313 N   0  0  0  0  0
    4.6555    1.9886   -0.2420 C   0  0  0  0  0
    5.1884    2.9480   -1.3352 C   0  0  0  0  0
    6.1495    3.9726   -0.7752 C   0  0  0  0  0
    5.8045    5.3330   -0.7602 C   0  0  0  0  0
    6.6764    6.2731   -0.2152 C   0  0  0  0  0
    7.8948    5.8876    0.3305 C   0  0  0  0  0
    8.2427    4.5430    0.3110 C   0  0  0  0  0
    7.3908    3.5876   -0.2401 C   0  0  0  0  0
    9.4442    4.1904    0.8532 O   0  0  0  0  0
    6.2909    7.5818   -0.2340 O   0  0  0  0  0
    5.8560    2.1807   -2.3415 O   0  0  0  0  0
    3.2486    1.0680    1.9682 H   0  0  0  0  0
    2.2914   -0.4069    1.9686 H   0  0  0  0  0
    1.7547    0.9970    1.0246 H   0  0  0  0  0
    4.3638   -0.5308    0.5166 H   0  0  0  0  0
    2.5857   -2.1076    0.1449 H   0  0  0  0  0
    3.3377   -1.6784   -1.3642 H   0  0  0  0  0
    2.0904   -0.4880   -3.1232 H   0  0  0  0  0
   -0.1411   -0.0113   -4.0776 H   0  0  0  0  0
   -1.9655   -0.9186   -0.2891 H   0  0  0  0  0
    0.2420   -1.4075    0.6676 H   0  0  0  0  0
   -3.0861   -0.3042   -2.1566 H   0  0  0  0  0
    2.9089    1.4003   -1.1542 H   0  0  0  0  0
    5.5039    1.4809    0.2325 H   0  0  0  0  0
    4.1289    2.5679    0.5234 H   0  0  0  0  0
    4.3444    3.4505   -1.8242 H   0  0  0  0  0
    4.8590    5.6713   -1.1772 H   0  0  0  0  0
    8.5780    6.6086    0.7655 H   0  0  0  0  0
    7.6781    2.5400   -0.2659 H   0  0  0  0  0
    9.5730    3.2368    0.7177 H   0  0  0  0  0
    7.0210    8.1195    0.1157 H   0  0  0  0  0
    5.2993    1.3829   -2.4403 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2 11  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 32  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 22  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 40  1  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
M  END

>  <Chemical Name>
UNII-5Z64M7W0JM

>  <PubChem CID>
688468

>  <Formula>
C17H21NO4

>  <Molecular Weight>
303.358000

>  <IUPAC Name>
5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=CC(=C2)O)O)O

>  <Isomeric SMILES>
C[C@H](CC1=CC=C(C=C1)O)NC[C@@H](C2=CC(=CC(=C2)O)O)O

>  <InChI Std. ID>
InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3/t11-,17+/m1/s1

>  <InChI Key>
LSLYOANBFKQKPT-DIFFPNOSSA-N

