
 CHEMBL307554

 49 52  0  0  0  0  0  0  0  0999 V2000
   -1.1731    2.3032   -3.1989 C   0  0  0  0  0
   -2.0510    3.5054   -2.8783 C   0  0  0  0  0
   -1.3601    4.0912   -1.6691 C   0  0  0  0  0
   -0.9797    2.8966   -0.8206 C   0  0  0  0  0
   -0.7655    1.7388   -1.8201 C   0  0  0  0  0
    0.6054    0.9999   -1.7808 C   0  0  0  0  0
    1.8139    1.8905   -2.0897 C   0  0  0  0  0
    2.4709    2.6169   -1.0801 C   0  0  0  0  0
    3.5555    3.4486   -1.3749 C   0  0  0  0  0
    4.0071    3.5728   -2.6848 C   0  0  0  0  0
    3.3786    2.8612   -3.7008 C   0  0  0  0  0
    2.2976    2.0262   -3.4051 C   0  0  0  0  0
    0.7790    0.2561   -0.4106 C   0  0  0  0  0
    0.2168    0.6389    0.6116 O   0  0  0  0  0
    1.6070   -0.8534   -0.5079 N   0  0  0  0  0
    2.0129   -1.7108    0.5325 C   0  0  0  0  0
    2.6364   -2.9132    0.1710 C   0  0  0  0  0
    3.0405   -3.7824    1.1734 C   0  0  0  0  0
    2.8741   -3.4630    2.5166 C   0  0  0  0  0
    3.4604   -4.5439    3.3584 C   0  0  0  0  0
    3.6728   -5.6886    2.4362 N   0  0  0  0  0
    3.7119   -5.1104    1.0675 C   0  0  0  0  0
    2.2806   -2.2761    2.8970 C   0  0  0  0  0
    1.8395   -1.4044    1.8953 C   0  0  0  0  0
    0.5577   -0.0517   -2.7802 O   0  0  0  0  0
   -2.1503    4.9521   -1.0032 F   0  0  0  0  0
   -0.2497    4.7627   -2.0499 F   0  0  0  0  0
   -1.7078    1.5619   -3.8015 H   0  0  0  0  0
   -0.3098    2.6397   -3.7784 H   0  0  0  0  0
   -3.0731    3.1963   -2.6340 H   0  0  0  0  0
   -2.0905    4.2103   -3.7137 H   0  0  0  0  0
   -0.1107    3.1176   -0.1999 H   0  0  0  0  0
   -1.8047    2.6436   -0.1429 H   0  0  0  0  0
   -1.5289    0.9833   -1.5743 H   0  0  0  0  0
    2.1490    2.5540   -0.0418 H   0  0  0  0  0
    4.0437    4.0046   -0.5782 H   0  0  0  0  0
    4.8458    4.2249   -2.9132 H   0  0  0  0  0
    3.7253    2.9573   -4.7266 H   0  0  0  0  0
    1.8255    1.4844   -4.2229 H   0  0  0  0  0
    1.8835   -1.0940   -1.4565 H   0  0  0  0  0
    2.7920   -3.1789   -0.8696 H   0  0  0  0  0
    4.4221   -4.2216    3.7715 H   0  0  0  0  0
    2.7919   -4.8325    4.1753 H   0  0  0  0  0
    2.8271   -6.2571    2.4870 H   0  0  0  0  0
    4.7516   -4.9884    0.7480 H   0  0  0  0  0
    3.1890   -5.7705    0.3682 H   0  0  0  0  0
    2.1597   -2.0150    3.9441 H   0  0  0  0  0
    1.3851   -0.4696    2.2104 H   0  0  0  0  0
   -0.2681   -0.5463   -2.6319 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6 25  1  0  0  0
  6 13  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 39  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 24  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 22  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
 25 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL307554

>  <PubChem CID>
44309108

>  <Formula>
C21H22F2N2O2

>  <Molecular Weight>
372.416000

>  <IUPAC Name>
(2R)-2-[(1R)-3,3-difluorocyclopentyl]-N-(2,3-dihydro-1H-isoindol-5-yl)-2-hydroxy-2-phenylacetamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(CC1C(C2=CC=CC=C2)(C(=O)NC3=CC4=C(CNC4)C=C3)O)(F)F

>  <Isomeric SMILES>
C1CC(C[C@@H]1[C@@](C2=CC=CC=C2)(C(=O)NC3=CC4=C(CNC4)C=C3)O)(F)F

>  <InChI Std. ID>
InChI=1S/C21H22F2N2O2/c22-20(23)9-8-17(11-20)21(27,16-4-2-1-3-5-16)19(26)25-18-7-6-14-12-24-13-15(14)10-18/h1-7,10,17,24,27H,8-9,11-13H2,(H,25,26)/t17-,21+/m1/s1

>  <InChI Key>
AMOUHXSQTRSDEO-UTKZUKDTSA-N

