
 SCHEMBL17418743

 70 75  0  0  0  0  0  0  0  0999 V2000
    2.9962   -1.4895    0.4530 C   0  0  0  0  0
    2.8258   -0.2305   -0.1911 O   0  0  0  0  0
    3.4745    0.8227    0.3936 C   0  0  0  0  0
    2.8923    2.0778    0.1789 C   0  0  0  0  0
    3.4254    3.2554    0.7443 C   0  0  0  0  0
    4.5730    3.1124    1.5346 C   0  0  0  0  0
    5.1893    1.8730    1.7179 C   0  0  0  0  0
    4.6436    0.7258    1.1433 C   0  0  0  0  0
    5.0970    4.1619    2.1854 F   0  0  0  0  0
    2.7371    4.5461    0.5486 C   0  0  0  0  0
    1.3768    4.4604    0.6618 N   0  0  0  0  0
    0.6810    5.6082    0.5087 C   0  0  0  0  0
    1.2868    6.8272    0.2587 C   0  0  0  0  0
    2.6362    6.9215    0.1466 N   0  0  0  0  0
    3.3677    5.7801    0.2701 C   0  0  0  0  0
    4.7663    5.8670    0.0682 N   0  0  0  0  0
    5.3512    5.5644   -1.2265 C   0  0  0  0  0
    6.3302    6.6597   -0.9689 C   0  0  0  0  0
    5.5026    7.1106    0.1925 C   0  0  0  0  0
    7.7872    6.3317   -0.7450 C   0  0  0  0  0
    8.1016    7.6889   -1.4258 C   0  0  0  0  0
    6.6811    7.6511   -2.0480 C   0  0  0  0  0
    0.4790    8.0950    0.1312 C   0  0  0  0  0
   -0.3405    8.1042   -1.0413 O   0  0  0  0  0
   -1.6187    7.6297   -0.9658 C   0  0  0  0  0
   -2.1403    7.1689   -2.1753 C   0  0  0  0  0
   -3.4296    6.6449   -2.2378 C   0  0  0  0  0
   -4.2083    6.5757   -1.0837 C   0  0  0  0  0
   -3.7116    7.0443    0.1420 C   0  0  0  0  0
   -2.4172    7.5982    0.1791 C   0  0  0  0  0
   -4.5970    6.9755    1.3844 C   0  0  0  0  0
   -3.8085    6.5532    2.6318 C   0  0  0  0  0
   -4.7161    6.0290    3.7042 C   0  0  0  0  0
   -5.1550    6.6550    4.6551 O   0  0  0  0  0
   -5.0254    4.7284    3.5357 O   0  0  0  0  0
   -5.2574    8.3259    1.5736 C   0  0  0  0  0
   -6.4846    8.6971    0.7745 C   0  0  0  0  0
   -6.6022    8.4418    2.2493 C   0  0  0  0  0
    2.2376   -2.1718    0.0585 H   0  0  0  0  0
    2.8437   -1.4138    1.5355 H   0  0  0  0  0
    3.9789   -1.9117    0.2237 H   0  0  0  0  0
    1.9819    2.1345   -0.4176 H   0  0  0  0  0
    6.0866    1.8121    2.3255 H   0  0  0  0  0
    5.1445   -0.2239    1.2985 H   0  0  0  0  0
   -0.3940    5.5047    0.6030 H   0  0  0  0  0
    4.6584    5.7404   -2.0566 H   0  0  0  0  0
    5.7476    4.5470   -1.2733 H   0  0  0  0  0
    6.0052    7.1872    1.1607 H   0  0  0  0  0
    4.9015    8.0075    0.0148 H   0  0  0  0  0
    8.1492    5.4688   -1.3159 H   0  0  0  0  0
    8.1246    6.2374    0.2906 H   0  0  0  0  0
    8.2465    8.5110   -0.7149 H   0  0  0  0  0
    8.9314    7.6824   -2.1371 H   0  0  0  0  0
    6.1449    8.6039   -2.0424 H   0  0  0  0  0
    6.6632    7.2394   -3.0634 H   0  0  0  0  0
    1.1763    8.9336    0.0128 H   0  0  0  0  0
   -0.0602    8.3017    1.0596 H   0  0  0  0  0
   -1.5336    7.2131   -3.0771 H   0  0  0  0  0
   -3.8261    6.2896   -3.1848 H   0  0  0  0  0
   -5.2129    6.1630   -1.1498 H   0  0  0  0  0
   -2.0638    8.0179    1.1130 H   0  0  0  0  0
   -5.3732    6.2185    1.2023 H   0  0  0  0  0
   -3.2355    7.3846    3.0595 H   0  0  0  0  0
   -3.0817    5.7637    2.4018 H   0  0  0  0  0
   -5.5870    4.5126    4.3107 H   0  0  0  0  0
   -4.5401    9.1176    1.7697 H   0  0  0  0  0
   -6.9149    7.9657    0.0999 H   0  0  0  0  0
   -6.5683    9.7201    0.4243 H   0  0  0  0  0
   -6.7656    9.2916    2.9034 H   0  0  0  0  0
   -7.1156    7.5415    2.5667 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 23  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 19  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
 18 20  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 54  1  0  0  0
 22 55  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 23 57  1  0  0  0
 24 25  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 59  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 30 61  1  0  0  0
 31 36  1  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 65  1  0  0  0
 36 38  1  0  0  0
 36 37  1  0  0  0
 36 66  1  0  0  0
 37 38  1  0  0  0
 37 67  1  0  0  0
 37 68  1  0  0  0
 38 69  1  0  0  0
 38 70  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL17418743

>  <PubChem CID>
118645526

>  <Formula>
C30H32FN3O4

>  <Molecular Weight>
517.601000

>  <IUPAC Name>
(3S)-3-[3-[[6-(2-azaspiro[3.3]heptan-2-yl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC(=C(C=C1)F)C2=NC=C(N=C2N3CC4(C3)CCC4)COC5=CC=CC(=C5)C(CC(=O)O)C6CC6

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)F)C2=NC=C(N=C2N3CC4(C3)CCC4)COC5=CC=CC(=C5)[C@@H](CC(=O)O)C6CC6

>  <InChI Std. ID>
InChI=1S/C30H32FN3O4/c1-37-22-8-9-26(31)25(13-22)28-29(34-17-30(18-34)10-3-11-30)33-21(15-32-28)16-38-23-5-2-4-20(12-23)24(14-27(35)36)19-6-7-19/h2,4-5,8-9,12-13,15,19,24H,3,6-7,10-11,14,16-18H2,1H3,(H,35,36)/t24-/m0/s1

>  <InChI Key>
JYLWVVVEZCMZEJ-DEOSSOPVSA-N

