
 CHEMBL466102

 41 42  0  0  0  0  0  0  0  0999 V2000
    3.3474   -0.9488   -6.1114 C   0  0  0  0  0
    3.1719   -2.1542   -5.4428 C   0  0  0  0  0
    3.6645   -2.2896   -4.1472 C   0  0  0  0  0
    4.3366   -1.2612   -3.5097 N   0  0  0  0  0
    4.4872   -0.0870   -4.1797 C   0  0  0  0  0
    4.0041    0.0979   -5.4745 C   0  0  0  0  0
    5.1818    1.0750   -3.4951 C   0  0  0  0  0
    5.8757    0.7476   -2.1827 C   0  0  0  0  0
    5.2260    0.9136   -0.9428 C   0  0  0  0  0
    5.9301    0.6727    0.2397 C   0  0  0  0  0
    7.2469    0.2031    0.1976 C   0  0  0  0  0
    7.8709   -0.0113   -1.0268 C   0  0  0  0  0
    7.1954    0.2602   -2.2129 C   0  0  0  0  0
    9.4776   -0.6158   -1.0741 Cl  0  0  0  0  0
    3.9370    1.3526   -1.0023 O   0  0  0  0  0
    3.0241    1.0694    0.0602 C   0  0  0  0  0
    1.9019    0.1862   -0.4153 C   0  0  0  0  0
    1.3899   -0.8068    0.4283 C   0  0  0  0  0
    0.3127   -1.6025    0.0540 C   0  0  0  0  0
   -0.2691   -1.4031   -1.1889 C   0  0  0  0  0
    0.2081   -0.4277   -2.0522 C   0  0  0  0  0
    1.2813    0.3653   -1.6544 C   0  0  0  0  0
    1.6983    1.3343   -2.4816 F   0  0  0  0  0
   -1.3222   -2.1461   -1.5507 F   0  0  0  0  0
    1.9403   -0.9967    1.6361 F   0  0  0  0  0
    3.4603   -3.6141   -3.3979 C   0  0  0  0  0
    3.9713   -3.6511   -2.2196 O   0  0  0  0  0
    2.8348   -4.5528   -3.9632 O   0  0  0  0  0
    5.0638   -2.1721   -1.4935 Na  0  0  0  0  0
    2.9662   -0.8281   -7.1217 H   0  0  0  0  0
    2.6551   -2.9837   -5.9199 H   0  0  0  0  0
    4.1312    1.0466   -5.9875 H   0  0  0  0  0
    4.4536    1.8818   -3.3458 H   0  0  0  0  0
    5.9355    1.4838   -4.1822 H   0  0  0  0  0
    5.5018    0.8784    1.2170 H   0  0  0  0  0
    7.7856    0.0272    1.1268 H   0  0  0  0  0
    7.6980    0.1083   -3.1671 H   0  0  0  0  0
    2.6014    2.0228    0.3974 H   0  0  0  0  0
    3.5049    0.6069    0.9248 H   0  0  0  0  0
   -0.0728   -2.3634    0.7231 H   0  0  0  0  0
   -0.2561   -0.2775   -3.0208 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 15  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 37  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 25  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 24  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
M  CHG  2  28  -1  29   1
M  END

>  <Chemical Name>
CHEMBL466102

>  <PubChem CID>
23690263

>  <Formula>
C20H12ClF3NNaO3

>  <Molecular Weight>
429.755000

>  <IUPAC Name>
sodium;6-[[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC(=NC(=C1)CC2=C(C=CC(=C2)Cl)OCC3=C(C=C(C=C3F)F)F)C(=O)[O-].[Na+]

>  <Isomeric SMILES>
C1=CC(=NC(=C1)CC2=C(C=CC(=C2)Cl)OCC3=C(C=C(C=C3F)F)F)C(=O)[O-].[Na+]

>  <InChI Std. ID>
InChI=1S/C20H13ClF3NO3.Na/c21-12-4-5-19(28-10-15-16(23)8-13(22)9-17(15)24)11(6-12)7-14-2-1-3-18(25-14)20(26)27;/h1-6,8-9H,7,10H2,(H,26,27);/q;+1/p-1

>  <InChI Key>
ADMXKIIZTZAURM-UHFFFAOYSA-M

