
 CHEMBL3715759

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.8254    2.0584    1.4114 C   0  0  0  0  0
    2.8340    1.4143    0.4921 C   0  0  0  0  0
    3.6203    2.2749   -0.2980 C   0  0  0  0  0
    4.5860    1.7769   -1.1637 C   0  0  0  0  0
    4.7914    0.4073   -1.2388 C   0  0  0  0  0
    4.0303   -0.4786   -0.4538 C   0  0  0  0  0
    3.0118    0.0046    0.4039 C   0  0  0  0  0
    2.1605   -0.9343    1.2451 C   0  0  0  0  0
    1.0010   -1.6766    0.5401 C   0  0  0  0  0
    0.1379   -2.3918    1.5871 C   0  0  0  0  0
    0.1155   -0.7826   -0.3270 C   0  0  0  0  0
    4.3896   -1.9183   -0.5915 C   0  0  0  0  0
    3.5634   -2.7593   -0.9075 O   0  0  0  0  0
    5.7248   -2.1930   -0.3982 N   0  0  0  0  0
    6.3682   -3.4986   -0.6648 C   0  0  0  0  0
    5.7495   -4.6569    0.1640 C   0  0  0  0  0
    5.5163   -5.7319   -0.8537 C   0  0  0  0  0
    5.8485   -5.3145   -2.1435 C   0  0  0  0  0
    6.3031   -3.8884   -2.1695 C   0  0  0  0  0
    5.7057   -6.1695   -3.2261 C   0  0  0  0  0
    5.2106   -7.4492   -2.9897 C   0  0  0  0  0
    4.8592   -7.8697   -1.7038 C   0  0  0  0  0
    5.0132   -7.0045   -0.6194 C   0  0  0  0  0
    5.0601   -8.2952   -4.0180 F   0  0  0  0  0
    7.8567   -3.3703   -0.2722 C   0  0  0  0  0
    8.7245   -4.2236   -0.3674 O   0  0  0  0  0
    8.1811   -2.1528    0.2340 O   0  0  0  0  0
    1.9812    1.7389    2.4460 H   0  0  0  0  0
    0.8075    1.8206    1.0938 H   0  0  0  0  0
    1.9212    3.1500    1.4081 H   0  0  0  0  0
    3.4803    3.3532   -0.2412 H   0  0  0  0  0
    5.1760    2.4559   -1.7736 H   0  0  0  0  0
    5.5439    0.0257   -1.9259 H   0  0  0  0  0
    1.7459   -0.3876    2.0998 H   0  0  0  0  0
    2.8268   -1.6721    1.7126 H   0  0  0  0  0
    1.4103   -2.4509   -0.1127 H   0  0  0  0  0
   -0.3949   -1.6741    2.2208 H   0  0  0  0  0
    0.7517   -3.0268    2.2346 H   0  0  0  0  0
   -0.6082   -3.0315    1.1034 H   0  0  0  0  0
   -0.3538    0.0115    0.2603 H   0  0  0  0  0
   -0.6867   -1.3717   -0.7864 H   0  0  0  0  0
    0.6860   -0.3264   -1.1417 H   0  0  0  0  0
    6.3475   -1.4506   -0.0887 H   0  0  0  0  0
    4.8034   -4.3831    0.6399 H   0  0  0  0  0
    6.4327   -5.0222    0.9391 H   0  0  0  0  0
    5.5776   -3.2860   -2.7264 H   0  0  0  0  0
    7.2759   -3.8091   -2.6681 H   0  0  0  0  0
    5.9575   -5.8636   -4.2348 H   0  0  0  0  0
    4.4620   -8.8695   -1.5605 H   0  0  0  0  0
    4.7344   -7.3201    0.3811 H   0  0  0  0  0
    9.1325   -2.2459    0.4602 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 15 25  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  2  0  0  0
 17 23  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 50  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3715759

>  <PubChem CID>
71044102

>  <Formula>
C22H24FNO3

>  <Molecular Weight>
369.436000

>  <IUPAC Name>
(2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=CC(=C1CC(C)C)C(=O)NC2(CC3=C(C2)C=C(C=C3)F)C(=O)O

>  <Isomeric SMILES>
CC1=CC=CC(=C1CC(C)C)C(=O)N[C@]2(CC3=C(C2)C=C(C=C3)F)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H24FNO3/c1-13(2)9-19-14(3)5-4-6-18(19)20(25)24-22(21(26)27)11-15-7-8-17(23)10-16(15)12-22/h4-8,10,13H,9,11-12H2,1-3H3,(H,24,25)(H,26,27)/t22-/m0/s1

>  <InChI Key>
MSOVLVYBZYSIEE-QFIPXVFZSA-N

