
 CHEMBL97509

 56 58  0  0  0  0  0  0  0  0999 V2000
    0.8009    1.4232    1.3652 C   0  0  0  0  0
    2.3275    1.5109    1.1633 C   0  0  0  0  0
    2.8987    0.1107    0.8442 C   0  0  0  0  0
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    2.3169    1.9659   -1.2941 C   0  0  0  0  0
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    2.1132    3.9169    0.2794 C   0  0  0  0  0
    4.3227    2.8269    0.1208 C   0  0  0  0  0
    5.0348    2.8333    1.3382 C   0  0  0  0  0
    6.4074    3.0899    1.3710 C   0  0  0  0  0
    7.1082    3.3768    0.2119 C   0  0  0  0  0
    6.4260    3.4195   -0.9970 C   0  0  0  0  0
    5.0509    3.1556   -1.0402 C   0  0  0  0  0
    7.1047    3.0722    2.5440 O   0  0  0  0  0
    3.0659   -1.7167   -0.7701 C   0  0  0  0  0
    2.7353   -2.8214    0.2482 C   0  0  0  0  0
    3.2472   -4.2207   -0.1697 C   0  0  0  0  0
    4.7689   -4.2901   -0.3924 C   0  0  0  0  0
    5.5608   -4.1481    0.9049 C   0  0  0  0  0
    5.1368   -5.1964    1.9294 C   0  0  0  0  0
    3.6302   -5.1867    2.1734 C   0  0  0  0  0
    2.8365   -5.2829    0.8689 C   0  0  0  0  0
    0.3979    2.3693    1.7382 H   0  0  0  0  0
    0.5616    0.6622    2.1167 H   0  0  0  0  0
    0.2632    1.1569    0.4521 H   0  0  0  0  0
    2.7085    1.8045    2.1469 H   0  0  0  0  0
    2.5533   -0.5603    1.6388 H   0  0  0  0  0
    3.9940    0.1270    0.9052 H   0  0  0  0  0
    3.9196    0.5658   -1.6813 H   0  0  0  0  0
    2.3992    0.1926   -2.4859 H   0  0  0  0  0
    2.6018    2.6092   -2.1335 H   0  0  0  0  0
    1.2198    1.9478   -1.3338 H   0  0  0  0  0
    1.0274    3.8640    0.1484 H   0  0  0  0  0
    2.4809    4.6574   -0.4414 H   0  0  0  0  0
    2.3119    4.3098    1.2834 H   0  0  0  0  0
    4.5280    2.6496    2.2780 H   0  0  0  0  0
    8.1742    3.5788    0.2522 H   0  0  0  0  0
    6.9603    3.6638   -1.9112 H   0  0  0  0  0
    4.5703    3.2263   -2.0107 H   0  0  0  0  0
    6.4957    2.8452    3.2647 H   0  0  0  0  0
    4.1542   -1.6068   -0.8492 H   0  0  0  0  0
    2.7002   -2.0474   -1.7510 H   0  0  0  0  0
    1.6462   -2.8696    0.3760 H   0  0  0  0  0
    3.1556   -2.5614    1.2237 H   0  0  0  0  0
    2.7576   -4.4765   -1.1191 H   0  0  0  0  0
    5.0997   -3.5379   -1.1147 H   0  0  0  0  0
    5.0113   -5.2612   -0.8448 H   0  0  0  0  0
    6.6306   -4.2571    0.6942 H   0  0  0  0  0
    5.4244   -3.1442    1.3229 H   0  0  0  0  0
    5.4379   -6.1900    1.5737 H   0  0  0  0  0
    5.6655   -5.0252    2.8741 H   0  0  0  0  0
    3.3622   -6.0258    2.8255 H   0  0  0  0  0
    3.3536   -4.2742    2.7133 H   0  0  0  0  0
    2.9968   -6.2788    0.4353 H   0  0  0  0  0
    1.7643   -5.2085    1.0853 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 16  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
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 12 13  1  0  0  0
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 13 14  2  0  0  0
 13 39  1  0  0  0
 14 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
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 23 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL97509

>  <PubChem CID>
9884847

>  <Formula>
C21H33NO

>  <Molecular Weight>
315.501000

>  <IUPAC Name>
3-[(3R,4R)-1-(2-cyclohexylethyl)-3,4-dimethylpiperidin-4-yl]phenol

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1CN(CCC1(C)C2=CC(=CC=C2)O)CCC3CCCCC3

>  <Isomeric SMILES>
C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)CCC3CCCCC3

>  <InChI Std. ID>
InChI=1S/C21H33NO/c1-17-16-22(13-11-18-7-4-3-5-8-18)14-12-21(17,2)19-9-6-10-20(23)15-19/h6,9-10,15,17-18,23H,3-5,7-8,11-14,16H2,1-2H3/t17-,21+/m0/s1

>  <InChI Key>
BJKXRIMJMHAGSP-LAUBAEHRSA-N

