
 MLS001033014

 35 36  0  0  0  0  0  0  0  0999 V2000
    0.3231    0.5165    0.7082 C   0  0  0  0  0
    1.6849   -0.1640    0.8829 C   0  0  0  0  0
    1.5830   -1.6825    0.7014 C   0  0  0  0  0
    1.3913   -2.0590   -0.7628 C   0  0  0  0  0
    2.4453   -1.3968   -1.6499 C   0  0  0  0  0
    2.4751    0.0699   -1.4880 N   0  0  0  0  0
    2.7406    0.4190   -0.0766 C   0  0  0  0  0
    3.5193    0.6207   -2.3804 C   0  0  0  0  0
    3.5669    2.1447   -2.3583 C   0  0  0  0  0
    4.3696    2.7560   -1.6510 O   0  0  0  0  0
    2.6688    2.9190   -3.2592 C   0  0  0  0  0
    1.4400    2.4185   -3.7010 C   0  0  0  0  0
    0.6396    3.1866   -4.5566 C   0  0  0  0  0
    1.0660    4.4537   -4.9749 C   0  0  0  0  0
    2.2895    4.9553   -4.5275 C   0  0  0  0  0
    3.0848    4.1944   -3.6681 C   0  0  0  0  0
    0.1322    5.4441   -6.0384 Cl  0  0  0  0  0
   -0.8691    2.5091   -5.0621 Cl  0  0  0  0  0
    0.4022    1.5894    0.9123 H   0  0  0  0  0
   -0.4078    0.0986    1.4086 H   0  0  0  0  0
   -0.0756    0.3989   -0.3036 H   0  0  0  0  0
    2.0152    0.0321    1.9117 H   0  0  0  0  0
    0.7657   -2.0926    1.3054 H   0  0  0  0  0
    2.5077   -2.1465    1.0684 H   0  0  0  0  0
    1.4548   -3.1479   -0.8707 H   0  0  0  0  0
    0.3889   -1.7691   -1.0982 H   0  0  0  0  0
    3.4294   -1.8304   -1.4248 H   0  0  0  0  0
    2.2138   -1.6462   -2.6931 H   0  0  0  0  0
    3.7342    0.0596    0.2233 H   0  0  0  0  0
    2.7408    1.5073    0.0523 H   0  0  0  0  0
    3.3445    0.3066   -3.4172 H   0  0  0  0  0
    4.5173    0.2484   -2.1118 H   0  0  0  0  0
    1.0851    1.4457   -3.3717 H   0  0  0  0  0
    2.6321    5.9396   -4.8418 H   0  0  0  0  0
    4.0366    4.5978   -3.3226 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  7  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 35  1  0  0  0
M  END

>  <Chemical Name>
MLS001033014

>  <PubChem CID>
5218417

>  <Formula>
C14H17Cl2NO

>  <Molecular Weight>
286.196000

>  <IUPAC Name>
1-(3,4-dichlorophenyl)-2-(3-methylpiperidin-1-yl)ethanone

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1CCCN(C1)CC(=O)C2=CC(=C(C=C2)Cl)Cl

>  <Isomeric SMILES>
CC1CCCN(C1)CC(=O)C2=CC(=C(C=C2)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C14H17Cl2NO/c1-10-3-2-6-17(8-10)9-14(18)11-4-5-12(15)13(16)7-11/h4-5,7,10H,2-3,6,8-9H2,1H3

>  <InChI Key>
APIRRWANGJCETR-UHFFFAOYSA-N

