
 CHEMBL113330

 65 68  0  0  0  0  0  0  0  0999 V2000
    4.2106   -1.0078   -3.0449 C   0  0  0  0  0
    3.7781   -0.2481   -1.8018 C   0  0  0  0  0
    4.6459    0.9874   -1.5582 C   0  0  0  0  0
    4.1867    1.7351   -0.3077 C   0  0  0  0  0
    4.9585    3.0168   -0.1190 C   0  0  0  0  0
    4.7556    4.0242   -0.9137 N   0  0  0  0  0
    5.6591    5.1055   -0.4290 C   0  0  0  0  0
    4.8083    6.3012   -0.0033 C   0  0  0  0  0
    5.6743    7.5200    0.2976 C   0  0  0  0  0
    6.5303    7.8256   -0.8462 N   0  0  0  0  0
    7.4382    6.7345   -1.2154 C   0  0  0  0  0
    6.6643    5.4539   -1.5295 C   0  0  0  0  0
    6.5896    9.0264   -1.5626 C   0  0  0  0  0
    7.3984    9.1295   -2.5008 O   0  0  0  0  0
    5.6745   10.2424   -1.2388 C   0  0  0  0  0
    6.4103   11.3525   -0.9372 F   0  0  0  0  0
    4.9036   10.5843   -2.3129 F   0  0  0  0  0
    4.8032   10.0982   -0.2056 F   0  0  0  0  0
    6.3404    4.4686    0.7722 C   0  0  0  0  0
    7.1509    5.0042    1.5090 O   0  0  0  0  0
    5.8568    3.1962    0.8605 N   0  0  0  0  0
    6.3418    2.2663    1.8703 C   0  0  0  0  0
    7.5170    1.4598    1.3680 C   0  0  0  0  0
    8.7139    2.0924    1.0167 C   0  0  0  0  0
    9.7593    1.3675    0.4390 C   0  0  0  0  0
    9.6788   -0.0235    0.2480 C   0  0  0  0  0
    8.5192   -0.6603    0.7185 C   0  0  0  0  0
    7.4377    0.0709    1.2317 C   0  0  0  0  0
   10.7915   -0.7585   -0.4150 C   0  0  0  0  0
   12.1183   -0.4065   -0.0600 C   0  0  0  0  0
   13.2389   -1.0218   -0.6264 C   0  0  0  0  0
   13.0682   -2.0411   -1.5497 C   0  0  0  0  0
   11.7816   -2.4251   -1.9200 C   0  0  0  0  0
   10.6446   -1.7835   -1.3825 C   0  0  0  0  0
    9.3600   -2.2837   -1.9514 C   0  0  0  0  0
    9.1619   -3.4108   -2.3689 O   0  0  0  0  0
    8.4203   -1.3325   -2.0761 O   0  0  0  0  0
    3.5668   -1.8800   -3.1975 H   0  0  0  0  0
    5.2424   -1.3598   -2.9506 H   0  0  0  0  0
    4.1412   -0.3759   -3.9360 H   0  0  0  0  0
    3.8307   -0.9169   -0.9349 H   0  0  0  0  0
    2.7294    0.0521   -1.9152 H   0  0  0  0  0
    4.5933    1.6492   -2.4318 H   0  0  0  0  0
    5.6970    0.6943   -1.4505 H   0  0  0  0  0
    4.2678    1.0867    0.5668 H   0  0  0  0  0
    3.1277    2.0052   -0.4074 H   0  0  0  0  0
    4.1048    6.5528   -0.8084 H   0  0  0  0  0
    4.2037    6.0551    0.8782 H   0  0  0  0  0
    5.0279    8.3381    0.5873 H   0  0  0  0  0
    6.3302    7.3418    1.1567 H   0  0  0  0  0
    8.1255    6.5804   -0.3756 H   0  0  0  0  0
    8.0579    6.9953   -2.0789 H   0  0  0  0  0
    6.1294    5.5908   -2.4787 H   0  0  0  0  0
    7.3737    4.6314   -1.6874 H   0  0  0  0  0
    5.5235    1.6091    2.1783 H   0  0  0  0  0
    6.6529    2.8262    2.7606 H   0  0  0  0  0
    8.8452    3.1627    1.1628 H   0  0  0  0  0
   10.6428    1.9216    0.1253 H   0  0  0  0  0
    8.4251   -1.7419    0.6545 H   0  0  0  0  0
    6.5306   -0.4612    1.5091 H   0  0  0  0  0
   12.3011    0.3698    0.6832 H   0  0  0  0  0
   14.2378   -0.7037   -0.3388 H   0  0  0  0  0
   13.9313   -2.5418   -1.9879 H   0  0  0  0  0
   11.6647   -3.2223   -2.6474 H   0  0  0  0  0
    7.6627   -1.7988   -2.4846 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  7 19  1  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  8 48  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
  9 50  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 51  1  0  0  0
 11 52  1  0  0  0
 12 53  1  0  0  0
 12 54  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 18  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 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 29  1  0  0  0
 27 28  2  0  0  0
 27 59  1  0  0  0
 28 60  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 32  2  0  0  0
 31 62  1  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 33 34  2  0  0  0
 33 64  1  0  0  0
 34 35  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL113330

>  <PubChem CID>
44341713

>  <Formula>
C27H28F3N3O4

>  <Molecular Weight>
515.533000

>  <IUPAC Name>
2-[4-[[2-butyl-4-oxo-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]dec-1-en-3-yl]methyl]phenyl]benzoic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCC1=NC2(CCN(CC2)C(=O)C(F)(F)F)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

>  <Isomeric SMILES>
CCCCC1=NC2(CCN(CC2)C(=O)C(F)(F)F)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H28F3N3O4/c1-2-3-8-22-31-26(13-15-32(16-14-26)25(37)27(28,29)30)24(36)33(22)17-18-9-11-19(12-10-18)20-6-4-5-7-21(20)23(34)35/h4-7,9-12H,2-3,8,13-17H2,1H3,(H,34,35)

>  <InChI Key>
BBTJOYSQCCPFSK-UHFFFAOYSA-N

