
 CHEMBL95251

 53 54  0  0  0  0  0  0  0  0999 V2000
    4.0389    2.1781   -2.5326 C   0  0  0  0  0
    4.9393    3.2961   -2.8081 N   0  0  0  0  0
    4.1858    4.4171   -3.3788 C   0  0  0  0  0
    5.6633    3.7479   -1.5977 C   0  0  0  0  0
    6.5868    2.7076   -0.8713 C   0  0  0  0  0
    7.5144    1.9528   -1.8365 C   0  0  0  0  0
    8.1644    2.5853   -2.9037 C   0  0  0  0  0
    9.0473    1.8762   -3.7235 C   0  0  0  0  0
    9.3055    0.5232   -3.4962 C   0  0  0  0  0
    8.6583   -0.1213   -2.4447 C   0  0  0  0  0
    7.7616    0.5836   -1.6331 C   0  0  0  0  0
   10.2044   -0.0435   -4.3561 O   0  0  0  0  0
   10.4069   -1.4465   -4.2385 C   0  0  0  0  0
    7.3885    3.3734    0.3557 C   0  0  0  0  0
    6.3726    4.0531    1.3133 C   0  0  0  0  0
    6.8219    4.6946    2.6312 C   0  0  0  0  0
    8.0085    5.6516    2.5509 C   0  0  0  0  0
    9.3273    5.0745    3.0610 C   0  0  0  0  0
    9.9236    3.9108    2.2721 C   0  0  0  0  0
    9.0936    2.6317    2.3097 C   0  0  0  0  0
    8.2727    2.3059    1.0570 C   0  0  0  0  0
    8.2246    4.4031   -0.1844 O   0  0  0  0  0
    4.5996    1.2770   -2.2659 H   0  0  0  0  0
    3.4595    1.9193   -3.4267 H   0  0  0  0  0
    3.3349    2.4037   -1.7242 H   0  0  0  0  0
    3.7028    4.1207   -4.3168 H   0  0  0  0  0
    4.8544    5.2502   -3.6229 H   0  0  0  0  0
    3.4124    4.7856   -2.6945 H   0  0  0  0  0
    4.9130    4.1111   -0.8857 H   0  0  0  0  0
    6.2765    4.6157   -1.8732 H   0  0  0  0  0
    5.9133    1.9579   -0.4307 H   0  0  0  0  0
    7.9869    3.6363   -3.1212 H   0  0  0  0  0
    9.5361    2.3842   -4.5507 H   0  0  0  0  0
    8.8327   -1.1679   -2.2213 H   0  0  0  0  0
    7.2743    0.0543   -0.8172 H   0  0  0  0  0
   11.1030   -1.7511   -5.0259 H   0  0  0  0  0
    9.4715   -1.9952   -4.3909 H   0  0  0  0  0
   10.8622   -1.7000   -3.2757 H   0  0  0  0  0
    5.5796    3.3338    1.5564 H   0  0  0  0  0
    5.8946    4.8771    0.7692 H   0  0  0  0  0
    5.9608    5.2790    2.9873 H   0  0  0  0  0
    6.9609    3.9393    3.4088 H   0  0  0  0  0
    8.1262    6.0751    1.5492 H   0  0  0  0  0
    7.7790    6.5103    3.1968 H   0  0  0  0  0
   10.0664    5.8862    3.0677 H   0  0  0  0  0
    9.2057    4.7731    4.1094 H   0  0  0  0  0
   10.1695    4.2113    1.2499 H   0  0  0  0  0
   10.8910    3.6852    2.7418 H   0  0  0  0  0
    9.7964    1.7943    2.4320 H   0  0  0  0  0
    8.4733    2.5794    3.2084 H   0  0  0  0  0
    9.0214    1.9599    0.3335 H   0  0  0  0  0
    7.6465    1.4383    1.3030 H   0  0  0  0  0
    8.8982    3.9723   -0.7415 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 21  1  0  0  0
 14 15  1  0  0  0
 14 22  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL95251

>  <PubChem CID>
13520339

>  <Formula>
C19H31NO2

>  <Molecular Weight>
305.462000

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

>  <XlogP>
4.000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCCCC2)O

>  <Isomeric SMILES>
CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCCCC2)O

>  <InChI Std. ID>
InChI=1S/C19H31NO2/c1-20(2)15-18(16-9-11-17(22-3)12-10-16)19(21)13-7-5-4-6-8-14-19/h9-12,18,21H,4-8,13-15H2,1-3H3

>  <InChI Key>
AVKJVFWDPNCBFB-UHFFFAOYSA-N

