
 CHEMBL3797876

 44 45  0  0  0  0  0  0  0  0999 V2000
    3.2867   -5.9761   -0.3110 C   0  0  0  0  0
    3.9513   -5.6863   -1.5333 O   0  0  0  0  0
    3.1810   -5.5203   -2.6522 C   0  0  0  0  0
    1.8299   -5.8923   -2.7159 C   0  0  0  0  0
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    3.0571   -4.8835   -4.9920 C   0  0  0  0  0
    3.7992   -5.0190   -3.8101 C   0  0  0  0  0
    5.1239   -4.7199   -3.9771 O   0  0  0  0  0
    5.8401   -4.0951   -2.9079 C   0  0  0  0  0
    6.8817   -5.0644   -2.3174 C   0  0  0  0  0
    7.6947   -5.6843   -3.3734 N   0  0  0  0  0
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    7.4919   -9.7844   -4.1114 C   0  0  0  0  0
    6.6204  -10.4531   -4.9675 C   0  0  0  0  0
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    4.7630   -9.1336   -4.1770 C   0  0  0  0  0
    5.6284   -8.4726   -3.3031 C   0  0  0  0  0
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    6.3605   -5.8359   -1.7497 H   0  0  0  0  0
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    3.7087   -8.8763   -4.2084 H   0  0  0  0  0
    5.2183   -7.7059   -2.6529 H   0  0  0  0  0
    4.9997  -11.4326   -6.3001 H   0  0  0  0  0
    7.9984  -11.5907   -5.6226 H   0  0  0  0  0
    9.4236   -8.4727   -1.1423 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3797876

>  <PubChem CID>
127045855

>  <Formula>
C17H21NO5

>  <Molecular Weight>
319.357000

>  <IUPAC Name>
4-[(1R)-1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]benzene-1,2-diol

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC=C1OCCNCC(C2=CC(=C(C=C2)O)O)O

>  <Isomeric SMILES>
COC1=CC=CC=C1OCCNC[C@@H](C2=CC(=C(C=C2)O)O)O

>  <InChI Std. ID>
InChI=1S/C17H21NO5/c1-22-16-4-2-3-5-17(16)23-9-8-18-11-15(21)12-6-7-13(19)14(20)10-12/h2-7,10,15,18-21H,8-9,11H2,1H3/t15-/m0/s1

>  <InChI Key>
AFWAVLNIGSUCHI-HNNXBMFYSA-N

