
 CHEMBL309992

 56 59  0  0  0  0  0  0  0  0999 V2000
    0.4944    0.3324   -0.3264 C   0  0  0  0  0
    1.9604    0.1511    0.0760 C   0  0  0  0  0
    2.1946   -0.7443    1.2120 N   0  0  0  0  0
    1.6464   -2.0650    0.9083 C   0  0  0  0  0
    0.1453   -2.0984    0.6554 C   0  0  0  0  0
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   -1.6680    0.0999    1.7626 O   0  0  0  0  0
   -2.7709   -0.6893   -0.0677 N   0  0  0  0  0
   -2.5118   -1.2289   -1.3488 C   0  0  0  0  0
   -1.0638   -1.3463   -1.4263 N   0  0  0  0  0
   -0.4726   -1.8068   -2.5872 C   0  0  0  0  0
    0.9104   -1.9638   -2.7275 C   0  0  0  0  0
    1.5111   -2.3972   -3.9192 C   0  0  0  0  0
    0.7309   -2.7032   -5.0233 C   0  0  0  0  0
   -0.6461   -2.5830   -4.9251 C   0  0  0  0  0
   -1.2299   -2.1451   -3.7273 C   0  0  0  0  0
    1.7566   -0.1454    2.4809 C   0  0  0  0  0
    1.9783   -0.9987    3.7316 C   0  0  0  0  0
    3.4333   -1.3989    3.9487 C   0  0  0  0  0
    3.4833   -2.1601    5.1593 O   0  0  0  0  0
    4.6926   -2.6750    5.5301 C   0  0  0  0  0
    5.9087   -2.4658    4.8760 C   0  0  0  0  0
    7.0815   -3.0488    5.3688 C   0  0  0  0  0
    7.0260   -3.8461    6.5183 C   0  0  0  0  0
    5.8141   -4.0652    7.1796 C   0  0  0  0  0
    4.6530   -3.4725    6.6801 C   0  0  0  0  0
    8.2520   -4.4548    7.0355 N   0  0  0  0  0
    8.1353   -5.4550    7.7584 O   0  0  0  0  0
    9.3301   -3.9324    6.7185 O   0  0  0  0  0
    0.4632    0.6895   -1.3638 H   0  0  0  0  0
    0.1069    1.1751    0.2620 H   0  0  0  0  0
    2.5339   -0.2198   -0.7813 H   0  0  0  0  0
    2.4021    1.1360    0.2781 H   0  0  0  0  0
    1.8950   -2.7807    1.7005 H   0  0  0  0  0
    2.1724   -2.4665    0.0341 H   0  0  0  0  0
   -0.1015   -3.0472    0.1616 H   0  0  0  0  0
   -0.3426   -2.1610    1.6379 H   0  0  0  0  0
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   -3.0134   -2.1996   -1.4176 H   0  0  0  0  0
   -2.9144   -0.5312   -2.0902 H   0  0  0  0  0
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    0.6996    0.1284    2.4479 H   0  0  0  0  0
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    1.3442   -1.8933    3.7131 H   0  0  0  0  0
    1.6360   -0.4316    4.6076 H   0  0  0  0  0
    4.0524   -0.4994    4.0468 H   0  0  0  0  0
    3.7886   -2.0106    3.1120 H   0  0  0  0  0
    5.9780   -1.8522    3.9826 H   0  0  0  0  0
    8.0211   -2.8757    4.8485 H   0  0  0  0  0
    5.7580   -4.6806    8.0746 H   0  0  0  0  0
    3.7042   -3.6324    7.1889 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
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 21 22  1  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
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 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 55  1  0  0  0
 27 56  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
M  CHG  2  28   1  30  -1
M  END

>  <Chemical Name>
CHEMBL309992

>  <PubChem CID>
14968322

>  <Formula>
C22H26N4O4

>  <Molecular Weight>
410.474000

>  <IUPAC Name>
8-[3-(4-nitrophenoxy)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

>  <XlogP>
3.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCOC4=CC=C(C=C4)[N+](=O)[O-]

>  <Isomeric SMILES>
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCOC4=CC=C(C=C4)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C22H26N4O4/c27-21-22(25(17-23-21)18-5-2-1-3-6-18)11-14-24(15-12-22)13-4-16-30-20-9-7-19(8-10-20)26(28)29/h1-3,5-10H,4,11-17H2,(H,23,27)

>  <InChI Key>
ADEWDPHDHCJVIC-UHFFFAOYSA-N

