
 D0V8NS

 60 63  0  0  0  0  0  0  0  0999 V2000
    1.2587    6.7350   -4.7625 C   0  0  0  0  0
    1.6332    5.2778   -5.0817 C   0  0  0  0  0
    3.0268    5.2205   -5.7097 C   0  0  0  0  0
    3.2412    5.7234   -7.0108 C   0  0  0  0  0
    4.4936    5.6494   -7.6254 C   0  0  0  0  0
    5.5656    5.0780   -6.9527 C   0  0  0  0  0
    5.3874    4.5982   -5.6580 C   0  0  0  0  0
    4.1320    4.6778   -5.0316 C   0  0  0  0  0
    4.0293    4.2041   -3.6265 C   0  0  0  0  0
    4.9895    3.6311   -3.1155 O   0  0  0  0  0
    2.7730    4.5555   -2.8586 C   0  0  0  0  0
    1.5622    4.4787   -3.7687 C   0  0  0  0  0
    0.5404    3.8698   -3.4430 O   0  0  0  0  0
    2.6361    3.6511   -1.6162 C   0  0  0  0  0
    1.6139    4.1375   -0.5755 C   0  0  0  0  0
    1.8189    5.5282   -0.1384 N   0  0  0  0  0
    3.0624    5.6834    0.6604 C   0  0  0  0  0
    3.2641    7.1241    1.1911 C   0  0  0  0  0
    2.0817    7.5680    1.9646 N   0  0  0  0  0
    0.8280    7.4158    1.2048 C   0  0  0  0  0
    0.6758    5.9596    0.7088 C   0  0  0  0  0
    2.3182    8.8001    2.6148 C   0  0  0  0  0
    1.7701   10.0081    2.1489 C   0  0  0  0  0
    2.0453   11.2264    2.7769 C   0  0  0  0  0
    2.8788   11.2650    3.8879 C   0  0  0  0  0
    3.4279   10.0839    4.3833 C   0  0  0  0  0
    3.1408    8.8559    3.7701 C   0  0  0  0  0
    3.6533    7.6628    4.2299 O   0  0  0  0  0
    3.8745    7.5864    5.6327 C   0  0  0  0  0
    0.5818    4.6800   -6.0453 C   0  0  0  0  0
    2.0071    7.2130   -4.1198 H   0  0  0  0  0
    0.2970    6.7910   -4.2392 H   0  0  0  0  0
    1.1761    7.3410   -5.6722 H   0  0  0  0  0
    2.4296    6.1830   -7.5723 H   0  0  0  0  0
    4.6290    6.0367   -8.6328 H   0  0  0  0  0
    6.5410    5.0139   -7.4285 H   0  0  0  0  0
    6.2387    4.1683   -5.1319 H   0  0  0  0  0
    2.8904    5.5974   -2.5387 H   0  0  0  0  0
    3.6065    3.5412   -1.1170 H   0  0  0  0  0
    2.3548    2.6368   -1.9300 H   0  0  0  0  0
    1.6361    3.4552    0.2848 H   0  0  0  0  0
    0.6108    4.0441   -1.0061 H   0  0  0  0  0
    3.9346    5.4397    0.0442 H   0  0  0  0  0
    3.0543    4.9895    1.5117 H   0  0  0  0  0
    4.1752    7.1341    1.7999 H   0  0  0  0  0
    3.4274    7.8026    0.3427 H   0  0  0  0  0
   -0.0299    7.6586    1.8437 H   0  0  0  0  0
    0.8115    8.0811    0.3326 H   0  0  0  0  0
    0.5710    5.2920    1.5752 H   0  0  0  0  0
   -0.2528    5.8955    0.1290 H   0  0  0  0  0
    1.1378   10.0302    1.2675 H   0  0  0  0  0
    1.6173   12.1451    2.3846 H   0  0  0  0  0
    3.1058   12.2138    4.3663 H   0  0  0  0  0
    4.0891   10.1444    5.2410 H   0  0  0  0  0
    3.9522    6.5286    5.9022 H   0  0  0  0  0
    3.0433    8.0141    6.2047 H   0  0  0  0  0
    4.8210    8.0678    5.8981 H   0  0  0  0  0
    0.8207    3.6374   -6.2886 H   0  0  0  0  0
    0.5106    5.2331   -6.9875 H   0  0  0  0  0
   -0.4214    4.6913   -5.6025 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
M  END

>  <Chemical Name>
D0V8NS

>  <PubChem CID>
122211

>  <Formula>
C25H30N2O3

>  <Molecular Weight>
406.526000

>  <IUPAC Name>
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,4-dimethylnaphthalene-1,3-dione

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(C2=CC=CC=C2C(=O)C(C1=O)CCN3CCN(CC3)C4=CC=CC=C4OC)C

>  <Isomeric SMILES>
CC1(C2=CC=CC=C2C(=O)C(C1=O)CCN3CCN(CC3)C4=CC=CC=C4OC)C

>  <InChI Std. ID>
InChI=1S/C25H30N2O3/c1-25(2)20-9-5-4-8-18(20)23(28)19(24(25)29)12-13-26-14-16-27(17-15-26)21-10-6-7-11-22(21)30-3/h4-11,19H,12-17H2,1-3H3

>  <InChI Key>
OSEADGVOKYGIER-UHFFFAOYSA-N

