
 CHEMBL439357

 60 63  0  0  0  0  0  0  0  0999 V2000
   -0.9361   -0.9919    0.2601 C   0  0  0  0  0
   -1.2906    0.4788    0.1548 C   0  0  0  0  0
   -0.3939    0.9781   -0.9809 C   0  0  0  0  0
    0.8201    0.1244   -0.9316 N   0  0  0  0  0
    0.5569   -0.9781    0.0147 C   0  0  0  0  0
    2.0263    0.8640   -0.5288 C   0  0  0  0  0
    2.7240    1.5254   -1.6948 C   0  0  0  0  0
    2.5952    2.8976   -1.9473 C   0  0  0  0  0
    3.2490    3.4957   -3.0340 C   0  0  0  0  0
    4.0680    2.7255   -3.8531 C   0  0  0  0  0
    4.2229    1.3599   -3.5983 C   0  0  0  0  0
    3.5426    0.7619   -2.5370 C   0  0  0  0  0
    2.9717    4.8261   -3.1944 O   0  0  0  0  0
    3.3631    5.4610   -4.4352 C   0  0  0  0  0
    2.4386    5.0653   -5.6017 C   0  0  0  0  0
    2.9191    5.1905   -6.7605 O   0  0  0  0  0
    1.3035    4.5894   -5.2759 O   0  0  0  0  0
   -1.0847    0.9084   -2.3294 C   0  0  0  0  0
   -0.9233    1.6964   -3.3821 N   0  0  0  0  0
   -1.9103    1.2745   -4.2620 C   0  0  0  0  0
   -2.6197    0.2201   -3.7174 C   0  0  0  0  0
   -2.0863   -0.0145   -2.4767 O   0  0  0  0  0
   -3.7347   -0.6351   -4.1015 C   0  0  0  0  0
   -3.9472   -0.9946   -5.4396 C   0  0  0  0  0
   -5.0368   -1.7928   -5.8012 C   0  0  0  0  0
   -5.9248   -2.2464   -4.8288 C   0  0  0  0  0
   -5.7230   -1.9063   -3.4938 C   0  0  0  0  0
   -4.6338   -1.1087   -3.1328 C   0  0  0  0  0
   -2.1729    1.9521   -5.5159 C   0  0  0  0  0
   -1.1273    2.1918   -6.4150 C   0  0  0  0  0
   -1.3564    2.9231   -7.5841 C   0  0  0  0  0
   -2.6349    3.3964   -7.8736 C   0  0  0  0  0
   -3.6854    3.1451   -6.9956 C   0  0  0  0  0
   -3.4555    2.4334   -5.8155 C   0  0  0  0  0
    0.5200    3.2470   -4.1100 Na  0  0  0  0  0
   -1.1986   -1.4103    1.2341 H   0  0  0  0  0
   -1.4518   -1.5750   -0.5130 H   0  0  0  0  0
   -1.0135    0.9808    1.0910 H   0  0  0  0  0
   -2.3612    0.6385   -0.0067 H   0  0  0  0  0
   -0.1673    2.0379   -0.8072 H   0  0  0  0  0
    0.9065   -1.9319   -0.3950 H   0  0  0  0  0
    1.0609   -0.8210    0.9771 H   0  0  0  0  0
    2.7644    0.1768   -0.0887 H   0  0  0  0  0
    1.8116    1.5939    0.2643 H   0  0  0  0  0
    1.9871    3.5191   -1.2932 H   0  0  0  0  0
    4.6084    3.1480   -4.6949 H   0  0  0  0  0
    4.8764    0.7620   -4.2300 H   0  0  0  0  0
    3.6726   -0.3037   -2.3551 H   0  0  0  0  0
    4.4206    5.2865   -4.6598 H   0  0  0  0  0
    3.2453    6.5379   -4.2834 H   0  0  0  0  0
   -3.2656   -0.6657   -6.2214 H   0  0  0  0  0
   -5.1892   -2.0616   -6.8439 H   0  0  0  0  0
   -6.7722   -2.8659   -5.1113 H   0  0  0  0  0
   -6.4133   -2.2601   -2.7321 H   0  0  0  0  0
   -4.4988   -0.8506   -2.0844 H   0  0  0  0  0
   -0.1227    1.8213   -6.2281 H   0  0  0  0  0
   -0.5302    3.1362   -8.2609 H   0  0  0  0  0
   -2.8058    3.9696   -8.7819 H   0  0  0  0  0
   -4.6822    3.5172   -7.2217 H   0  0  0  0  0
   -4.2867    2.2727   -5.1319 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 18 22  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 29  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 55  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 56  1  0  0  0
 31 32  2  0  0  0
 31 57  1  0  0  0
 32 33  1  0  0  0
 32 58  1  0  0  0
 33 34  2  0  0  0
 33 59  1  0  0  0
 34 60  1  0  0  0
M  CHG  2  17  -1  35   1
M  END

>  <Chemical Name>
CHEMBL439357

>  <PubChem CID>
44416292

>  <Formula>
C28H25N2NaO4

>  <Molecular Weight>
476.508000

>  <IUPAC Name>
sodium;2-[3-[[(2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC(N(C1)CC2=CC(=CC=C2)OCC(=O)[O-])C3=NC(=C(O3)C4=CC=CC=C4)C5=CC=CC=C5.[Na+]

>  <Isomeric SMILES>
C1C[C@@H](N(C1)CC2=CC(=CC=C2)OCC(=O)[O-])C3=NC(=C(O3)C4=CC=CC=C4)C5=CC=CC=C5.[Na+]

>  <InChI Std. ID>
InChI=1S/C28H26N2O4.Na/c31-25(32)19-33-23-14-7-9-20(17-23)18-30-16-8-15-24(30)28-29-26(21-10-3-1-4-11-21)27(34-28)22-12-5-2-6-13-22;/h1-7,9-14,17,24H,8,15-16,18-19H2,(H,31,32);/q;+1/p-1/t24-;/m1./s1

>  <InChI Key>
CGJLVAQLVZMIRX-GJFSDDNBSA-M

