
 CHEMBL139057

 75 79  0  0  0  0  0  0  0  0999 V2000
    0.2151   -0.5252    0.7926 C   0  0  0  0  0
    1.3147   -0.3217   -0.1376 N   0  0  0  0  0
    2.2813   -1.4264   -0.2977 C   0  0  0  0  0
    1.7222   -2.8166   -0.7856 C   0  0  0  0  0
    0.8195   -2.7705   -2.0157 C   0  0  0  0  0
    0.9208   -1.8306   -3.0296 C   0  0  0  0  0
    0.0264   -1.7826   -4.0803 C   0  0  0  0  0
   -0.9976   -2.6928   -4.2137 C   0  0  0  0  0
   -1.1075   -3.6861   -3.2417 C   0  0  0  0  0
   -0.2100   -3.7240   -2.1574 C   0  0  0  0  0
    0.2790   -0.7548   -4.9384 O   0  0  0  0  0
    1.3872   -0.1175   -4.2733 C   0  0  0  0  0
    1.8737   -0.8688   -3.1511 O   0  0  0  0  0
    2.7366   -3.9146   -0.9058 N   0  0  0  0  0
    3.2578   -4.3006    0.4170 C   0  0  0  0  0
    4.3687   -5.3513    0.3429 C   0  0  0  0  0
    5.5460   -4.8409   -0.5131 C   0  0  0  0  0
    4.9230   -4.6321   -1.9095 C   0  0  0  0  0
    3.8051   -3.5851   -1.8674 C   0  0  0  0  0
    6.1768   -3.6176    0.0622 N   0  0  0  0  0
    7.1692   -2.9947   -0.8321 C   0  0  0  0  0
    7.6738   -1.6629   -0.2689 C   0  0  0  0  0
    8.2586   -1.8290    1.1248 C   0  0  0  0  0
    7.2686   -2.5525    2.0239 C   0  0  0  0  0
    6.7788   -3.8558    1.3870 C   0  0  0  0  0
    1.7449    0.9496   -0.5336 C   0  0  0  0  0
    2.7993    1.1296   -1.1550 O   0  0  0  0  0
    0.9086    2.1687   -0.1693 C   0  0  0  0  0
    1.3338    2.7771    1.1508 C   0  0  0  0  0
    2.6410    3.2813    1.2765 C   0  0  0  0  0
    3.0845    3.8313    2.4769 C   0  0  0  0  0
    2.2215    3.8957    3.5643 C   0  0  0  0  0
    0.9174    3.4062    3.4546 C   0  0  0  0  0
    0.4686    2.8367    2.2571 C   0  0  0  0  0
   -0.7984    2.3532    2.0692 O   0  0  0  0  0
   -1.4917    1.9263    3.2353 C   0  0  0  0  0
   -0.6200    0.1379    0.5684 H   0  0  0  0  0
    0.5747   -0.3357    1.8075 H   0  0  0  0  0
   -0.1652   -1.5458    0.7278 H   0  0  0  0  0
    2.7450   -1.5401    0.6891 H   0  0  0  0  0
    3.0843   -1.1020   -0.9617 H   0  0  0  0  0
    1.0459   -3.1422    0.0173 H   0  0  0  0  0
   -1.6855   -2.6413   -5.0497 H   0  0  0  0  0
   -1.8919   -4.4345   -3.3187 H   0  0  0  0  0
   -0.3190   -4.5121   -1.4139 H   0  0  0  0  0
    2.2028    0.0127   -4.9924 H   0  0  0  0  0
    1.0672    0.8723   -3.9236 H   0  0  0  0  0
    2.4373   -4.7230    1.0103 H   0  0  0  0  0
    3.6353   -3.4364    0.9724 H   0  0  0  0  0
    4.6855   -5.6349    1.3511 H   0  0  0  0  0
    3.9666   -6.2740   -0.0982 H   0  0  0  0  0
    6.3024   -5.6330   -0.5876 H   0  0  0  0  0
    5.6771   -4.3513   -2.6519 H   0  0  0  0  0
    4.5101   -5.5843   -2.2708 H   0  0  0  0  0
    4.2630   -2.6166   -1.6504 H   0  0  0  0  0
    3.3806   -3.5192   -2.8755 H   0  0  0  0  0
    6.7327   -2.7592   -1.8067 H   0  0  0  0  0
    8.0130   -3.6743   -1.0060 H   0  0  0  0  0
    8.4306   -1.2403   -0.9394 H   0  0  0  0  0
    6.8439   -0.9447   -0.2337 H   0  0  0  0  0
    9.1911   -2.4030    1.0667 H   0  0  0  0  0
    8.5073   -0.8497    1.5487 H   0  0  0  0  0
    7.7365   -2.7663    2.9917 H   0  0  0  0  0
    6.4096   -1.8985    2.2235 H   0  0  0  0  0
    7.6079   -4.5708    1.3111 H   0  0  0  0  0
    6.0496   -4.2771    2.0843 H   0  0  0  0  0
   -0.1591    1.9495   -0.2267 H   0  0  0  0  0
    1.0661    2.9186   -0.9572 H   0  0  0  0  0
    3.3284    3.2355    0.4317 H   0  0  0  0  0
    4.1002    4.2093    2.5578 H   0  0  0  0  0
    2.5605    4.3345    4.4991 H   0  0  0  0  0
    0.2678    3.4989    4.3178 H   0  0  0  0  0
   -2.4008    1.4122    2.9095 H   0  0  0  0  0
   -1.7952    2.7782    3.8505 H   0  0  0  0  0
   -0.8930    1.2122    3.8113 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2 26  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4 14  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6 13  1  0  0  0
  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 18 54  1  0  0  0
 19 55  1  0  0  0
 19 56  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 59  1  0  0  0
 22 60  1  0  0  0
 23 24  1  0  0  0
 23 61  1  0  0  0
 23 62  1  0  0  0
 24 25  1  0  0  0
 24 63  1  0  0  0
 24 64  1  0  0  0
 25 65  1  0  0  0
 25 66  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 67  1  0  0  0
 28 68  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 69  1  0  0  0
 31 32  2  0  0  0
 31 70  1  0  0  0
 32 33  1  0  0  0
 32 71  1  0  0  0
 33 34  2  0  0  0
 33 72  1  0  0  0
 34 35  1  0  0  0
 35 36  1  0  0  0
 36 73  1  0  0  0
 36 74  1  0  0  0
 36 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL139057

>  <PubChem CID>
44358710

>  <Formula>
C29H39N3O4

>  <Molecular Weight>
493.648000

>  <IUPAC Name>
N-[2-(1,3-benzodioxol-4-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-2-(2-methoxyphenyl)-N-methylacetamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(CC(C1=C2C(=CC=C1)OCO2)N3CCC(CC3)N4CCCCC4)C(=O)CC5=CC=CC=C5OC

>  <Isomeric SMILES>
CN(CC(C1=C2C(=CC=C1)OCO2)N3CCC(CC3)N4CCCCC4)C(=O)CC5=CC=CC=C5OC

>  <InChI Std. ID>
InChI=1S/C29H39N3O4/c1-30(28(33)19-22-9-4-5-11-26(22)34-2)20-25(24-10-8-12-27-29(24)36-21-35-27)32-17-13-23(14-18-32)31-15-6-3-7-16-31/h4-5,8-12,23,25H,3,6-7,13-21H2,1-2H3

>  <InChI Key>
APNBVGOWKCRABK-UHFFFAOYSA-N

