
 CHEMBL1171291

 71 74  0  0  0  0  0  0  0  0999 V2000
    5.1790    0.6066   -4.1573 C   0  0  0  0  0
    4.7278    0.6053   -2.7045 C   0  0  0  0  0
    5.1407    1.8939   -1.9927 C   0  0  0  0  0
    4.7211    1.8841   -0.5226 C   0  0  0  0  0
    4.9618    3.1434    0.1977 N   0  0  0  0  0
    3.9347    4.1013    0.1331 C   0  0  0  0  0
    2.9441    3.9753   -0.5889 O   0  0  0  0  0
    3.9445    5.1197    1.2920 C   0  0  0  0  0
    5.2840    5.5122    1.6918 N   0  0  0  0  0
    6.2455    4.5350    1.8121 C   0  0  0  0  0
    7.0635    4.6220    2.7214 O   0  0  0  0  0
    6.3570    3.5884    0.5727 C   0  0  0  0  0
    6.9745    4.4353   -0.5712 C   0  0  0  0  0
    8.4618    4.7227   -0.3509 C   0  0  0  0  0
    9.2691    3.5238   -0.1054 N   0  0  0  0  0
    8.7602    2.7851    1.0536 C   0  0  0  0  0
    7.2810    2.4018    0.9343 C   0  0  0  0  0
    9.4375    2.6593   -1.2817 C   0  0  0  0  0
   10.2477    3.2890   -2.3939 C   0  0  0  0  0
   11.5178    3.8254   -2.1301 C   0  0  0  0  0
   12.3020    4.3298   -3.1659 C   0  0  0  0  0
   11.8322    4.2694   -4.4788 C   0  0  0  0  0
   10.5529    3.7890   -4.7511 C   0  0  0  0  0
    9.7653    3.2912   -3.7120 C   0  0  0  0  0
   12.5939    4.6965   -5.5411 O   0  0  0  0  0
   13.8411    4.1242   -5.6884 C   0  0  0  0  0
   14.8306    4.9325   -6.2492 C   0  0  0  0  0
   16.1199    4.4309   -6.4355 C   0  0  0  0  0
   16.4181    3.1177   -6.0706 C   0  0  0  0  0
   15.4246    2.2996   -5.5344 C   0  0  0  0  0
   14.1331    2.7969   -5.3548 C   0  0  0  0  0
    3.1696    4.4979    2.4710 C   0  0  0  0  0
    2.9533    5.4735    3.6314 C   0  0  0  0  0
    2.1745    4.8229    4.7643 C   0  0  0  0  0
    4.8906   -0.3296   -4.6454 H   0  0  0  0  0
    6.2669    0.7063   -4.2310 H   0  0  0  0  0
    4.7207    1.4333   -4.7094 H   0  0  0  0  0
    5.1695   -0.2582   -2.1934 H   0  0  0  0  0
    3.6391    0.4865   -2.6643 H   0  0  0  0  0
    4.7009    2.7580   -2.5046 H   0  0  0  0  0
    6.2263    1.9921   -2.0685 H   0  0  0  0  0
    5.2001    1.0655    0.0230 H   0  0  0  0  0
    3.6461    1.6680   -0.4688 H   0  0  0  0  0
    3.4482    6.0314    0.9410 H   0  0  0  0  0
    5.3434    6.1922    2.4399 H   0  0  0  0  0
    6.4496    5.3929   -0.6805 H   0  0  0  0  0
    6.8532    3.9382   -1.5363 H   0  0  0  0  0
    8.8514    5.2864   -1.2066 H   0  0  0  0  0
    8.5804    5.4026    0.5025 H   0  0  0  0  0
    9.3550    1.8758    1.2105 H   0  0  0  0  0
    8.9373    3.3808    1.9548 H   0  0  0  0  0
    7.2200    1.6180    0.1725 H   0  0  0  0  0
    6.9504    1.9393    1.8731 H   0  0  0  0  0
    8.4731    2.3184   -1.6711 H   0  0  0  0  0
    9.9826    1.7499   -0.9940 H   0  0  0  0  0
   11.8989    3.8434   -1.1107 H   0  0  0  0  0
   13.2839    4.7406   -2.9490 H   0  0  0  0  0
   10.1836    3.7748   -5.7726 H   0  0  0  0  0
    8.7803    2.8911   -3.9407 H   0  0  0  0  0
   14.5991    5.9554   -6.5332 H   0  0  0  0  0
   16.8917    5.0646   -6.8639 H   0  0  0  0  0
   17.4237    2.7295   -6.2099 H   0  0  0  0  0
   15.6533    1.2738   -5.2571 H   0  0  0  0  0
   13.3676    2.1406   -4.9503 H   0  0  0  0  0
    3.6963    3.6081    2.8405 H   0  0  0  0  0
    2.1914    4.1489    2.1150 H   0  0  0  0  0
    2.4104    6.3573    3.2779 H   0  0  0  0  0
    3.9141    5.8176    4.0287 H   0  0  0  0  0
    1.1885    4.4914    4.4247 H   0  0  0  0  0
    2.0319    5.5351    5.5831 H   0  0  0  0  0
    2.7125    3.9553    5.1602 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
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 12  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 18 55  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 21 22  2  0  0  0
 21 57  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 58  1  0  0  0
 24 59  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 62  1  0  0  0
 30 31  2  0  0  0
 30 63  1  0  0  0
 31 64  1  0  0  0
 32 33  1  0  0  0
 32 65  1  0  0  0
 32 66  1  0  0  0
 33 34  1  0  0  0
 33 67  1  0  0  0
 33 68  1  0  0  0
 34 69  1  0  0  0
 34 70  1  0  0  0
 34 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1171291

>  <PubChem CID>
10228759

>  <Formula>
C28H37N3O3

>  <Molecular Weight>
463.622000

>  <IUPAC Name>
1-butyl-9-[(4-phenoxyphenyl)methyl]-3-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCN1C(=O)C(NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)OC4=CC=CC=C4)CCC

>  <Isomeric SMILES>
CCCCN1C(=O)C(NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)OC4=CC=CC=C4)CCC

>  <InChI Std. ID>
InChI=1S/C28H37N3O3/c1-3-5-18-31-26(32)25(9-4-2)29-27(33)28(31)16-19-30(20-17-28)21-22-12-14-24(15-13-22)34-23-10-7-6-8-11-23/h6-8,10-15,25H,3-5,9,16-21H2,1-2H3,(H,29,33)

>  <InChI Key>
AHUGIKXKNXWOLV-UHFFFAOYSA-N

