
 CHEMBL3604067

 48 50  0  0  0  0  0  0  0  0999 V2000
    3.9445    0.4675   -3.6584 C   0  0  0  0  0
    3.7935    1.2176   -2.3510 C   0  0  0  0  0
    4.5349    0.5314   -1.3394 O   0  0  0  0  0
    4.3678    1.0867   -0.0201 C   0  0  0  0  0
    4.9736    0.0852    0.9617 C   0  0  0  0  0
    4.7459    0.5316    2.3710 C   0  0  0  0  0
    3.6626    0.6590    2.9168 O   0  0  0  0  0
    5.8869    0.8265    3.0198 O   0  0  0  0  0
    4.9961    2.4633    0.0339 C   0  0  0  0  0
    4.1832    3.5928    0.0036 C   0  0  0  0  0
    4.6377    4.8589   -0.0909 N   0  0  0  0  0
    5.9765    5.0230   -0.1345 C   0  0  0  0  0
    6.8777    3.9756   -0.0610 C   0  0  0  0  0
    6.3788    2.6767    0.0111 C   0  0  0  0  0
    6.5064    6.2879   -0.2868 O   0  0  0  0  0
    5.5223    7.2818   -0.5558 C   0  0  0  0  0
    5.2032    7.3891   -2.0594 C   0  0  0  0  0
    6.1189    8.4715   -2.6512 C   0  0  0  0  0
    6.4232    9.3291   -1.4603 C   0  0  0  0  0
    6.1194    8.6353   -0.2806 C   0  0  0  0  0
    6.3674    9.1842    0.9690 C   0  0  0  0  0
    6.9172   10.4599    1.0345 C   0  0  0  0  0
    7.2167   11.1636   -0.1416 C   0  0  0  0  0
    6.9826   10.6059   -1.4152 C   0  0  0  0  0
    7.3344   11.4142   -2.6382 C   0  0  0  0  0
    6.5971   12.5580   -2.7286 F   0  0  0  0  0
    8.6371   11.8170   -2.6367 F   0  0  0  0  0
    7.1539   10.7664   -3.8220 F   0  0  0  0  0
    3.4268    0.9927   -4.4668 H   0  0  0  0  0
    3.5331   -0.5429   -3.5728 H   0  0  0  0  0
    5.0014    0.3649   -3.9240 H   0  0  0  0  0
    2.7359    1.2735   -2.0705 H   0  0  0  0  0
    4.1850    2.2307   -2.4854 H   0  0  0  0  0
    3.2921    1.1583    0.1908 H   0  0  0  0  0
    6.0416   -0.0798    0.7776 H   0  0  0  0  0
    4.5091   -0.9015    0.8403 H   0  0  0  0  0
    5.5979    1.1371    3.9036 H   0  0  0  0  0
    3.0982    3.5080    0.0147 H   0  0  0  0  0
    7.9449    4.1629   -0.0934 H   0  0  0  0  0
    7.0751    1.8419    0.0174 H   0  0  0  0  0
    4.6132    7.1772    0.0494 H   0  0  0  0  0
    5.3146    6.4425   -2.5989 H   0  0  0  0  0
    4.1601    7.7136   -2.1791 H   0  0  0  0  0
    7.0428    8.0357   -3.0448 H   0  0  0  0  0
    5.5977    9.0187   -3.4416 H   0  0  0  0  0
    6.1384    8.6297    1.8743 H   0  0  0  0  0
    7.1183   10.9132    2.0024 H   0  0  0  0  0
    7.6470   12.1616   -0.0596 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3604067

>  <PubChem CID>
122185452

>  <Formula>
C20H20F3NO4

>  <Molecular Weight>
395.378000

>  <IUPAC Name>
(3S)-3-ethoxy-3-[6-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]pyridin-3-yl]propanoic acid

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCOC(CC(=O)O)C1=CN=C(C=C1)OC2CCC3=C2C=CC=C3C(F)(F)F

>  <Isomeric SMILES>
CCO[C@@H](CC(=O)O)C1=CN=C(C=C1)O[C@@H]2CCC3=C2C=CC=C3C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C20H20F3NO4/c1-2-27-17(10-19(25)26)12-6-9-18(24-11-12)28-16-8-7-13-14(16)4-3-5-15(13)20(21,22)23/h3-6,9,11,16-17H,2,7-8,10H2,1H3,(H,25,26)/t16-,17+/m1/s1

>  <InChI Key>
AGMMSVUIVBGERN-SJORKVTESA-N

