
 CHEMBL544038

 37 37  0  0  0  0  0  0  0  0999 V2000
    0.8473    0.7540    1.0933 C   0  0  0  0  0
    1.8143    0.9736   -0.0041 N   0  0  0  0  0
    1.1722    0.8636   -1.3371 C   0  0  0  0  0
    0.7415   -0.5695   -1.6664 C   0  0  0  0  0
    0.0726   -0.6368   -3.3168 Cl  0  0  0  0  0
    2.6096    2.2324    0.1148 C   0  0  0  0  0
    3.4554    2.2762    1.3875 C   0  0  0  0  0
    4.4582    3.4372    1.3168 C   0  0  0  0  0
    3.8338    4.7532    0.8872 C   0  0  0  0  0
    2.5356    4.7832    0.3136 C   0  0  0  0  0
    1.7496    3.5201    0.0374 C   0  0  0  0  0
    1.9541    6.0125   -0.0241 C   0  0  0  0  0
    2.6504    7.2024    0.1653 C   0  0  0  0  0
    3.9409    7.1913    0.6933 C   0  0  0  0  0
    4.5452    5.9716    1.0568 C   0  0  0  0  0
    5.7966    5.9941    1.5721 O   0  0  0  0  0
    4.5911    8.3648    0.8521 O   0  0  0  0  0
    1.3706   -3.1826    3.3520 Cl  0  0  0  0  0
    1.3383    0.8070    2.0834 H   0  0  0  0  0
    0.4324   -0.2714    1.0500 H   0  0  0  0  0
    0.0052    1.4754    1.0515 H   0  0  0  0  0
    1.9010    1.1585   -2.1251 H   0  0  0  0  0
    0.2915    1.5399   -1.4091 H   0  0  0  0  0
   -0.0478   -0.9286   -0.9770 H   0  0  0  0  0
    1.6163   -1.2505   -1.6085 H   0  0  0  0  0
    3.3431    2.2451   -0.7252 H   0  0  0  0  0
    4.0217    1.3302    1.5308 H   0  0  0  0  0
    2.7936    2.4327    2.2666 H   0  0  0  0  0
    5.2814    3.2069    0.6064 H   0  0  0  0  0
    4.8844    3.5218    2.3397 H   0  0  0  0  0
    0.9061    3.5082    0.7570 H   0  0  0  0  0
    1.3341    3.5766   -0.9911 H   0  0  0  0  0
    0.9600    6.0438   -0.4531 H   0  0  0  0  0
    2.1875    8.1417   -0.1109 H   0  0  0  0  0
    6.2868    5.2022    1.8271 H   0  0  0  0  0
    5.4857    8.4188    1.2155 H   0  0  0  0  0
    2.6043   -2.6497    3.6451 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 13  2  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 16 35  1  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL544038

>  <PubChem CID>
13897503

>  <Formula>
C13H19Cl2NO2

>  <Molecular Weight>
292.200000

>  <IUPAC Name>
6-[2-chloroethyl(methyl)amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(CCCl)C1CCC2=C(C1)C=CC(=C2O)O.Cl

>  <Isomeric SMILES>
CN(CCCl)C1CCC2=C(C1)C=CC(=C2O)O.Cl

>  <InChI Std. ID>
InChI=1S/C13H18ClNO2.ClH/c1-15(7-6-14)10-3-4-11-9(8-10)2-5-12(16)13(11)17;/h2,5,10,16-17H,3-4,6-8H2,1H3;1H

>  <InChI Key>
FXSSEVXOBNDHJP-UHFFFAOYSA-N

