
 CHEMBL26336

 55 58  0  0  0  0  0  0  0  0999 V2000
   -0.9245   -2.9508    1.8081 C   0  0  0  0  0
   -0.2206   -1.8333    2.2549 C   0  0  0  0  0
    0.9994   -1.4918    1.6649 C   0  0  0  0  0
    1.5213   -2.2773    0.6279 C   0  0  0  0  0
    0.8027   -3.3879    0.1718 C   0  0  0  0  0
   -0.4154   -3.7267    0.7645 C   0  0  0  0  0
    2.8149   -1.9388   -0.0283 C   0  0  0  0  0
    3.0002   -2.1778   -1.2148 O   0  0  0  0  0
    3.7785   -1.3916    0.7877 N   0  0  0  0  0
    5.0738   -0.9536    0.2607 C   0  0  0  0  0
    5.9084   -0.2035    1.3108 C   0  0  0  0  0
    5.3346    1.1173    1.7261 C   0  0  0  0  0
    5.6177    2.3383    1.1447 C   0  0  0  0  0
    4.9235    3.3079    1.8156 N   0  0  0  0  0
    4.1804    2.7467    2.8271 C   0  0  0  0  0
    3.3232    3.3521    3.7542 C   0  0  0  0  0
    2.6937    2.5281    4.6906 C   0  0  0  0  0
    2.9291    1.1565    4.7094 C   0  0  0  0  0
    3.8026    0.5702    3.7856 C   0  0  0  0  0
    4.4301    1.3739    2.8096 C   0  0  0  0  0
    5.9152   -2.1607   -0.1662 C   0  0  0  0  0
    5.9907   -3.2135    0.4608 O   0  0  0  0  0
    6.6336   -1.8598   -1.2846 O   0  0  0  0  0
    7.4540   -2.9104   -1.8064 C   0  0  0  0  0
    8.9038   -2.6076   -1.5186 C   0  0  0  0  0
    9.6786   -1.8736   -2.4306 C   0  0  0  0  0
   11.0328   -1.5995   -2.1730 C   0  0  0  0  0
   11.6016   -2.0582   -0.9752 C   0  0  0  0  0
   10.8345   -2.7722   -0.0552 C   0  0  0  0  0
    9.4924   -3.0427   -0.3240 C   0  0  0  0  0
   11.8773   -0.8274   -3.1570 C   0  0  0  0  0
   12.3537    0.3371   -2.6347 F   0  0  0  0  0
   12.9725   -1.5270   -3.5665 F   0  0  0  0  0
   11.2126   -0.4801   -4.2947 F   0  0  0  0  0
   -1.8766   -3.2125    2.2646 H   0  0  0  0  0
   -0.6279   -1.2194    3.0547 H   0  0  0  0  0
    1.5124   -0.5949    2.0003 H   0  0  0  0  0
    1.1926   -3.9933   -0.6444 H   0  0  0  0  0
   -0.9707   -4.5915    0.4110 H   0  0  0  0  0
    3.6249   -1.3565    1.7843 H   0  0  0  0  0
    4.8709   -0.3294   -0.6186 H   0  0  0  0  0
    6.9206   -0.0315    0.9191 H   0  0  0  0  0
    6.0404   -0.8315    2.2023 H   0  0  0  0  0
    6.2635    2.6009    0.3167 H   0  0  0  0  0
    4.9545    4.2964    1.6085 H   0  0  0  0  0
    3.1503    4.4234    3.7521 H   0  0  0  0  0
    2.0187    2.9683    5.4213 H   0  0  0  0  0
    2.4378    0.5349    5.4542 H   0  0  0  0  0
    3.9933   -0.4970    3.8352 H   0  0  0  0  0
    7.2907   -2.9447   -2.8898 H   0  0  0  0  0
    7.1803   -3.9035   -1.4304 H   0  0  0  0  0
    9.2243   -1.5173   -3.3553 H   0  0  0  0  0
   12.6499   -1.8585   -0.7562 H   0  0  0  0  0
   11.2830   -3.1224    0.8716 H   0  0  0  0  0
    8.9056   -3.6031    0.4027 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6 39  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 21  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 20  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 20  2  0  0  0
 19 49  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 29 30  2  0  0  0
 29 54  1  0  0  0
 30 55  1  0  0  0
 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL26336

>  <PubChem CID>
10389807

>  <Formula>
C26H21F3N2O3

>  <Molecular Weight>
466.460000

>  <IUPAC Name>
[3-(trifluoromethyl)phenyl]methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate

>  <XlogP>
5.400

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)OCC4=CC(=CC=C4)C(F)(F)F

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)OCC4=CC(=CC=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C26H21F3N2O3/c27-26(28,29)20-10-6-7-17(13-20)16-34-25(33)23(31-24(32)18-8-2-1-3-9-18)14-19-15-30-22-12-5-4-11-21(19)22/h1-13,15,23,30H,14,16H2,(H,31,32)/t23-/m0/s1

>  <InChI Key>
BYQRFLXQLXLHND-QHCPKHFHSA-N

