
 Rec 15/3079

 68 71  0  0  0  0  0  0  0  0999 V2000
    0.7681   -6.2548    0.8839 C   0  0  0  0  0
    1.9640   -5.5298    0.6314 O   0  0  0  0  0
    2.9119   -5.5628    1.6298 C   0  0  0  0  0
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    4.8724   -5.5357    3.6241 C   0  0  0  0  0
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    3.7856   -3.4595    0.6897 N   0  0  0  0  0
    4.4698   -3.9611   -0.5276 C   0  0  0  0  0
    4.5111   -2.8925   -1.6439 C   0  0  0  0  0
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    4.2295   -1.1160   -0.0913 C   0  0  0  0  0
    4.1730   -2.0970    1.1089 C   0  0  0  0  0
    6.4855   -1.6418   -0.8447 C   0  0  0  0  0
    7.4651   -2.0341   -1.9760 C   0  0  0  0  0
    8.8755   -2.0797   -1.5191 N   0  0  0  0  0
    9.7036   -0.9807   -1.8770 C   0  0  0  0  0
    9.9049   -0.7468   -3.2490 C   0  0  0  0  0
   10.7657    0.2650   -3.6899 C   0  0  0  0  0
   11.4365    1.0690   -2.7711 C   0  0  0  0  0
   11.2314    0.8820   -1.4066 C   0  0  0  0  0
   10.3593   -0.1280   -0.9693 C   0  0  0  0  0
   10.1152   -0.2064    0.4626 N   0  0  0  0  0
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    8.9401   -0.1957    0.8491 O   0  0  0  0  0
    9.2702   -3.1778   -0.7443 C   0  0  0  0  0
    8.4466   -4.0242   -0.3860 O   0  0  0  0  0
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   11.6247   -6.2393   -0.2550 C   0  0  0  0  0
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   11.4597   -4.1227   -1.6219 C   0  0  0  0  0
   -0.0057   -5.8700    0.2117 H   0  0  0  0  0
    0.4090   -6.1186    1.9101 H   0  0  0  0  0
    0.9113   -7.3160    0.6571 H   0  0  0  0  0
    2.3722   -7.4928    2.4731 H   0  0  0  0  0
    4.0840   -7.4422    4.2263 H   0  0  0  0  0
    5.6447   -5.5222    4.3895 H   0  0  0  0  0
    5.5303   -3.6980    2.7887 H   0  0  0  0  0
    3.9409   -4.8333   -0.9304 H   0  0  0  0  0
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    5.0542   -3.2846   -2.5099 H   0  0  0  0  0
    3.4865   -2.7303   -2.0071 H   0  0  0  0  0
    4.5870   -0.1379    0.2543 H   0  0  0  0  0
    3.2077   -0.9422   -0.4550 H   0  0  0  0  0
    5.1497   -2.0755    1.6006 H   0  0  0  0  0
    3.4360   -1.7222    1.8301 H   0  0  0  0  0
    6.6369   -2.3090    0.0097 H   0  0  0  0  0
    6.7764   -0.6414   -0.5016 H   0  0  0  0  0
    7.3535   -1.3289   -2.8070 H   0  0  0  0  0
    7.2246   -3.0302   -2.3632 H   0  0  0  0  0
    9.4227   -1.3789   -3.9920 H   0  0  0  0  0
   10.9191    0.4146   -4.7567 H   0  0  0  0  0
   12.1120    1.8482   -3.1212 H   0  0  0  0  0
   11.7412    1.5279   -0.6940 H   0  0  0  0  0
   11.2573   -2.4239   -0.3790 H   0  0  0  0  0
   10.3352   -3.6527    1.6549 H   0  0  0  0  0
   12.0242   -3.8619    1.2208 H   0  0  0  0  0
   11.1507   -6.0139    1.8332 H   0  0  0  0  0
    9.7683   -5.8579    0.7638 H   0  0  0  0  0
   12.6971   -6.1024   -0.0702 H   0  0  0  0  0
   11.4388   -7.3195   -0.2692 H   0  0  0  0  0
   11.8669   -6.0946   -2.3877 H   0  0  0  0  0
   10.2091   -5.8702   -1.8389 H   0  0  0  0  0
   12.5381   -3.9238   -1.5624 H   0  0  0  0  0
   11.1239   -3.7262   -2.5870 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
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  4  5  1  0  0  0
  4 38  1  0  0  0
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  6  7  1  0  0  0
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  7 41  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
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 10 43  1  0  0  0
 11 12  1  0  0  0
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 19 20  1  0  0  0
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 21 22  1  0  0  0
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 24 26  1  0  0  0
 24 25  2  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 34  1  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
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 32 33  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
 33 34  1  0  0  0
 33 65  1  0  0  0
 33 66  1  0  0  0
 34 67  1  0  0  0
 34 68  1  0  0  0
M  CHG  2  24   1  26  -1
M  END

>  <Chemical Name>
Rec 15/3079

>  <PubChem CID>
9847377

>  <Formula>
C26H34N4O4

>  <Molecular Weight>
466.582000

>  <IUPAC Name>
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-(2-nitrophenyl)cyclohexanecarboxamide

>  <XlogP>
4.800

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCN(C3=CC=CC=C3[N+](=O)[O-])C(=O)C4CCCCC4

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCN(C3=CC=CC=C3[N+](=O)[O-])C(=O)C4CCCCC4

>  <InChI Std. ID>
InChI=1S/C26H34N4O4/c1-34-25-14-8-7-13-24(25)28-18-15-27(16-19-28)17-20-29(26(31)21-9-3-2-4-10-21)22-11-5-6-12-23(22)30(32)33/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3

>  <InChI Key>
HVMKWKIPLGPYAR-UHFFFAOYSA-N

