
 AC1O5PEJ

 53 55  0  0  0  0  0  0  0  0999 V2000
    5.3842    0.8638    0.3344 C   0  0  0  0  0
    5.0365    2.3229    0.3611 C   0  0  0  0  0
    3.7572    2.9017    0.4132 C   0  0  0  0  0
    3.8916    4.2135    0.4115 O   0  0  0  0  0
    5.1629    4.5168    0.3611 C   0  0  0  0  0
    5.9204    3.3839    0.3255 C   0  0  0  0  0
    7.3123    3.4459    0.2596 C   0  0  0  0  0
    7.9203    4.7169    0.2274 C   0  0  0  0  0
    7.1239    5.9009    0.2655 C   0  0  0  0  0
    5.7230    5.7877    0.3348 C   0  0  0  0  0
    7.6688    7.1457    0.2322 O   0  0  0  0  0
    9.0165    7.4210    0.1334 C   0  0  0  0  0
    2.4492    2.1551    0.4341 C   0  0  0  0  0
    2.5138    0.9347    0.4149 O   0  0  0  0  0
    1.1974    2.7552    0.4475 N   0  0  0  0  0
    0.9577    4.1949    0.4757 C   0  0  0  0  0
    0.1956    4.5719   -0.7963 C   0  0  0  0  0
   -1.0737    3.8137   -0.9198 N   0  0  0  0  0
   -0.8191    2.3538   -0.8717 C   0  0  0  0  0
   -0.0154    1.9402    0.3797 C   0  0  0  0  0
   -2.1338    4.2349    0.0277 C   0  0  0  0  0
   -2.3949    5.7209   -0.0511 C   0  0  0  0  0
   -2.2134    6.5324    1.0822 C   0  0  0  0  0
   -2.4255    7.9112    1.0011 C   0  0  0  0  0
   -2.8197    8.4892   -0.2081 C   0  0  0  0  0
   -3.0053    7.6884   -1.3392 C   0  0  0  0  0
   -2.7952    6.3077   -1.2631 C   0  0  0  0  0
   -1.4947   -2.2138    2.7857 Cl  0  0  0  0  0
    6.4810    0.7111    0.2868 H   0  0  0  0  0
    4.9275    0.3874   -0.5579 H   0  0  0  0  0
    5.0031    0.3726    1.2537 H   0  0  0  0  0
    7.9159    2.5492    0.2288 H   0  0  0  0  0
    8.9984    4.7751    0.1726 H   0  0  0  0  0
    5.0932    6.6683    0.3627 H   0  0  0  0  0
    9.1598    8.5212    0.1285 H   0  0  0  0  0
    9.4234    7.0085   -0.8144 H   0  0  0  0  0
    9.5618    6.9980    1.0035 H   0  0  0  0  0
    1.8334    4.8352    0.5346 H   0  0  0  0  0
    0.3579    4.4499    1.3747 H   0  0  0  0  0
    0.0190    5.6669   -0.8239 H   0  0  0  0  0
    0.8400    4.3430   -1.6741 H   0  0  0  0  0
   -1.7733    1.7848   -0.9222 H   0  0  0  0  0
   -0.2267    2.0715   -1.7703 H   0  0  0  0  0
   -0.6180    2.1089    1.2963 H   0  0  0  0  0
    0.1839    0.8488    0.3292 H   0  0  0  0  0
   -1.8698    3.9530    1.0673 H   0  0  0  0  0
   -3.0799    3.7083   -0.2242 H   0  0  0  0  0
   -1.8999    6.0984    2.0238 H   0  0  0  0  0
   -2.2795    8.5323    1.8758 H   0  0  0  0  0
   -2.9789    9.5582   -0.2694 H   0  0  0  0  0
   -3.3078    8.1389   -2.2754 H   0  0  0  0  0
   -2.9337    5.6964   -2.1465 H   0  0  0  0  0
   -0.4074   -2.4638    3.5905 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  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 52  1  0  0  0
 28 53  1  0  0  0
M  END

>  <Chemical Name>
AC1O5PEJ

>  <PubChem CID>
6461581

>  <Formula>
C22H25ClN2O3

>  <Molecular Weight>
400.903000

>  <IUPAC Name>
(4-benzylpiperazin-1-yl)-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(OC2=C1C=CC(=C2)OC)C(=O)N3CCN(CC3)CC4=CC=CC=C4.Cl

>  <Isomeric SMILES>
CC1=C(OC2=C1C=CC(=C2)OC)C(=O)N3CCN(CC3)CC4=CC=CC=C4.Cl

>  <InChI Std. ID>
InChI=1S/C22H24N2O3.ClH/c1-16-19-9-8-18(26-2)14-20(19)27-21(16)22(25)24-12-10-23(11-13-24)15-17-6-4-3-5-7-17;/h3-9,14H,10-13,15H2,1-2H3;1H

>  <InChI Key>
HWGJRUVMANGETB-UHFFFAOYSA-N

