
 23239-51-2

 44 43  0  0  0  0  0  0  0  0999 V2000
   -2.7894   -4.0983   -2.0280 H   0  0  0  0  0
    2.5418   -0.5237    0.3523 C   0  0  0  0  0
    2.7850    0.7024   -0.5510 C   0  0  0  0  0
    2.2217    0.4361   -1.9726 C   0  0  0  0  0
    2.3950    1.6275   -2.8983 C   0  0  0  0  0
    1.2660    2.2551   -3.4545 C   0  0  0  0  0
    1.4160    3.3484   -4.3121 C   0  0  0  0  0
    2.6908    3.8300   -4.6229 C   0  0  0  0  0
    3.8221    3.2119   -4.0709 C   0  0  0  0  0
    3.6760    2.1163   -3.2143 C   0  0  0  0  0
    2.8200    4.8847   -5.4536 O   0  0  0  0  0
    2.8006   -0.7089   -2.5515 O   0  0  0  0  0
    2.1574    1.9186    0.0032 N   0  0  0  0  0
    2.8256    2.4163    1.2143 C   0  0  0  0  0
    2.2439    3.7699    1.6408 C   0  0  0  0  0
    2.4285    4.8440    0.5948 C   0  0  0  0  0
    3.7176    5.2349    0.1931 C   0  0  0  0  0
    3.8846    6.2420   -0.7611 C   0  0  0  0  0
    2.7650    6.8736   -1.3222 C   0  0  0  0  0
    1.4802    6.4881   -0.9249 C   0  0  0  0  0
    1.3104    5.4795    0.0282 C   0  0  0  0  0
    2.9133    7.8521   -2.2379 O   0  0  0  0  0
   -3.9149   -1.9552    1.5949 Cl  0  0  0  0  0
    2.9890   -0.3811    1.3560 H   0  0  0  0  0
    3.0163   -1.4274   -0.0844 H   0  0  0  0  0
    1.4534   -0.7139    0.4676 H   0  0  0  0  0
    3.8831    0.8616   -0.6363 H   0  0  0  0  0
    1.1349    0.2258   -1.8594 H   0  0  0  0  0
    0.2703    1.8955   -3.2272 H   0  0  0  0  0
    0.5395    3.8210   -4.7366 H   0  0  0  0  0
    4.8129    3.5781   -4.3061 H   0  0  0  0  0
    4.5610    1.6519   -2.7998 H   0  0  0  0  0
    3.6876    5.2411   -5.6922 H   0  0  0  0  0
    3.7875   -0.5997   -2.5338 H   0  0  0  0  0
    1.1393    1.7566    0.1883 H   0  0  0  0  0
    3.9175    2.5233    1.0347 H   0  0  0  0  0
    2.6770    1.7084    2.0559 H   0  0  0  0  0
    2.7457    4.0993    2.5759 H   0  0  0  0  0
    1.1650    3.6297    1.8713 H   0  0  0  0  0
    4.5926    4.7630    0.6228 H   0  0  0  0  0
    4.8825    6.5356   -1.0608 H   0  0  0  0  0
    0.6124    6.9743   -1.3528 H   0  0  0  0  0
    0.3088    5.1976    0.3277 H   0  0  0  0  0
    3.7879    8.1479   -2.5293 H   0  0  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3 13  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 32  1  0  0  0
 11 33  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
M  CHG  2   1   1  23  -1
M  END

>  <Chemical Name>
23239-51-2

>  <PubChem CID>
46911860

>  <Formula>
C17H22ClNO3

>  <Molecular Weight>
323.817000

>  <IUPAC Name>
hydron;4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol;chloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
[H+].CC(C(C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O.[Cl-]

>  <Isomeric SMILES>
[H+].C[C@@H]([C@@H](C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O.[Cl-]

>  <InChI Std. ID>
InChI=1S/C17H21NO3.ClH/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13;/h2-9,12,17-21H,10-11H2,1H3;1H/t12-,17-;/m0./s1

>  <InChI Key>
IDLSITKDRVDKRV-XHXSRVRCSA-N

