
 CHEMBL3924230

 63 65  0  0  0  0  0  0  0  0999 V2000
    2.5374   -1.7020   -0.5858 C   0  0  0  0  0
    1.8458   -0.5273    0.1211 C   0  0  0  0  0
    0.3634   -0.5095   -0.2967 C   0  0  0  0  0
    1.9101   -0.7136    1.6464 C   0  0  0  0  0
    2.4464    0.7535   -0.2824 N   0  0  0  0  0
    3.7436    1.1408   -0.0097 C   0  0  0  0  0
    4.5707    0.4304    0.5484 O   0  0  0  0  0
    4.0548    2.5509   -0.4915 C   0  0  0  0  0
    4.4187    2.5536   -1.9773 C   0  0  0  0  0
    4.7702    3.9705   -2.4443 C   0  0  0  0  0
    5.8009    4.6470   -1.6413 N   0  0  0  0  0
    5.4846    4.5869   -0.2053 C   0  0  0  0  0
    5.1872    3.1827    0.3167 C   0  0  0  0  0
    7.1498    4.1458   -1.9634 C   0  0  0  0  0
    8.2875    4.9466   -1.3543 C   0  0  0  0  0
    9.4478    4.2735   -0.9319 C   0  0  0  0  0
   10.5327    4.9669   -0.3904 C   0  0  0  0  0
   10.4511    6.3589   -0.2689 C   0  0  0  0  0
    9.3133    7.0443   -0.6997 C   0  0  0  0  0
    8.2437    6.3433   -1.2541 C   0  0  0  0  0
   11.7297    4.3486    0.0303 N   0  0  0  0  0
   12.0367    2.9966   -0.0145 C   0  0  0  0  0
   11.2996    2.0936   -0.3947 O   0  0  0  0  0
   13.4680    2.6978    0.4038 C   0  0  0  0  0
   14.4726    2.6000   -0.7332 C   0  0  0  0  0
   15.8275    2.2971   -0.4662 C   0  0  0  0  0
   16.7544    2.2017   -1.5191 C   0  0  0  0  0
   16.3447    2.4080   -2.8375 C   0  0  0  0  0
   15.0144    2.7058   -3.1132 C   0  0  0  0  0
   14.0883    2.7987   -2.0734 C   0  0  0  0  0
   18.4255    1.8336   -1.2607 Cl  0  0  0  0  0
   16.3442    2.0477    1.1750 Cl  0  0  0  0  0
    3.5879   -1.7946   -0.2925 H   0  0  0  0  0
    2.5121   -1.5746   -1.6741 H   0  0  0  0  0
    2.0454   -2.6518   -0.3468 H   0  0  0  0  0
    0.2589   -0.3733   -1.3794 H   0  0  0  0  0
   -0.1720    0.3162    0.1873 H   0  0  0  0  0
   -0.1421   -1.4426   -0.0239 H   0  0  0  0  0
    2.9395   -0.8058    2.0067 H   0  0  0  0  0
    1.3766   -1.6192    1.9571 H   0  0  0  0  0
    1.4574    0.1388    2.1661 H   0  0  0  0  0
    1.8482    1.4174   -0.7564 H   0  0  0  0  0
    3.1530    3.1615   -0.3435 H   0  0  0  0  0
    3.5821    2.1710   -2.5744 H   0  0  0  0  0
    5.2605    1.8737   -2.1620 H   0  0  0  0  0
    5.0615    3.9479   -3.5019 H   0  0  0  0  0
    3.8602    4.5835   -2.4105 H   0  0  0  0  0
    6.2760    5.0396    0.4017 H   0  0  0  0  0
    4.6034    5.2192   -0.0320 H   0  0  0  0  0
    6.0912    2.5624    0.2772 H   0  0  0  0  0
    4.8997    3.2401    1.3737 H   0  0  0  0  0
    7.3031    4.1929   -3.0500 H   0  0  0  0  0
    7.2472    3.0916   -1.6778 H   0  0  0  0  0
    9.4747    3.1939   -1.0424 H   0  0  0  0  0
   11.2706    6.9325    0.1559 H   0  0  0  0  0
    9.2597    8.1258   -0.6050 H   0  0  0  0  0
    7.3631    6.8859   -1.5923 H   0  0  0  0  0
   12.4477    4.9731    0.3756 H   0  0  0  0  0
   13.4380    1.7438    0.9456 H   0  0  0  0  0
   13.7965    3.4671    1.1132 H   0  0  0  0  0
   17.0574    2.3334   -3.6552 H   0  0  0  0  0
   14.6918    2.8594   -4.1411 H   0  0  0  0  0
   13.0550    3.0181   -2.3412 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 50  1  0  0  0
 13 51  1  0  0  0
 14 15  1  0  0  0
 14 52  1  0  0  0
 14 53  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 54  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 55  1  0  0  0
 19 20  2  0  0  0
 19 56  1  0  0  0
 20 57  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 59  1  0  0  0
 24 60  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 32  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 61  1  0  0  0
 29 30  2  0  0  0
 29 62  1  0  0  0
 30 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3924230

>  <PubChem CID>
72704838

>  <Formula>
C25H31Cl2N3O2

>  <Molecular Weight>
476.442000

>  <IUPAC Name>
N-tert-butyl-1-[[3-[[2-(2,3-dichlorophenyl)acetyl]amino]phenyl]methyl]piperidine-4-carboxamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)(C)NC(=O)C1CCN(CC1)CC2=CC(=CC=C2)NC(=O)CC3=C(C(=CC=C3)Cl)Cl

>  <Isomeric SMILES>
CC(C)(C)NC(=O)C1CCN(CC1)CC2=CC(=CC=C2)NC(=O)CC3=C(C(=CC=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C25H31Cl2N3O2/c1-25(2,3)29-24(32)18-10-12-30(13-11-18)16-17-6-4-8-20(14-17)28-22(31)15-19-7-5-9-21(26)23(19)27/h4-9,14,18H,10-13,15-16H2,1-3H3,(H,28,31)(H,29,32)

>  <InChI Key>
BYGDQRVCBGFQLZ-UHFFFAOYSA-N

