
 CHEMBL520600

 51 52  0  0  0  0  0  0  0  0999 V2000
    1.9956   -0.6664   -0.1880 C   0  0  0  0  0
    3.4739   -0.4302   -0.5603 C   0  0  0  0  0
    4.3412   -1.1393    0.5038 C   0  0  0  0  0
    3.7521   -1.0595   -1.9528 C   0  0  0  0  0
    2.9555   -0.4761   -2.9511 O   0  0  0  0  0
    3.7144    1.0357   -0.5520 N   0  0  0  0  0
    5.0867    1.4787   -0.8565 C   0  0  0  0  0
    5.2056    3.0137   -0.7844 C   0  0  0  0  0
    4.9076    3.5690    0.6150 C   0  0  0  0  0
    3.5996    3.3091    0.9805 O   0  0  0  0  0
    3.0232    3.6929    2.1518 C   0  0  0  0  0
    3.7354    4.4166    3.1321 C   0  0  0  0  0
    3.1128    4.7973    4.3215 C   0  0  0  0  0
    1.7787    4.4667    4.5563 C   0  0  0  0  0
    1.0501    3.7452    3.5944 C   0  0  0  0  0
    1.6788    3.3576    2.3865 C   0  0  0  0  0
    1.0004    2.6738    1.4663 O   0  0  0  0  0
   -0.2733    2.3226    1.6257 C   0  0  0  0  0
   -0.9721    2.6711    2.8040 C   0  0  0  0  0
   -0.2953    3.3944    3.7992 C   0  0  0  0  0
   -0.8684    3.7133    4.8299 O   0  0  0  0  0
   -2.3188    2.2871    2.9507 C   0  0  0  0  0
   -2.9560    1.5642    1.9386 C   0  0  0  0  0
   -2.2612    1.2207    0.7749 C   0  0  0  0  0
   -0.9242    1.6012    0.6183 C   0  0  0  0  0
   -3.0680    0.3094   -0.4883 Cl  0  0  0  0  0
    6.5150    3.3864   -1.1304 O   0  0  0  0  0
   -1.8897    3.0042   -2.7049 Cl  0  0  0  0  0
    1.3228   -0.1885   -0.9303 H   0  0  0  0  0
    1.7720   -0.2325    0.8108 H   0  0  0  0  0
    1.7594   -1.7522   -0.1606 H   0  0  0  0  0
    4.1630   -0.6973    1.5078 H   0  0  0  0  0
    4.0937   -2.2222    0.5490 H   0  0  0  0  0
    5.4227   -1.0704    0.2704 H   0  0  0  0  0
    3.5266   -2.1476   -1.9276 H   0  0  0  0  0
    4.8291   -0.9931   -2.2274 H   0  0  0  0  0
    3.4560    0.3054   -3.3026 H   0  0  0  0  0
    3.0553    1.5049   -1.2179 H   0  0  0  0  0
    5.3685    1.1680   -1.8841 H   0  0  0  0  0
    5.8119    1.0483   -0.1367 H   0  0  0  0  0
    4.4828    3.4821   -1.4945 H   0  0  0  0  0
    5.6077    3.1143    1.3507 H   0  0  0  0  0
    5.0659    4.6701    0.5928 H   0  0  0  0  0
    4.7708    4.6896    2.9822 H   0  0  0  0  0
    3.6687    5.3526    5.0661 H   0  0  0  0  0
    1.3177    4.7737    5.4872 H   0  0  0  0  0
   -2.8750    2.5430    3.8443 H   0  0  0  0  0
   -3.9909    1.2705    2.0596 H   0  0  0  0  0
   -0.3917    1.3363   -0.2850 H   0  0  0  0  0
    6.5465    3.4587   -2.1202 H   0  0  0  0  0
   -3.0554    3.6032   -3.1225 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  6  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8 27  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
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 14 15  1  0  0  0
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 15 16  2  0  0  0
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 18 19  2  0  0  0
 18 25  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
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 23 24  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL520600

>  <PubChem CID>
25242458

>  <Formula>
C20H23Cl2NO5

>  <Molecular Weight>
428.306000

>  <IUPAC Name>
3-chloro-5-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]xanthen-9-one;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(CO)NCC(COC1=CC=CC2=C1OC3=C(C2=O)C=CC(=C3)Cl)O.Cl

>  <Isomeric SMILES>
CC(C)(CO)NCC(COC1=CC=CC2=C1OC3=C(C2=O)C=CC(=C3)Cl)O.Cl

>  <InChI Std. ID>
InChI=1S/C20H22ClNO5.ClH/c1-20(2,11-23)22-9-13(24)10-26-16-5-3-4-15-18(25)14-7-6-12(21)8-17(14)27-19(15)16;/h3-8,13,22-24H,9-11H2,1-2H3;1H

>  <InChI Key>
COULJSFWDXHWIY-UHFFFAOYSA-N

