
 CHEMBL27254

 56 58  0  0  0  0  0  0  0  0999 V2000
    7.3626    3.3686   -0.8257 C   0  0  0  0  0
    6.4592    2.2740   -0.8827 O   0  0  0  0  0
    5.2027    2.4316   -0.3539 C   0  0  0  0  0
    4.7759    3.6314    0.2409 C   0  0  0  0  0
    3.5050    3.7427    0.8067 C   0  0  0  0  0
    2.6420    2.6575    0.7852 C   0  0  0  0  0
    3.0527    1.4632    0.1939 C   0  0  0  0  0
    4.3294    1.3151   -0.3894 C   0  0  0  0  0
    4.6113    0.0524   -0.9535 N   0  0  0  0  0
    4.8844   -0.9804    0.0708 C   0  0  0  0  0
    4.9729   -2.3902   -0.5755 C   0  0  0  0  0
    5.8963   -2.5106   -1.7371 N   0  0  0  0  0
    5.5182   -1.4439   -2.7009 C   0  0  0  0  0
    5.5213   -0.0136   -2.1109 C   0  0  0  0  0
    7.2959   -2.4257   -1.2800 C   0  0  0  0  0
    8.3233   -2.6108   -2.4042 C   0  0  0  0  0
    9.7539   -2.5449   -1.8557 C   0  0  0  0  0
   10.8043   -2.7297   -2.9493 C   0  0  0  0  0
   10.7520   -1.6831   -3.9513 N   0  0  0  0  0
   11.3894   -0.4749   -3.7790 C   0  0  0  0  0
   12.0719   -0.1983   -2.7988 O   0  0  0  0  0
   11.2428    0.5111   -4.8832 C   0  0  0  0  0
   12.3066    1.3850   -5.1410 C   0  0  0  0  0
   12.2123    2.3247   -6.1708 C   0  0  0  0  0
   11.0474    2.3981   -6.9342 C   0  0  0  0  0
    9.9744    1.5443   -6.6719 C   0  0  0  0  0
   10.0696    0.6015   -5.6433 C   0  0  0  0  0
   10.9036    3.7958   -8.4659 I   0  0  0  0  0
    8.3005    3.0505   -1.2914 H   0  0  0  0  0
    7.5842    3.6451    0.2101 H   0  0  0  0  0
    6.9845    4.2238   -1.3954 H   0  0  0  0  0
    5.4171    4.5052    0.2861 H   0  0  0  0  0
    3.1931    4.6783    1.2634 H   0  0  0  0  0
    1.6493    2.7356    1.2190 H   0  0  0  0  0
    2.3565    0.6276    0.1645 H   0  0  0  0  0
    4.0838   -1.0106    0.8201 H   0  0  0  0  0
    5.8175   -0.7478    0.5987 H   0  0  0  0  0
    5.2373   -3.1286    0.1915 H   0  0  0  0  0
    3.9694   -2.6744   -0.9207 H   0  0  0  0  0
    6.1542   -1.4800   -3.5911 H   0  0  0  0  0
    4.5078   -1.6683   -3.0697 H   0  0  0  0  0
    6.5516    0.2305   -1.8380 H   0  0  0  0  0
    5.1919    0.6863   -2.8879 H   0  0  0  0  0
    7.4638   -3.2267   -0.5479 H   0  0  0  0  0
    7.5011   -1.4840   -0.7589 H   0  0  0  0  0
    8.2041   -1.8267   -3.1583 H   0  0  0  0  0
    8.1609   -3.5747   -2.9016 H   0  0  0  0  0
    9.8906   -3.3278   -1.1003 H   0  0  0  0  0
    9.9076   -1.5821   -1.3533 H   0  0  0  0  0
   10.6588   -3.6842   -3.4663 H   0  0  0  0  0
   11.8037   -2.7381   -2.5002 H   0  0  0  0  0
   10.2814   -1.8862   -4.8223 H   0  0  0  0  0
   13.2137    1.3310   -4.5413 H   0  0  0  0  0
   13.0515    2.9896   -6.3606 H   0  0  0  0  0
    9.0569    1.6078   -7.2526 H   0  0  0  0  0
    9.2133   -0.0325   -5.4306 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  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 53  1  0  0  0
 24 25  2  0  0  0
 24 54  1  0  0  0
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 26 27  2  0  0  0
 26 55  1  0  0  0
 27 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL27254

>  <PubChem CID>
10368423

>  <Formula>
C22H28IN3O2

>  <Molecular Weight>
493.389000

>  <IUPAC Name>
4-iodo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C3=CC=C(C=C3)I

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C3=CC=C(C=C3)I

>  <InChI Std. ID>
InChI=1S/C22H28IN3O2/c1-28-21-7-3-2-6-20(21)26-16-14-25(15-17-26)13-5-4-12-24-22(27)18-8-10-19(23)11-9-18/h2-3,6-11H,4-5,12-17H2,1H3,(H,24,27)

>  <InChI Key>
PZTFOAIQGVVNAX-UHFFFAOYSA-N

