
 CHEMBL99503

 47 48  0  0  0  0  0  0  0  0999 V2000
    3.0587   -0.9276    0.1523 C   0  0  0  0  0
    2.8346   -0.2795   -1.1388 N   0  0  0  0  0
    1.4679   -0.5536   -1.5959 C   0  0  0  0  0
    3.0579    1.1838   -1.0925 C   0  0  0  0  0
    4.5034    1.6575   -0.7329 C   0  0  0  0  0
    5.5824    1.0030   -1.5944 C   0  0  0  0  0
    5.5634    1.0614   -2.9939 C   0  0  0  0  0
    6.5968    0.4921   -3.7482 C   0  0  0  0  0
    7.6492   -0.1855   -3.1226 C   0  0  0  0  0
    7.6672   -0.2636   -1.7291 C   0  0  0  0  0
    6.6454    0.3243   -0.9750 C   0  0  0  0  0
    8.6587   -0.6806   -3.9064 O   0  0  0  0  0
    9.1614   -1.9505   -3.5051 C   0  0  0  0  0
    6.5150    0.6651   -5.6389 Br  0  0  0  0  0
    4.6005    3.2320   -0.6443 C   0  0  0  0  0
    4.1158    3.9781   -1.9069 C   0  0  0  0  0
    4.2319    5.5005   -1.7810 C   0  0  0  0  0
    5.6469    5.9287   -1.4143 C   0  0  0  0  0
    6.1283    5.2303   -0.1480 C   0  0  0  0  0
    6.0262    3.7079   -0.2730 C   0  0  0  0  0
    3.7206    3.6457    0.4247 O   0  0  0  0  0
    4.1041   -0.8472    0.4640 H   0  0  0  0  0
    2.8518   -2.0023    0.0819 H   0  0  0  0  0
    2.4258   -0.5079    0.9419 H   0  0  0  0  0
    1.3036   -1.6323   -1.7003 H   0  0  0  0  0
    1.2934   -0.1145   -2.5853 H   0  0  0  0  0
    0.7149   -0.1553   -0.9048 H   0  0  0  0  0
    2.3482    1.6362   -0.3873 H   0  0  0  0  0
    2.8067    1.5772   -2.0842 H   0  0  0  0  0
    4.6681    1.3106    0.2983 H   0  0  0  0  0
    4.7419    1.5506   -3.5099 H   0  0  0  0  0
    8.4812   -0.7517   -1.2030 H   0  0  0  0  0
    6.6922    0.2504    0.1098 H   0  0  0  0  0
    9.7875   -2.3307   -4.3181 H   0  0  0  0  0
    8.3502   -2.6682   -3.3414 H   0  0  0  0  0
    9.7941   -1.8644   -2.6171 H   0  0  0  0  0
    3.0622    3.7548   -2.1073 H   0  0  0  0  0
    4.6946    3.6697   -2.7823 H   0  0  0  0  0
    3.9423    5.9669   -2.7300 H   0  0  0  0  0
    3.5282    5.8662   -1.0236 H   0  0  0  0  0
    6.3260    5.6936   -2.2432 H   0  0  0  0  0
    5.6791    7.0151   -1.2739 H   0  0  0  0  0
    7.1687    5.5115    0.0512 H   0  0  0  0  0
    5.5383    5.5755    0.7095 H   0  0  0  0  0
    6.7481    3.3815   -1.0306 H   0  0  0  0  0
    6.3323    3.2665    0.6833 H   0  0  0  0  0
    4.1190    3.3703    1.2684 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
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  5 15  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
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  9 12  1  0  0  0
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 11 33  1  0  0  0
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 15 21  1  0  0  0
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 21 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL99503

>  <PubChem CID>
13520327

>  <Formula>
C17H26BrNO2

>  <Molecular Weight>
356.304000

>  <IUPAC Name>
1-[1-(3-bromo-4-methoxyphenyl)-2-(dimethylamino)ethyl]cyclohexan-1-ol

>  <XlogP>
3.600

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(C)CC(C1=CC(=C(C=C1)OC)Br)C2(CCCCC2)O

>  <Isomeric SMILES>
CN(C)CC(C1=CC(=C(C=C1)OC)Br)C2(CCCCC2)O

>  <InChI Std. ID>
InChI=1S/C17H26BrNO2/c1-19(2)12-14(17(20)9-5-4-6-10-17)13-7-8-16(21-3)15(18)11-13/h7-8,11,14,20H,4-6,9-10,12H2,1-3H3

>  <InChI Key>
CDSKYZNOPRUMAE-UHFFFAOYSA-N

