
 CHEMBL402831

 49 51  0  0  0  0  0  0  0  0999 V2000
    4.5530   -0.8203    4.7054 C   0  0  0  0  0
    4.8214   -0.0886    3.4548 C   0  0  0  0  0
    5.9479    0.0524    2.7964 N   0  0  0  0  0
    5.5603    0.7777    1.6937 C   0  0  0  0  0
    4.2560    1.1025    1.6830 N   0  0  0  0  0
    3.7668    0.5278    2.8601 O   0  0  0  0  0
    6.4957    1.2100    0.6662 C   0  0  0  0  0
    6.6217    2.5975    0.4636 C   0  0  0  0  0
    7.4504    3.1298   -0.5172 C   0  0  0  0  0
    8.1840    2.2683   -1.3130 C   0  0  0  0  0
    8.0938    0.8871   -1.1269 C   0  0  0  0  0
    7.2482    0.3177   -0.1440 C   0  0  0  0  0
    7.1923   -1.1602   -0.0663 C   0  0  0  0  0
    7.4638   -1.8714    1.1060 C   0  0  0  0  0
    7.4040   -3.2621    1.1184 C   0  0  0  0  0
    7.1367   -3.9538   -0.0568 C   0  0  0  0  0
    6.9163   -3.3057   -1.2342 N   0  0  0  0  0
    6.9350   -1.9459   -1.2003 C   0  0  0  0  0
    7.0567   -5.4692   -0.0375 C   0  0  0  0  0
    5.6046   -5.9176   -0.2219 C   0  0  0  0  0
    7.9254   -6.0618   -1.0536 N   0  0  0  0  0
    8.3164   -7.3812   -0.9947 C   0  0  0  0  0
    8.0036   -8.1074   -0.0543 O   0  0  0  0  0
    9.2368   -7.8381   -2.1303 C   0  0  0  0  0
   10.6567   -7.9800   -1.5882 C   0  0  0  0  0
    8.7035   -9.1898   -2.6238 C   0  0  0  0  0
    7.4642   -9.0367   -3.1602 F   0  0  0  0  0
    9.4896   -9.6754   -3.6210 F   0  0  0  0  0
    8.6388  -10.1470   -1.6768 F   0  0  0  0  0
    9.2719   -6.8484   -3.1851 O   0  0  0  0  0
    7.6076   -3.9116    2.2720 F   0  0  0  0  0
    9.2078    2.8985   -2.5416 Cl  0  0  0  0  0
    5.9398    3.4624    1.2322 F   0  0  0  0  0
    4.8833   -0.2387    5.5698 H   0  0  0  0  0
    5.0892   -1.7760    4.7078 H   0  0  0  0  0
    3.4847   -1.0350    4.8202 H   0  0  0  0  0
    7.5088    4.2056   -0.6424 H   0  0  0  0  0
    8.6975    0.2397   -1.7638 H   0  0  0  0  0
    7.7243   -1.3630    2.0309 H   0  0  0  0  0
    6.7312   -1.4828   -2.1640 H   0  0  0  0  0
    7.4078   -5.8440    0.9307 H   0  0  0  0  0
    5.2088   -5.6136   -1.1969 H   0  0  0  0  0
    4.9619   -5.4854    0.5522 H   0  0  0  0  0
    5.5158   -7.0078   -0.1591 H   0  0  0  0  0
    8.1912   -5.4937   -1.8548 H   0  0  0  0  0
   11.0305   -7.0207   -1.2156 H   0  0  0  0  0
   11.3456   -8.3031   -2.3761 H   0  0  0  0  0
   10.7090   -8.7034   -0.7658 H   0  0  0  0  0
    8.4791   -6.9875   -3.7366 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  2  0  0  0
 15 31  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 18 40  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 30  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
 25 48  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 30 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL402831

>  <PubChem CID>
16726096

>  <Formula>
C20H16ClF5N4O3

>  <Molecular Weight>
490.815000

>  <IUPAC Name>
(2R)-N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoropyridin-2-yl]ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1=NC(=NO1)C2=C(C=C(C=C2C3=CC(=C(N=C3)C(C)NC(=O)C(C)(C(F)(F)F)O)F)Cl)F

>  <Isomeric SMILES>
CC1=NC(=NO1)C2=C(C=C(C=C2C3=CC(=C(N=C3)[C@@H](C)NC(=O)[C@](C)(C(F)(F)F)O)F)Cl)F

>  <InChI Std. ID>
InChI=1S/C20H16ClF5N4O3/c1-8(28-18(31)19(3,32)20(24,25)26)16-14(23)4-10(7-27-16)12-5-11(21)6-13(22)15(12)17-29-9(2)33-30-17/h4-8,32H,1-3H3,(H,28,31)/t8-,19-/m1/s1

>  <InChI Key>
RVBQIDXHOLKEKQ-LILOVNGRSA-N

