
 CHEMBL161130

 64 68  0  0  0  0  0  0  0  0999 V2000
    1.4046   -1.6311   -1.8940 C   0  0  0  0  0
    2.8269   -1.0621   -2.0069 C   0  0  0  0  0
    3.1206   -0.5650   -3.4363 C   0  0  0  0  0
    2.4366    0.7614   -3.7585 C   0  0  0  0  0
    2.6840    1.7915   -2.6628 C   0  0  0  0  0
    2.3519    1.2210   -1.2847 C   0  0  0  0  0
    3.0654   -0.0272   -0.9702 N   0  0  0  0  0
    4.5197    0.1596   -0.7485 C   0  0  0  0  0
    4.8870    1.0854    0.4247 C   0  0  0  0  0
    6.3612    1.2417    0.5853 C   0  0  0  0  0
    7.1641    2.3308    0.8608 C   0  0  0  0  0
    8.4978    1.8479    0.9204 C   0  0  0  0  0
    8.4172    0.4872    0.6686 C   0  0  0  0  0
    7.1240    0.1173    0.4663 O   0  0  0  0  0
    9.5140   -0.3629    0.6416 C   0  0  0  0  0
   10.7610    0.2188    0.9176 C   0  0  0  0  0
   10.9227    1.5957    1.1849 C   0  0  0  0  0
    9.7657    2.4111    1.1667 C   0  0  0  0  0
   12.2601    2.1718    1.4854 C   0  0  0  0  0
   12.4090    3.2666    2.3587 C   0  0  0  0  0
   13.6638    3.8271    2.6283 C   0  0  0  0  0
   14.8118    3.2981    2.0363 C   0  0  0  0  0
   14.6993    2.1738    1.2172 C   0  0  0  0  0
   13.4375    1.6394    0.9252 C   0  0  0  0  0
   16.1286    3.9049    2.3670 C   0  0  0  0  0
   16.3008    4.3057    3.5158 O   0  0  0  0  0
   17.1175    3.9867    1.3851 N   0  0  0  0  0
   16.8511    4.1397   -0.0524 C   0  0  0  0  0
   17.0465    5.6030   -0.4762 C   0  0  0  0  0
   18.3477    6.0865   -0.1063 O   0  0  0  0  0
   18.5448    5.9851    1.3168 C   0  0  0  0  0
   18.4232    4.5276    1.7727 C   0  0  0  0  0
    1.2103   -1.9929   -0.8782 H   0  0  0  0  0
    1.2828   -2.4823   -2.5733 H   0  0  0  0  0
    0.6314   -0.8996   -2.1464 H   0  0  0  0  0
    3.4895   -1.9159   -1.8094 H   0  0  0  0  0
    2.8133   -1.3200   -4.1699 H   0  0  0  0  0
    4.2035   -0.4426   -3.5634 H   0  0  0  0  0
    2.8015    1.1447   -4.7180 H   0  0  0  0  0
    1.3579    0.6027   -3.8724 H   0  0  0  0  0
    3.7285    2.1236   -2.6939 H   0  0  0  0  0
    2.0694    2.6794   -2.8501 H   0  0  0  0  0
    2.5264    1.9808   -0.5166 H   0  0  0  0  0
    1.2717    1.0376   -1.2277 H   0  0  0  0  0
    5.0188    0.5157   -1.6577 H   0  0  0  0  0
    4.9516   -0.8267   -0.5297 H   0  0  0  0  0
    4.4633    0.6956    1.3575 H   0  0  0  0  0
    4.4685    2.0854    0.2696 H   0  0  0  0  0
    6.8269    3.3459    1.0151 H   0  0  0  0  0
    9.4042   -1.4210    0.4389 H   0  0  0  0  0
   11.6212   -0.4483    0.9392 H   0  0  0  0  0
    9.8312    3.4802    1.3451 H   0  0  0  0  0
   11.5456    3.6946    2.8643 H   0  0  0  0  0
   13.7410    4.6700    3.3125 H   0  0  0  0  0
   15.5856    1.7044    0.7980 H   0  0  0  0  0
   13.3925    0.7921    0.2441 H   0  0  0  0  0
   15.8436    3.8292   -0.3283 H   0  0  0  0  0
   17.5714    3.4991   -0.5743 H   0  0  0  0  0
   16.9558    5.6895   -1.5635 H   0  0  0  0  0
   16.2859    6.2486   -0.0218 H   0  0  0  0  0
   19.5451    6.3675    1.5405 H   0  0  0  0  0
   17.8136    6.6263    1.8229 H   0  0  0  0  0
   19.1796    3.9150    1.2685 H   0  0  0  0  0
   18.5848    4.4459    2.8519 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  7  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
  9 48  1  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 12 13  2  0  0  0
 12 18  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 15 16  2  0  0  0
 15 50  1  0  0  0
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 17 19  1  0  0  0
 18 52  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 21 22  2  0  0  0
 21 54  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 55  1  0  0  0
 24 56  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 32  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL161130

>  <PubChem CID>
11743550

>  <Formula>
C27H32N2O3

>  <Molecular Weight>
432.564000

>  <IUPAC Name>
[4-[2-[2-(2-methylpiperidin-1-yl)ethyl]-1-benzofuran-5-yl]phenyl]-morpholin-4-ylmethanone

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CCCCN1CCC2=CC3=C(O2)C=CC(=C3)C4=CC=C(C=C4)C(=O)N5CCOCC5

>  <Isomeric SMILES>
CC1CCCCN1CCC2=CC3=C(O2)C=CC(=C3)C4=CC=C(C=C4)C(=O)N5CCOCC5

>  <InChI Std. ID>
InChI=1S/C27H32N2O3/c1-20-4-2-3-12-28(20)13-11-25-19-24-18-23(9-10-26(24)32-25)21-5-7-22(8-6-21)27(30)29-14-16-31-17-15-29/h5-10,18-20H,2-4,11-17H2,1H3

>  <InChI Key>
AWAROEZGWJEDHM-UHFFFAOYSA-N

