
 CHEMBL124261

 60 62  0  0  0  0  0  0  0  0999 V2000
    2.0105   -5.5382    2.6340 C   0  0  0  0  0
    1.5091   -5.0440    1.2888 C   0  0  0  0  0
    0.9689   -3.6578    1.6032 C   0  0  0  0  0
    2.0064   -3.0615    2.5768 C   0  0  0  0  0
    2.4637   -4.2918    3.3992 C   0  0  0  0  0
    1.3954   -1.9768    3.4827 C   0  0  0  0  0
    1.0711   -0.6868    2.7200 C   0  0  0  0  0
    2.2086   -0.1307    1.9765 N   0  0  0  0  0
    2.8444   -1.1317    1.1094 C   0  0  0  0  0
    3.2073   -2.4358    1.8309 C   0  0  0  0  0
    3.1411    0.5211    2.8091 N   0  0  0  0  0
    3.8044    1.6595    2.3556 C   0  0  0  0  0
    3.6495    2.1812    1.2494 O   0  0  0  0  0
    4.8617    2.1917    3.3430 C   0  0  0  0  0
    6.2288    1.5202    3.1096 C   0  0  0  0  0
    6.2599    0.0043    3.2731 C   0  0  0  0  0
    5.8315   -0.4054    4.6492 C   0  0  0  0  0
    4.6687   -0.5078    5.0151 O   0  0  0  0  0
    6.8608   -0.5823    5.4903 O   0  0  0  0  0
    4.9879    3.6356    3.1198 N   0  0  0  0  0
    5.3005    4.5153    4.1306 C   0  0  0  0  0
    5.4847    4.1681    5.2914 O   0  0  0  0  0
    5.3869    5.9559    3.7536 C   0  0  0  0  0
    5.0705    6.9278    4.7147 C   0  0  0  0  0
    5.1497    8.2964    4.4030 C   0  0  0  0  0
    5.5601    8.6739    3.1141 C   0  0  0  0  0
    5.8950    7.7116    2.1632 C   0  0  0  0  0
    5.8126    6.3543    2.4804 C   0  0  0  0  0
    4.8085    9.3595    5.4190 C   0  0  0  0  0
    5.8462   10.2130    5.6449 F   0  0  0  0  0
    3.7662   10.1412    5.0204 F   0  0  0  0  0
    4.4592    8.8651    6.6380 F   0  0  0  0  0
    2.8154   -6.2719    2.5262 H   0  0  0  0  0
    1.1933   -6.0253    3.1796 H   0  0  0  0  0
    2.3349   -4.9870    0.5709 H   0  0  0  0  0
    0.7438   -5.7019    0.8665 H   0  0  0  0  0
    0.8227   -3.0717    0.6923 H   0  0  0  0  0
   -0.0089   -3.7545    2.0920 H   0  0  0  0  0
    2.0150   -4.3023    4.3997 H   0  0  0  0  0
    3.5502   -4.3071    3.5417 H   0  0  0  0  0
    0.4800   -2.3505    3.9585 H   0  0  0  0  0
    2.0919   -1.7485    4.3000 H   0  0  0  0  0
    0.2565   -0.8818    2.0113 H   0  0  0  0  0
    0.6785    0.0622    3.4193 H   0  0  0  0  0
    3.7465   -0.7137    0.6446 H   0  0  0  0  0
    2.1677   -1.3458    0.2743 H   0  0  0  0  0
    3.6299   -3.1395    1.1045 H   0  0  0  0  0
    4.0081   -2.2296    2.5524 H   0  0  0  0  0
    3.3120    0.1651    3.7536 H   0  0  0  0  0
    4.5134    2.0380    4.3692 H   0  0  0  0  0
    6.9625    1.9635    3.7955 H   0  0  0  0  0
    6.5785    1.7559    2.0954 H   0  0  0  0  0
    7.2691   -0.3787    3.0829 H   0  0  0  0  0
    5.6186   -0.4963    2.5423 H   0  0  0  0  0
    6.4625   -0.7646    6.3669 H   0  0  0  0  0
    4.7023    3.9694    2.2045 H   0  0  0  0  0
    4.7579    6.6127    5.7107 H   0  0  0  0  0
    5.6276    9.7308    2.8523 H   0  0  0  0  0
    6.2268    8.0177    1.1726 H   0  0  0  0  0
    6.1096    5.6231    1.7330 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  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  6  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 20  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 15 52  1  0  0  0
 16 17  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 21 23  1  0  0  0
 21 22  2  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 29  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 59  1  0  0  0
 28 60  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL124261

>  <PubChem CID>
44349324

>  <Formula>
C22H28F3N3O4

>  <Molecular Weight>
455.478000

>  <IUPAC Name>
5-(8-azaspiro[4.5]decan-8-ylamino)-5-oxo-4-[[3-(trifluoromethyl)benzoyl]amino]pentanoic acid

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CCC2(C1)CCN(CC2)NC(=O)C(CCC(=O)O)NC(=O)C3=CC(=CC=C3)C(F)(F)F

>  <Isomeric SMILES>
C1CCC2(C1)CCN(CC2)NC(=O)C(CCC(=O)O)NC(=O)C3=CC(=CC=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C22H28F3N3O4/c23-22(24,25)16-5-3-4-15(14-16)19(31)26-17(6-7-18(29)30)20(32)27-28-12-10-21(11-13-28)8-1-2-9-21/h3-5,14,17H,1-2,6-13H2,(H,26,31)(H,27,32)(H,29,30)

>  <InChI Key>
DDJMGEREPLKKJS-UHFFFAOYSA-N

