
 CHEMBL244003

 66 69  0  0  0  0  0  0  0  0999 V2000
    0.4388    1.0862    1.3346 C   0  0  0  0  0
    1.8890    1.2399    1.7188 C   0  0  0  0  0
    2.2171    1.3876    2.8902 O   0  0  0  0  0
    2.7229    1.1877    0.6159 N   0  0  0  0  0
    4.1322    1.2596    0.6027 C   0  0  0  0  0
    4.9181    1.2751    1.7524 C   0  0  0  0  0
    6.3064    1.3585    1.6512 C   0  0  0  0  0
    6.9174    1.4284    0.4000 C   0  0  0  0  0
    6.1549    1.4058   -0.7787 C   0  0  0  0  0
    4.7597    1.3194   -0.6535 C   0  0  0  0  0
    6.8788    1.5377   -2.1147 C   0  0  0  0  0
    6.4466    0.5537   -3.2166 C   0  0  0  0  0
    5.2943    1.0413   -4.0965 C   0  0  0  0  0
    5.4343    2.4141   -4.5881 N   0  0  0  0  0
    5.6642    3.3401   -3.4666 C   0  0  0  0  0
    6.8856    2.9909   -2.6134 C   0  0  0  0  0
    6.4398    2.5969   -5.6482 C   0  0  0  0  0
    6.1528    1.7602   -6.9047 C   0  0  0  0  0
    6.9859    2.1998   -8.1066 C   0  0  0  0  0
    8.4761    2.1221   -7.8440 C   0  0  0  0  0
    9.0891    3.1131   -7.4435 O   0  0  0  0  0
    9.2118    0.8385   -8.0474 C   0  0  0  0  0
   10.6080    0.8476   -7.9132 C   0  0  0  0  0
   11.3477   -0.3204   -8.1146 C   0  0  0  0  0
   10.6997   -1.5069   -8.4542 C   0  0  0  0  0
    9.3050   -1.5360   -8.5347 C   0  0  0  0  0
    8.5640   -0.3637   -8.3524 C   0  0  0  0  0
   11.5029   -2.6104   -8.6339 O   0  0  0  0  0
   11.1223   -3.5588   -9.5559 C   0  0  0  0  0
   11.2946   -4.8932   -9.1870 C   0  0  0  0  0
   10.9328   -5.9120  -10.0689 C   0  0  0  0  0
   10.4090   -5.5957  -11.3227 C   0  0  0  0  0
   10.2694   -4.2617  -11.7059 C   0  0  0  0  0
   10.6435   -3.2413  -10.8305 C   0  0  0  0  0
    0.2659    0.0773    0.9501 H   0  0  0  0  0
    0.1676    1.8260    0.5762 H   0  0  0  0  0
   -0.1924    1.2430    2.2141 H   0  0  0  0  0
    2.2736    1.1316   -0.2892 H   0  0  0  0  0
    4.4825    1.2216    2.7448 H   0  0  0  0  0
    6.9115    1.3765    2.5541 H   0  0  0  0  0
    8.0019    1.5102    0.3549 H   0  0  0  0  0
    4.1382    1.3280   -1.5396 H   0  0  0  0  0
    7.9267    1.2770   -1.9026 H   0  0  0  0  0
    6.1929   -0.4225   -2.7855 H   0  0  0  0  0
    7.3119    0.3791   -3.8709 H   0  0  0  0  0
    5.1498    0.3377   -4.9235 H   0  0  0  0  0
    4.3507    0.9763   -3.5472 H   0  0  0  0  0
    5.7656    4.3661   -3.8424 H   0  0  0  0  0
    4.7676    3.3575   -2.8353 H   0  0  0  0  0
    7.7932    3.1499   -3.2099 H   0  0  0  0  0
    6.9569    3.6939   -1.7740 H   0  0  0  0  0
    7.4466    2.3647   -5.2840 H   0  0  0  0  0
    6.4394    3.6542   -5.9431 H   0  0  0  0  0
    5.0926    1.8442   -7.1730 H   0  0  0  0  0
    6.3507    0.7038   -6.6948 H   0  0  0  0  0
    6.7486    3.2385   -8.3691 H   0  0  0  0  0
    6.7301    1.6131   -8.9951 H   0  0  0  0  0
   11.1303    1.7680   -7.6560 H   0  0  0  0  0
   12.4300   -0.2999   -8.0128 H   0  0  0  0  0
    8.7806   -2.4647   -8.7465 H   0  0  0  0  0
    7.4850   -0.4275   -8.4490 H   0  0  0  0  0
   11.7047   -5.1388   -8.2112 H   0  0  0  0  0
   11.0599   -6.9517   -9.7785 H   0  0  0  0  0
   10.1193   -6.3901  -12.0060 H   0  0  0  0  0
    9.8738   -4.0164  -12.6880 H   0  0  0  0  0
   10.5518   -2.2062  -11.1474 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 42  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 18 55  1  0  0  0
 19 20  1  0  0  0
 19 56  1  0  0  0
 19 57  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 24 25  2  0  0  0
 24 59  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 60  1  0  0  0
 27 61  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 62  1  0  0  0
 31 32  2  0  0  0
 31 63  1  0  0  0
 32 33  1  0  0  0
 32 64  1  0  0  0
 33 34  2  0  0  0
 33 65  1  0  0  0
 34 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL244003

>  <PubChem CID>
16756404

>  <Formula>
C29H32N2O3

>  <Molecular Weight>
456.586000

>  <IUPAC Name>
N-[3-[1-[4-oxo-4-(4-phenoxyphenyl)butyl]piperidin-4-yl]phenyl]acetamide

>  <XlogP>
4.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=O)NC1=CC=CC(=C1)C2CCN(CC2)CCCC(=O)C3=CC=C(C=C3)OC4=CC=CC=C4

>  <Isomeric SMILES>
CC(=O)NC1=CC=CC(=C1)C2CCN(CC2)CCCC(=O)C3=CC=C(C=C3)OC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C29H32N2O3/c1-22(32)30-26-8-5-7-25(21-26)23-16-19-31(20-17-23)18-6-11-29(33)24-12-14-28(15-13-24)34-27-9-3-2-4-10-27/h2-5,7-10,12-15,21,23H,6,11,16-20H2,1H3,(H,30,32)

>  <InChI Key>
HKIBDKKNDIBQNU-UHFFFAOYSA-N

