
 CHEMBL295646

 61 64  0  0  0  0  0  0  0  0999 V2000
    4.2863   -0.0105   -4.4175 C   0  0  0  0  0
    4.0237    0.3143   -2.9554 C   0  0  0  0  0
    4.8784    1.4889   -2.4818 C   0  0  0  0  0
    4.6125    1.8193   -1.0115 C   0  0  0  0  0
    5.4038    3.0501   -0.5860 C   0  0  0  0  0
    4.9929    4.1644   -1.0848 N   0  0  0  0  0
    5.8035    5.3473   -0.8493 C   0  0  0  0  0
    6.2887    5.4150    0.5848 C   0  0  0  0  0
    7.2270    6.6347    0.7715 C   0  0  0  0  0
    6.5262    7.5515    1.7657 C   0  0  0  0  0
    5.7115    6.6020    2.6215 C   0  0  0  0  0
    5.1453    5.6209    1.6014 C   0  0  0  0  0
    6.9924    4.0984    0.8937 C   0  0  0  0  0
    7.8924    4.0496    1.7349 O   0  0  0  0  0
    6.4719    2.9546    0.2791 N   0  0  0  0  0
    7.1631    1.6922    0.5910 C   0  0  0  0  0
    8.2737    1.3897   -0.3973 C   0  0  0  0  0
    9.3783    2.2432   -0.4998 C   0  0  0  0  0
   10.3521    2.0407   -1.4770 C   0  0  0  0  0
   10.2772    0.9605   -2.3690 C   0  0  0  0  0
    9.2203    0.0519   -2.1993 C   0  0  0  0  0
    8.2249    0.2682   -1.2343 C   0  0  0  0  0
   11.2760    0.8356   -3.4523 C   0  0  0  0  0
   12.6481    0.9080   -3.1223 C   0  0  0  0  0
   13.6467    0.8592   -4.0992 C   0  0  0  0  0
   13.3023    0.7162   -5.4374 C   0  0  0  0  0
   11.9599    0.6187   -5.7966 C   0  0  0  0  0
   10.9500    0.6909   -4.8196 C   0  0  0  0  0
    9.5646    0.6112   -5.3350 C   0  0  0  0  0
    9.1700   -0.1709   -6.1807 O   0  0  0  0  0
    8.7696    1.5735   -4.8404 O   0  0  0  0  0
    3.6525   -0.8422   -4.7409 H   0  0  0  0  0
    5.3311   -0.2973   -4.5739 H   0  0  0  0  0
    4.0670    0.8510   -5.0567 H   0  0  0  0  0
    4.2341   -0.5715   -2.3453 H   0  0  0  0  0
    2.9614    0.5532   -2.8271 H   0  0  0  0  0
    4.6635    2.3657   -3.1056 H   0  0  0  0  0
    5.9393    1.2624   -2.6292 H   0  0  0  0  0
    4.7956    0.9511   -0.3804 H   0  0  0  0  0
    3.5488    2.0623   -0.8853 H   0  0  0  0  0
    5.2023    6.2327   -1.0892 H   0  0  0  0  0
    6.6444    5.3428   -1.5553 H   0  0  0  0  0
    7.4171    7.1719   -0.1651 H   0  0  0  0  0
    8.2085    6.3495    1.1663 H   0  0  0  0  0
    7.2340    8.1453    2.3510 H   0  0  0  0  0
    5.8631    8.2429    1.2315 H   0  0  0  0  0
    6.3605    6.0817    3.3359 H   0  0  0  0  0
    4.9268    7.1175    3.1819 H   0  0  0  0  0
    4.8228    4.6961    2.0920 H   0  0  0  0  0
    4.2667    6.0676    1.1207 H   0  0  0  0  0
    6.4564    0.8614    0.6241 H   0  0  0  0  0
    7.5989    1.7335    1.5968 H   0  0  0  0  0
    9.4902    3.0968    0.1644 H   0  0  0  0  0
   11.1617    2.7642   -1.5536 H   0  0  0  0  0
    9.1412   -0.8221   -2.8433 H   0  0  0  0  0
    7.4008   -0.4388   -1.1662 H   0  0  0  0  0
   12.9526    1.0111   -2.0810 H   0  0  0  0  0
   14.6921    0.9360   -3.8099 H   0  0  0  0  0
   14.0754    0.6831   -6.2007 H   0  0  0  0  0
   11.6952    0.5070   -6.8465 H   0  0  0  0  0
    7.9016    1.4192   -5.2662 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  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5 15  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 49  1  0  0  0
 12 50  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 16 52  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 19 20  2  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 55  1  0  0  0
 22 56  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 25 26  2  0  0  0
 25 58  1  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 27 28  2  0  0  0
 27 60  1  0  0  0
 28 29  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL295646

>  <PubChem CID>
44289028

>  <Formula>
C26H30N2O3

>  <Molecular Weight>
418.537000

>  <IUPAC Name>
2-[4-[(8-butyl-10-oxo-7,9-diazaspiro[4.5]dec-7-en-9-yl)methyl]phenyl]benzoic acid

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC1=NCC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

>  <Isomeric SMILES>
CCCCC1=NCC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H30N2O3/c1-2-3-10-23-27-18-26(15-6-7-16-26)25(31)28(23)17-19-11-13-20(14-12-19)21-8-4-5-9-22(21)24(29)30/h4-5,8-9,11-14H,2-3,6-7,10,15-18H2,1H3,(H,29,30)

>  <InChI Key>
CRBWYWQPJSJHQB-UHFFFAOYSA-N

