
 CHEMBL2092872

 44 44  0  0  0  0  0  0  0  0999 V2000
    1.3337    2.1318    1.0422 C   0  0  0  0  0
    2.8287    2.3319    0.8067 C   0  0  0  0  0
    3.4219    1.1583    0.0097 C   0  0  0  0  0
    4.8925    1.2664   -0.1604 N   0  0  0  0  0
    5.4844    0.0154   -0.6909 C   0  0  0  0  0
    5.1533   -0.1970   -2.1806 C   0  0  0  0  0
    5.6388    1.0013   -3.0008 C   0  0  0  0  0
    5.0218    2.3004   -2.4512 C   0  0  0  0  0
    5.3588    2.4348   -0.9474 C   0  0  0  0  0
    5.4973    3.5155   -3.2285 C   0  0  0  0  0
    4.5652    4.3223   -3.9031 C   0  0  0  0  0
    4.9807    5.4555   -4.6229 C   0  0  0  0  0
    6.3549    5.7869   -4.6688 C   0  0  0  0  0
    7.2823    4.9777   -3.9941 C   0  0  0  0  0
    6.8602    3.8556   -3.2815 C   0  0  0  0  0
    6.8394    6.9941   -5.4288 C   0  0  0  0  0
    3.9530    6.2994   -5.3315 C   0  0  0  0  0
    1.2003   -0.9206   -3.1137 Cl  0  0  0  0  0
    0.9287    2.9923    1.6156 H   0  0  0  0  0
    1.1530    1.2018    1.6218 H   0  0  0  0  0
    0.7963    2.0675    0.0717 H   0  0  0  0  0
    3.3428    2.4109    1.7888 H   0  0  0  0  0
    2.9494    3.2858    0.2558 H   0  0  0  0  0
    2.8999    1.0756   -0.9637 H   0  0  0  0  0
    3.2010    0.2325    0.5864 H   0  0  0  0  0
    5.1394   -0.8608   -0.1001 H   0  0  0  0  0
    6.5899    0.0611   -0.5727 H   0  0  0  0  0
    4.0593   -0.3214   -2.3132 H   0  0  0  0  0
    5.6429   -1.1241   -2.5478 H   0  0  0  0  0
    6.7477    1.0465   -2.9347 H   0  0  0  0  0
    5.3595    0.8624   -4.0678 H   0  0  0  0  0
    3.9188    2.2276   -2.5566 H   0  0  0  0  0
    6.4603    2.5186   -0.8205 H   0  0  0  0  0
    4.9468    3.3791   -0.5431 H   0  0  0  0  0
    3.5124    4.0690   -3.8663 H   0  0  0  0  0
    8.3382    5.2179   -4.0189 H   0  0  0  0  0
    7.5982    3.2521   -2.7698 H   0  0  0  0  0
    7.9425    7.1070   -5.3611 H   0  0  0  0  0
    6.3755    7.9129   -5.0136 H   0  0  0  0  0
    6.5704    6.8981   -6.5013 H   0  0  0  0  0
    2.9254    5.9009   -5.1930 H   0  0  0  0  0
    4.1675    6.3206   -6.4204 H   0  0  0  0  0
    3.9742    7.3349   -4.9321 H   0  0  0  0  0
    0.9877    0.2352   -2.3996 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  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 32  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 37  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2092872

>  <PubChem CID>
70689209

>  <Formula>
C16H26ClN

>  <Molecular Weight>
267.841000

>  <IUPAC Name>
(3R)-3-(3,4-dimethylphenyl)-1-propylpiperidine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CCCN1CCCC(C1)C2=CC(=C(C=C2)C)C.Cl

>  <Isomeric SMILES>
CCCN1CCC[C@@H](C1)C2=CC(=C(C=C2)C)C.Cl

>  <InChI Std. ID>
InChI=1S/C16H25N.ClH/c1-4-9-17-10-5-6-16(12-17)15-8-7-13(2)14(3)11-15;/h7-8,11,16H,4-6,9-10,12H2,1-3H3;1H/t16-;/m0./s1

>  <InChI Key>
FYCADJCOSUMNIA-NTISSMGPSA-N

