
 SCHEMBL17418846

 63 66  0  0  0  0  0  0  0  0999 V2000
    4.2279   -0.3954    1.2508 C   0  0  0  0  0
    3.3070    0.1158    0.1455 C   0  0  0  0  0
    3.1150   -0.8180   -1.0265 C   0  0  0  0  0
    3.4684   -0.2493   -2.2213 N   0  0  0  0  0
    3.2887   -0.9773   -3.3510 C   0  0  0  0  0
    2.7311   -2.2402   -3.2932 C   0  0  0  0  0
    2.4030   -2.8385   -2.1280 N   0  0  0  0  0
    2.6303   -2.1351   -0.9838 C   0  0  0  0  0
    2.4326   -2.9506    0.2158 C   0  0  0  0  0
    3.4394   -3.8428    0.6153 C   0  0  0  0  0
    3.2886   -4.6661    1.7254 C   0  0  0  0  0
    2.1119   -4.6004    2.4675 C   0  0  0  0  0
    1.0821   -3.7366    2.0880 C   0  0  0  0  0
    1.2342   -2.9338    0.9505 C   0  0  0  0  0
   -0.0080   -3.7683    2.9112 O   0  0  0  0  0
   -1.1308   -2.9823    2.5311 C   0  0  0  0  0
    4.5919   -3.9066   -0.0687 F   0  0  0  0  0
    3.7359   -0.3996   -4.6694 C   0  0  0  0  0
    2.6331    0.0491   -5.4576 O   0  0  0  0  0
    2.1318    1.2957   -5.2030 C   0  0  0  0  0
    0.7861    1.4629   -5.5301 C   0  0  0  0  0
    0.1599    2.6934   -5.3410 C   0  0  0  0  0
    0.8818    3.7713   -4.8310 C   0  0  0  0  0
    2.2406    3.6337   -4.5089 C   0  0  0  0  0
    2.8582    2.3850   -4.7154 C   0  0  0  0  0
    3.0154    4.8461   -3.9976 C   0  0  0  0  0
    4.0057    4.4820   -2.8826 C   0  0  0  0  0
    4.4184    5.6928   -2.0979 C   0  0  0  0  0
    5.4761    6.2886   -2.1899 O   0  0  0  0  0
    3.4817    6.0881   -1.2156 O   0  0  0  0  0
    3.7222    5.4900   -5.1748 C   0  0  0  0  0
    2.9777    6.4240   -6.1004 C   0  0  0  0  0
    4.0314    6.9679   -5.1795 C   0  0  0  0  0
    1.9923    0.6472    0.6960 C   0  0  0  0  0
    2.2088    1.7719    1.4230 F   0  0  0  0  0
    1.1126    0.9718   -0.2754 F   0  0  0  0  0
    1.3794   -0.2297    1.5170 F   0  0  0  0  0
    4.4760    0.4175    1.9426 H   0  0  0  0  0
    5.1654   -0.7795    0.8358 H   0  0  0  0  0
    3.7676   -1.1877    1.8459 H   0  0  0  0  0
    3.8216    0.9993   -0.2612 H   0  0  0  0  0
    2.5566   -2.8307   -4.1863 H   0  0  0  0  0
    4.0834   -5.3495    2.0028 H   0  0  0  0  0
    1.9913   -5.2333    3.3450 H   0  0  0  0  0
    0.4351   -2.2779    0.6201 H   0  0  0  0  0
   -1.9029   -3.1118    3.2955 H   0  0  0  0  0
   -1.5426   -3.3314    1.5773 H   0  0  0  0  0
   -0.8800   -1.9181    2.4893 H   0  0  0  0  0
    4.2274   -1.1958   -5.2437 H   0  0  0  0  0
    4.5116    0.3581   -4.5277 H   0  0  0  0  0
    0.2192    0.6270   -5.9319 H   0  0  0  0  0
   -0.8899    2.8126   -5.5953 H   0  0  0  0  0
    0.3789    4.7264   -4.6973 H   0  0  0  0  0
    3.9186    2.2946   -4.5120 H   0  0  0  0  0
    2.2869    5.5584   -3.5850 H   0  0  0  0  0
    4.9171    4.0183   -3.2793 H   0  0  0  0  0
    3.5731    3.7633   -2.1741 H   0  0  0  0  0
    3.8855    6.8585   -0.7642 H   0  0  0  0  0
    4.4598    4.8331   -5.6276 H   0  0  0  0  0
    1.9438    6.6659   -5.8831 H   0  0  0  0  0
    3.2032    6.3699   -7.1598 H   0  0  0  0  0
    4.9744    7.2844   -5.6130 H   0  0  0  0  0
    3.7051    7.5812   -4.3474 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 34  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 17  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 22 23  2  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 54  1  0  0  0
 26 31  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 27 57  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 58  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 31 59  1  0  0  0
 32 33  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
 34 37  1  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL17418846

>  <PubChem CID>
118645623

>  <Formula>
C27H26F4N2O4

>  <Molecular Weight>
518.509000

>  <IUPAC Name>
(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C1=NC(=CN=C1C2=C(C=CC(=C2)OC)F)COC3=CC=CC(=C3)C(CC(=O)O)C4CC4)C(F)(F)F

>  <Isomeric SMILES>
CC(C1=NC(=CN=C1C2=C(C=CC(=C2)OC)F)COC3=CC=CC(=C3)[C@@H](CC(=O)O)C4CC4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C27H26F4N2O4/c1-15(27(29,30)31)25-26(22-11-19(36-2)8-9-23(22)28)32-13-18(33-25)14-37-20-5-3-4-17(10-20)21(12-24(34)35)16-6-7-16/h3-5,8-11,13,15-16,21H,6-7,12,14H2,1-2H3,(H,34,35)/t15?,21-/m0/s1

>  <InChI Key>
CIDLDUBKOXLERT-FXMQYSIJSA-N

