
 CHEMBL545203

 35 36  0  0  0  0  0  0  0  0999 V2000
    1.3159   -0.1455    1.2915 C   0  0  0  0  0
    2.2352    0.0791    0.1729 N   0  0  0  0  0
    1.6192   -0.2934   -1.1223 C   0  0  0  0  0
    1.2857   -1.7852   -1.2569 C   0  0  0  0  0
    0.6716   -2.1406   -2.8934 Cl  0  0  0  0  0
    2.7965    1.4588    0.1217 C   0  0  0  0  0
    3.6698    1.7673    1.3521 C   0  0  0  0  0
    4.4462    3.0664    1.1434 C   0  0  0  0  0
    3.5674    4.2142    0.7118 C   0  0  0  0  0
    4.0277    5.5314    0.8842 C   0  0  0  0  0
    3.2367    6.5985    0.4728 C   0  0  0  0  0
    2.0006    6.3682   -0.1193 C   0  0  0  0  0
    1.5366    5.0767   -0.3120 C   0  0  0  0  0
    2.3209    3.9841    0.0950 C   0  0  0  0  0
    1.7612    2.5919   -0.0795 C   0  0  0  0  0
    1.2251    7.4211   -0.5147 O   0  0  0  0  0
    3.6324    7.8977    0.6328 O   0  0  0  0  0
    1.7623    0.1338    2.2498 H   0  0  0  0  0
    1.0820   -1.2103    1.3913 H   0  0  0  0  0
    0.3720    0.3969    1.1766 H   0  0  0  0  0
    2.3227   -0.0426   -1.9267 H   0  0  0  0  0
    0.7095    0.2945   -1.2970 H   0  0  0  0  0
    0.5038   -2.0923   -0.5567 H   0  0  0  0  0
    2.1718   -2.4064   -1.0925 H   0  0  0  0  0
    3.4826    1.4830   -0.7385 H   0  0  0  0  0
    4.3804    0.9526    1.5363 H   0  0  0  0  0
    3.0507    1.8702    2.2515 H   0  0  0  0  0
    5.2173    2.9171    0.3770 H   0  0  0  0  0
    4.9574    3.3216    2.0796 H   0  0  0  0  0
    4.9958    5.7058    1.3434 H   0  0  0  0  0
    0.5644    4.9234   -0.7720 H   0  0  0  0  0
    0.9404    2.4895    0.6391 H   0  0  0  0  0
    1.3345    2.5117   -1.0864 H   0  0  0  0  0
    1.7501    8.2108   -0.2765 H   0  0  0  0  0
    4.5055    7.8951    1.0615 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  4 24  1  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  6 25  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 11 12  2  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  2  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 15 32  1  0  0  0
 15 33  1  0  0  0
 16 34  1  0  0  0
 17 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL545203

>  <PubChem CID>
13897477

>  <Formula>
C13H18ClNO2

>  <Molecular Weight>
255.742000

>  <IUPAC Name>
6-[2-chloroethyl(methyl)amino]-5,6,7,8-tetrahydronaphthalene-2,3-diol

>  <XlogP>
2.600

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(CCCl)C1CCC2=CC(=C(C=C2C1)O)O

>  <Isomeric SMILES>
CN(CCCl)C1CCC2=CC(=C(C=C2C1)O)O

>  <InChI Std. ID>
InChI=1S/C13H18ClNO2/c1-15(5-4-14)11-3-2-9-7-12(16)13(17)8-10(9)6-11/h7-8,11,16-17H,2-6H2,1H3

>  <InChI Key>
BQKCJCQWIPRWQF-UHFFFAOYSA-N

