
 Etrasimod

 59 63  0  0  0  0  0  0  0  0999 V2000
    0.2814    4.4141    0.8793 C   0  0  0  0  0
    0.6493    3.5875    2.1014 C   0  0  0  0  0
    0.7499    2.1379    1.6219 C   0  0  0  0  0
    0.2696    2.1143    0.1553 C   0  0  0  0  0
   -0.4815    3.4414   -0.0061 C   0  0  0  0  0
    1.3411    1.9453   -0.9177 C   0  0  0  0  0
    1.0404    1.3725   -2.1791 C   0  0  0  0  0
    2.0862    1.1711   -3.1074 C   0  0  0  0  0
    3.4057    1.5421   -2.8291 C   0  0  0  0  0
    3.6775    2.1827   -1.6230 C   0  0  0  0  0
    2.6617    2.3795   -0.6848 C   0  0  0  0  0
    4.5057    1.2438   -3.8150 C   0  0  0  0  0
    4.7697    2.4018   -4.6027 O   0  0  0  0  0
    5.8027    2.2756   -5.4987 C   0  0  0  0  0
    6.3292    1.0578   -5.9457 C   0  0  0  0  0
    7.3910    1.0585   -6.8672 C   0  0  0  0  0
    7.9015    2.2855   -7.3257 C   0  0  0  0  0
    7.3781    3.5111   -6.8992 C   0  0  0  0  0
    6.3164    3.4795   -5.9852 C   0  0  0  0  0
    8.9314    2.0130   -8.2162 N   0  0  0  0  0
    9.0387    0.6674   -8.3267 C   0  0  0  0  0
    8.1310    0.0583   -7.5131 C   0  0  0  0  0
    8.2221   -1.4113   -7.6074 C   0  0  0  0  0
    9.5851   -1.5978   -8.3671 C   0  0  0  0  0
    9.8915   -0.2442   -9.1232 C   0  0  0  0  0
    9.4527   -0.3207  -10.5846 C   0  0  0  0  0
    9.7792    0.9380  -11.3424 C   0  0  0  0  0
   10.3499    1.9344  -10.9260 O   0  0  0  0  0
    9.3603    0.8745  -12.6224 O   0  0  0  0  0
   -0.3353    0.9082   -2.6216 C   0  0  0  0  0
   -0.6149    1.2776   -3.9065 F   0  0  0  0  0
   -0.4437   -0.4509   -2.6046 F   0  0  0  0  0
   -1.3818    1.3733   -1.8884 F   0  0  0  0  0
   -0.3170    5.2917    1.1409 H   0  0  0  0  0
    1.1866    4.7672    0.3728 H   0  0  0  0  0
   -0.1389    3.6683    2.8595 H   0  0  0  0  0
    1.5807    3.9339    2.5595 H   0  0  0  0  0
    1.7528    1.7248    1.7682 H   0  0  0  0  0
    0.0799    1.5228    2.2365 H   0  0  0  0  0
   -0.4161    1.2637    0.0739 H   0  0  0  0  0
   -0.5438    3.7953   -1.0401 H   0  0  0  0  0
   -1.5051    3.3318    0.3732 H   0  0  0  0  0
    1.8596    0.7036   -4.0675 H   0  0  0  0  0
    4.6869    2.5209   -1.3971 H   0  0  0  0  0
    2.9303    2.8794    0.2434 H   0  0  0  0  0
    4.1809    0.4089   -4.4481 H   0  0  0  0  0
    5.4063    0.9382   -3.2657 H   0  0  0  0  0
    5.9452    0.0998   -5.6217 H   0  0  0  0  0
    7.7729    4.4548   -7.2608 H   0  0  0  0  0
    5.8883    4.4182   -5.6398 H   0  0  0  0  0
    9.4793    2.7013   -8.7193 H   0  0  0  0  0
    8.2415   -1.9037   -6.6315 H   0  0  0  0  0
    7.3959   -1.8121   -8.2039 H   0  0  0  0  0
   10.3737   -1.7648   -7.6205 H   0  0  0  0  0
    9.5706   -2.4715   -9.0266 H   0  0  0  0  0
   10.9544    0.0046   -9.0356 H   0  0  0  0  0
    8.3725   -0.4919  -10.6610 H   0  0  0  0  0
    9.9754   -1.1472  -11.0789 H   0  0  0  0  0
    9.6066    1.7444  -13.0020 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 40  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 44  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 17  2  0  0  0
 16 22  1  0  0  0
 17 20  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 21 25  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 59  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
M  END

>  <Chemical Name>
Etrasimod

>  <PubChem CID>
44623998

>  <Formula>
C26H26F3NO3

>  <Molecular Weight>
457.493000

>  <IUPAC Name>
2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCC(C1)C2=C(C=C(C=C2)COC3=CC4=C(C=C3)NC5=C4CCC5CC(=O)O)C(F)(F)F

>  <Isomeric SMILES>
C1CCC(C1)C2=C(C=C(C=C2)COC3=CC4=C(C=C3)NC5=C4CC[C@@H]5CC(=O)O)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/m1/s1

>  <InChI Key>
MVGWUTBTXDYMND-QGZVFWFLSA-N

