
 CHEMBL294705

 63 66  0  0  0  0  0  0  0  0999 V2000
    0.9714    0.4978    0.0649 C   0  0  0  0  0
    2.4373    0.1259   -0.2220 C   0  0  0  0  0
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    3.1030    1.1895   -1.0364 N   0  0  0  0  0
    4.5834    1.0802   -0.9752 C   0  0  0  0  0
    5.1886    1.3589    0.4209 C   0  0  0  0  0
    6.6471    1.1987    0.4447 N   0  0  0  0  0
    7.4202    2.3187    0.1674 C   0  0  0  0  0
    6.9414    3.4128   -0.1322 O   0  0  0  0  0
    8.9167    2.1629    0.3067 C   0  0  0  0  0
    9.4167    0.7648   -0.0614 C   0  0  0  0  0
   10.9376    0.6584    0.2310 C   0  0  0  0  0
   11.6001    0.2585   -1.0825 C   0  0  0  0  0
   10.6652    0.8004   -2.1463 C   0  0  0  0  0
    9.2898    0.4851   -1.5771 C   0  0  0  0  0
    8.6309   -0.2396    0.7770 C   0  0  0  0  0
    7.1332   -0.0940    0.6268 C   0  0  0  0  0
    6.4020   -1.0804    0.7262 O   0  0  0  0  0
    3.1637    2.1791   -3.3714 C   0  0  0  0  0
    1.8409   -2.6281   -2.7166 C   0  0  0  0  0
    0.7480   -3.3236   -2.1522 C   0  0  0  0  0
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    3.7334   -2.8016   -4.3295 N   0  0  0  0  0
    3.6094   -2.3621   -5.4819 O   0  0  0  0  0
    4.7936   -2.8582   -3.6905 O   0  0  0  0  0
    0.8981    1.5197    0.4540 H   0  0  0  0  0
    0.5554   -0.1711    0.8268 H   0  0  0  0  0
    0.3300    0.4200   -0.8179 H   0  0  0  0  0
    2.8960    0.0886    0.7702 H   0  0  0  0  0
    1.9565   -1.9837   -0.1935 H   0  0  0  0  0
    3.5795   -1.6524   -0.7880 H   0  0  0  0  0
    3.7572   -0.5102   -3.2437 H   0  0  0  0  0
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    1.5059    1.3565   -2.3850 H   0  0  0  0  0
    5.0302    1.8245   -1.6432 H   0  0  0  0  0
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    4.7801    0.6812    1.1755 H   0  0  0  0  0
    4.9263    2.3756    0.7369 H   0  0  0  0  0
    9.3952    2.9167   -0.3307 H   0  0  0  0  0
    9.1675    2.4055    1.3473 H   0  0  0  0  0
   11.1731   -0.0681    1.0165 H   0  0  0  0  0
   11.3444    1.6235    0.5583 H   0  0  0  0  0
   12.6137    0.6602   -1.1731 H   0  0  0  0  0
   11.6609   -0.8340   -1.1525 H   0  0  0  0  0
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    8.5109    1.0759   -2.0689 H   0  0  0  0  0
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    3.1295    3.1708   -2.9076 H   0  0  0  0  0
    2.5804    2.2315   -4.2980 H   0  0  0  0  0
    0.1308   -2.8279   -1.4034 H   0  0  0  0  0
   -0.4481   -5.1177   -2.0581 H   0  0  0  0  0
    0.8691   -6.3049   -3.7968 H   0  0  0  0  0
    2.7965   -5.1656   -4.8577 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 22  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 20  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
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 20 21  2  0  0  0
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 27 28  2  0  0  0
 27 63  1  0  0  0
 28 29  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
M  CHG  2  29   1  31  -1
M  END

>  <Chemical Name>
CHEMBL294705

>  <PubChem CID>
11418949

>  <Formula>
C23H32N4O4

>  <Molecular Weight>
428.533000

>  <IUPAC Name>
8-[2-[2,6-dimethyl-4-(2-nitrophenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CN(CC(N1CCN2C(=O)CC3(CCCC3)CC2=O)C)C4=CC=CC=C4[N+](=O)[O-]

>  <Isomeric SMILES>
CC1CN(CC(N1CCN2C(=O)CC3(CCCC3)CC2=O)C)C4=CC=CC=C4[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C23H32N4O4/c1-17-15-24(19-7-3-4-8-20(19)27(30)31)16-18(2)25(17)11-12-26-21(28)13-23(14-22(26)29)9-5-6-10-23/h3-4,7-8,17-18H,5-6,9-16H2,1-2H3

>  <InChI Key>
BFZPCLNPQUOCAP-UHFFFAOYSA-N

