
 CHEMBL3896466

 61 65  0  0  0  0  0  0  0  0999 V2000
   -3.2067   -2.1508    3.0945 C   0  0  0  0  0
   -1.9286   -2.7191    3.6265 C   0  0  0  0  0
   -1.8851   -1.5133    2.7045 C   0  0  0  0  0
   -1.4610   -0.2116    3.3664 C   0  0  0  0  0
   -1.2252    0.9436    2.3841 C   0  0  0  0  0
   -0.4220    0.5967    1.1911 N   0  0  0  0  0
   -1.1758   -0.4886    0.4786 C   0  0  0  0  0
   -1.3450   -1.7723    1.3070 C   0  0  0  0  0
   -0.5709   -0.7970   -0.9051 C   0  0  0  0  0
   -0.5141   -1.9325   -1.3673 O   0  0  0  0  0
   -0.1761    0.3349   -1.5936 N   0  0  0  0  0
    0.3325    0.3087   -2.9340 C   0  0  0  0  0
    1.7027    0.9151   -3.1930 C   0  0  0  0  0
    1.5302   -0.5666   -3.2645 C   0  0  0  0  0
   -0.7458    0.4740   -3.9986 C   0  0  0  0  0
   -1.4807   -0.6333   -4.4621 C   0  0  0  0  0
   -2.4548   -0.5053   -5.4584 C   0  0  0  0  0
   -2.7225    0.7480   -6.0135 C   0  0  0  0  0
   -2.0283    1.8686   -5.5483 C   0  0  0  0  0
   -1.0552    1.7290   -4.5523 C   0  0  0  0  0
   -3.7216    0.9348   -7.0921 C   0  0  0  0  0
   -4.1292    2.0028   -7.5093 O   0  0  0  0  0
   -4.1297   -0.2285   -7.6300 O   0  0  0  0  0
    0.9512    0.1607    1.5421 C   0  0  0  0  0
    1.7850    1.2007    2.2668 C   0  0  0  0  0
    2.0319    2.4611    1.7027 C   0  0  0  0  0
    2.8446    3.3996    2.3623 C   0  0  0  0  0
    3.4132    3.0601    3.5998 C   0  0  0  0  0
    3.1749    1.8112    4.1684 C   0  0  0  0  0
    2.3676    0.8880    3.5051 C   0  0  0  0  0
    3.1221    4.7556    1.7626 C   0  0  0  0  0
    2.7117    5.7758    2.5669 F   0  0  0  0  0
    4.4506    4.9655    1.5437 F   0  0  0  0  0
    2.5114    4.9591    0.5619 F   0  0  0  0  0
   -3.7450   -2.7433    2.3620 H   0  0  0  0  0
   -3.8575   -1.6366    3.7927 H   0  0  0  0  0
   -1.7093   -2.5787    4.6800 H   0  0  0  0  0
   -1.5911   -3.6768    3.2425 H   0  0  0  0  0
   -2.2216    0.1056    4.0912 H   0  0  0  0  0
   -0.5454   -0.3907    3.9421 H   0  0  0  0  0
   -2.1993    1.3187    2.0409 H   0  0  0  0  0
   -0.7787    1.7913    2.9170 H   0  0  0  0  0
   -2.1793   -0.0976    0.2507 H   0  0  0  0  0
   -2.0167   -2.4543    0.7692 H   0  0  0  0  0
   -0.3896   -2.3068    1.3838 H   0  0  0  0  0
   -0.2402    1.2180   -1.0979 H   0  0  0  0  0
    2.2597    1.3141   -2.3536 H   0  0  0  0  0
    1.8848    1.4355   -4.1263 H   0  0  0  0  0
    1.5692   -1.0414   -4.2384 H   0  0  0  0  0
    1.9548   -1.1738   -2.4729 H   0  0  0  0  0
   -1.2823   -1.6171   -4.0362 H   0  0  0  0  0
   -2.9927   -1.3897   -5.7914 H   0  0  0  0  0
   -2.2321    2.8529   -5.9657 H   0  0  0  0  0
   -0.5205    2.6132   -4.2110 H   0  0  0  0  0
   -4.7391    0.0453   -8.3469 H   0  0  0  0  0
    1.5058   -0.0879    0.6290 H   0  0  0  0  0
    0.9438   -0.7553    2.1430 H   0  0  0  0  0
    1.5864    2.7103    0.7403 H   0  0  0  0  0
    4.0494    3.7726    4.1230 H   0  0  0  0  0
    3.6224    1.5534    5.1253 H   0  0  0  0  0
    2.2007   -0.0860    3.9620 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 17 18  2  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 53  1  0  0  0
 20 54  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 24 57  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 61  1  0  0  0
 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3896466

>  <PubChem CID>
71186491

>  <Formula>
C26H27F3N2O3

>  <Molecular Weight>
472.508000

>  <IUPAC Name>
4-[1-[[6-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-7-carbonyl]amino]cyclopropyl]benzoic acid

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC12CCN(C(C2)C(=O)NC3(CC3)C4=CC=C(C=C4)C(=O)O)CC5=CC(=CC=C5)C(F)(F)F

>  <Isomeric SMILES>
C1CC12CCN(C(C2)C(=O)NC3(CC3)C4=CC=C(C=C4)C(=O)O)CC5=CC(=CC=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C26H27F3N2O3/c27-26(28,29)20-3-1-2-17(14-20)16-31-13-12-24(8-9-24)15-21(31)22(32)30-25(10-11-25)19-6-4-18(5-7-19)23(33)34/h1-7,14,21H,8-13,15-16H2,(H,30,32)(H,33,34)

>  <InChI Key>
AUYTYEPFKREYLH-UHFFFAOYSA-N

