
 CHEMBL1788303

 44 44  0  0  0  0  0  0  0  0999 V2000
    1.2855    2.3809    0.8887 C   0  0  0  0  0
    2.7958    2.4877    0.6962 C   0  0  0  0  0
    3.3466    1.2581   -0.0452 C   0  0  0  0  0
    4.8261    1.2794   -0.1668 N   0  0  0  0  0
    5.3656   -0.0162   -0.6438 C   0  0  0  0  0
    5.0804   -0.2489   -2.1399 C   0  0  0  0  0
    5.6611    0.8999   -2.9695 C   0  0  0  0  0
    5.0910    2.2414   -2.4754 C   0  0  0  0  0
    5.3834    2.3990   -0.9652 C   0  0  0  0  0
    5.6471    3.4132   -3.2656 C   0  0  0  0  0
    4.7741    4.2404   -3.9924 C   0  0  0  0  0
    5.2612    5.3366   -4.7231 C   0  0  0  0  0
    6.6490    5.6102   -4.7274 C   0  0  0  0  0
    7.5175    4.7801   -4.0012 C   0  0  0  0  0
    7.0241    3.6935   -3.2780 C   0  0  0  0  0
    7.2093    6.7780   -5.4962 C   0  0  0  0  0
    4.2948    6.2035   -5.4884 C   0  0  0  0  0
    1.2258   -1.6979   -2.3467 Cl  0  0  0  0  0
    0.9140    3.2810    1.4227 H   0  0  0  0  0
    1.0333    1.4816    1.4894 H   0  0  0  0  0
    0.7756    2.3174   -0.0966 H   0  0  0  0  0
    3.2828    2.5692    1.6919 H   0  0  0  0  0
    2.9872    3.4158    0.1217 H   0  0  0  0  0
    3.0555    0.3646    0.5512 H   0  0  0  0  0
    2.8519    1.1718   -1.0335 H   0  0  0  0  0
    4.9493   -0.8563   -0.0461 H   0  0  0  0  0
    6.4665   -0.0287   -0.4832 H   0  0  0  0  0
    5.5319   -1.2107   -2.4650 H   0  0  0  0  0
    3.9867   -0.3167   -2.3130 H   0  0  0  0  0
    6.7678    0.8910   -2.8614 H   0  0  0  0  0
    5.4151    0.7473   -4.0428 H   0  0  0  0  0
    3.9900    2.2182   -2.6175 H   0  0  0  0  0
    6.4831    2.4269   -0.8014 H   0  0  0  0  0
    5.0110    3.3749   -0.5999 H   0  0  0  0  0
    3.7104    4.0324   -3.9875 H   0  0  0  0  0
    8.5832    4.9758   -3.9937 H   0  0  0  0  0
    7.7173    3.0729   -2.7261 H   0  0  0  0  0
    8.3129    6.8483   -5.3912 H   0  0  0  0  0
    6.7691    7.7245   -5.1186 H   0  0  0  0  0
    6.9741    6.6677   -6.5753 H   0  0  0  0  0
    3.2475    5.8501   -5.3775 H   0  0  0  0  0
    4.5478    6.1885   -6.5690 H   0  0  0  0  0
    4.3444    7.2467   -5.1128 H   0  0  0  0  0
    0.8493   -0.4691   -2.8367 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>
CHEMBL1788303

>  <PubChem CID>
54586821

>  <Formula>
C16H26ClN

>  <Molecular Weight>
267.841000

>  <IUPAC Name>
(3S)-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-;/m1./s1

>  <InChI Key>
FYCADJCOSUMNIA-PKLMIRHRSA-N

