
 CHEMBL3326831

 64 66  0  0  0  0  0  0  0  0999 V2000
    6.4449    5.2772   -2.9056 C   0  0  0  0  0
    6.3929    3.7934   -2.6819 C   0  0  0  0  0
    6.8602    2.9104   -3.6673 C   0  0  0  0  0
    6.7563    1.5278   -3.4909 C   0  0  0  0  0
    6.1716    1.0295   -2.3265 C   0  0  0  0  0
    5.6820    1.8983   -1.3452 C   0  0  0  0  0
    5.7980    3.2769   -1.5236 C   0  0  0  0  0
    5.9343   -0.7220   -2.1058 S   0  0  0  0  0
    4.5751   -0.8811   -1.6409 O   0  0  0  0  0
    6.4143   -1.3968   -3.2957 O   0  0  0  0  0
    6.9534   -1.0633   -0.7903 N   0  0  0  0  0
    8.3267   -1.3189   -1.0750 C   0  0  0  0  0
    8.7127   -2.6458   -1.2851 C   0  0  0  0  0
   10.0612   -2.9545   -1.5700 C   0  0  0  0  0
   10.9723   -1.8962   -1.6645 C   0  0  0  0  0
   10.5892   -0.5572   -1.4651 C   0  0  0  0  0
    9.2497   -0.2850   -1.1660 C   0  0  0  0  0
   12.1931   -2.4551   -1.9715 N   0  0  0  0  0
   12.0829   -3.8217   -2.0530 C   0  0  0  0  0
   10.7743   -4.1874   -1.7965 C   0  0  0  0  0
   10.2111   -5.5491   -1.7510 C   0  0  0  0  0
    9.0186   -5.7045   -1.4565 O   0  0  0  0  0
   11.0818   -6.7722   -2.0513 C   0  0  0  0  0
   11.1671   -7.6122   -0.9779 F   0  0  0  0  0
   10.5669   -7.5235   -3.0696 F   0  0  0  0  0
   12.3690   -6.5113   -2.4139 F   0  0  0  0  0
   13.4184   -1.7229   -2.2556 C   0  0  0  0  0
   14.2843   -1.5230   -1.0277 C   0  0  0  0  0
   14.4271   -2.3679   -0.1494 O   0  0  0  0  0
   14.9665   -0.3267   -1.0168 N   0  0  0  0  0
   15.8936    0.0487    0.0626 C   0  0  0  0  0
   17.2715   -0.5779   -0.2077 C   0  0  0  0  0
   18.3562   -0.3556    0.8661 C   0  0  0  0  0
   17.9137   -0.7960    2.2608 C   0  0  0  0  0
   19.6337   -1.1051    0.4711 C   0  0  0  0  0
   15.9456    1.5820    0.1489 C   0  0  0  0  0
   16.6282    2.2574    0.9004 O   0  0  0  0  0
   15.0885    2.1992   -0.7041 O   0  0  0  0  0
    7.3434    5.5560   -3.4655 H   0  0  0  0  0
    6.4739    5.8168   -1.9529 H   0  0  0  0  0
    5.5616    5.6012   -3.4650 H   0  0  0  0  0
    7.2895    3.2983   -4.5892 H   0  0  0  0  0
    7.1051    0.8559   -4.2729 H   0  0  0  0  0
    5.1808    1.5133   -0.4600 H   0  0  0  0  0
    5.3985    3.9476   -0.7653 H   0  0  0  0  0
    6.8017   -0.4053   -0.0288 H   0  0  0  0  0
    7.9719   -3.4391   -1.2149 H   0  0  0  0  0
   11.3052    0.2559   -1.5323 H   0  0  0  0  0
    8.9472    0.7462   -1.0070 H   0  0  0  0  0
   12.9669   -4.4078   -2.2714 H   0  0  0  0  0
   13.1442   -0.7668   -2.7123 H   0  0  0  0  0
   13.9911   -2.2935   -2.9951 H   0  0  0  0  0
   14.7212    0.4160   -1.6647 H   0  0  0  0  0
   15.4621   -0.3194    0.9989 H   0  0  0  0  0
   17.6513   -0.1993   -1.1669 H   0  0  0  0  0
   17.1416   -1.6601   -0.3473 H   0  0  0  0  0
   18.6088    0.7098    0.9058 H   0  0  0  0  0
   17.6192   -1.8507    2.2701 H   0  0  0  0  0
   17.0693   -0.2002    2.6192 H   0  0  0  0  0
   18.7276   -0.6662    2.9828 H   0  0  0  0  0
   19.4624   -2.1860    0.4220 H   0  0  0  0  0
   20.4327   -0.9229    1.1978 H   0  0  0  0  0
   19.9931   -0.7736   -0.5089 H   0  0  0  0  0
   15.1927    3.1486   -0.4727 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  4  5  2  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 44  1  0  0  0
  7 45  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 15  2  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 48  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 27  1  0  0  0
 19 20  2  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 27 52  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 53  1  0  0  0
 31 36  1  0  0  0
 31 32  1  0  0  0
 31 54  1  0  0  0
 32 33  1  0  0  0
 32 55  1  0  0  0
 32 56  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 33 57  1  0  0  0
 34 58  1  0  0  0
 34 59  1  0  0  0
 34 60  1  0  0  0
 35 61  1  0  0  0
 35 62  1  0  0  0
 35 63  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3326831

>  <PubChem CID>
101873359

>  <Formula>
C25H26F3N3O6S

>  <Molecular Weight>
553.553000

>  <IUPAC Name>
(2S)-4-methyl-2-[[2-[5-[(4-methylphenyl)sulfonylamino]-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]amino]pentanoic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)N(C=C3C(=O)C(F)(F)F)CC(=O)NC(CC(C)C)C(=O)O

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)N(C=C3C(=O)C(F)(F)F)CC(=O)N[C@@H](CC(C)C)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H26F3N3O6S/c1-14(2)10-20(24(34)35)29-22(32)13-31-12-19(23(33)25(26,27)28)18-11-16(6-9-21(18)31)30-38(36,37)17-7-4-15(3)5-8-17/h4-9,11-12,14,20,30H,10,13H2,1-3H3,(H,29,32)(H,34,35)/t20-/m0/s1

>  <InChI Key>
SOOLLEBJNGCDOZ-FQEVSTJZSA-N

