
 CHEMBL513491

 40 42  0  0  0  0  0  0  0  0999 V2000
   -0.1599    4.6428   -3.9640 C   0  0  0  0  0
   -1.1255    5.5317   -3.5050 C   0  0  0  0  0
   -1.5394    5.4803   -2.1707 C   0  0  0  0  0
   -1.0039    4.5571   -1.3107 N   0  0  0  0  0
   -0.0471    3.7102   -1.7617 C   0  0  0  0  0
    0.3845    3.7170   -3.0855 C   0  0  0  0  0
    0.5129    2.7266   -0.7604 C   0  0  0  0  0
    2.0266    2.7304   -0.6393 C   0  0  0  0  0
    2.7076    3.7892   -0.0091 C   0  0  0  0  0
    4.1051    3.7992    0.0266 C   0  0  0  0  0
    4.8315    2.7495   -0.5383 C   0  0  0  0  0
    4.1614    1.6907   -1.1433 C   0  0  0  0  0
    2.7695    1.6738   -1.1946 C   0  0  0  0  0
    5.0610    0.4102   -1.8617 Cl  0  0  0  0  0
    1.9494    4.8369    0.4305 O   0  0  0  0  0
    2.2959    5.4133    1.6923 C   0  0  0  0  0
    1.4851    6.6667    1.9599 C   0  0  0  0  0
    1.7639    7.4920    3.0646 C   0  0  0  0  0
    1.0391    8.6650    3.2883 C   0  0  0  0  0
    0.0183    9.0174    2.4153 C   0  0  0  0  0
   -0.3028    8.2110    1.3382 C   0  0  0  0  0
    0.4269    7.0410    1.1111 C   0  0  0  0  0
   -0.6628   10.1511    2.6300 F   0  0  0  0  0
    3.0135    7.0985    4.1963 Cl  0  0  0  0  0
   -2.5928    6.5009   -1.6843 C   0  0  0  0  0
   -2.8339    6.5747   -0.4355 O   0  0  0  0  0
   -3.1438    7.2340   -2.5752 O   0  0  0  0  0
    0.1651    4.6838   -4.9979 H   0  0  0  0  0
   -1.5577    6.2736   -4.1717 H   0  0  0  0  0
    1.1416    3.0227   -3.4305 H   0  0  0  0  0
    0.1614    1.7241   -1.0392 H   0  0  0  0  0
    0.0827    2.9163    0.2332 H   0  0  0  0  0
    4.6513    4.6401    0.4408 H   0  0  0  0  0
    5.9167    2.7790   -0.5225 H   0  0  0  0  0
    2.2584    0.8495   -1.6868 H   0  0  0  0  0
    3.3518    5.7002    1.7012 H   0  0  0  0  0
    2.0985    4.6792    2.4828 H   0  0  0  0  0
    1.2538    9.3091    4.1330 H   0  0  0  0  0
   -1.1243    8.4712    0.6702 H   0  0  0  0  0
    0.1373    6.4212    0.2621 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  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 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 35  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 40  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
M  CHG  1  27  -1
M  END

>  <Chemical Name>
CHEMBL513491

>  <PubChem CID>
59384284

>  <Formula>
C20H13Cl2FNO3-

>  <Molecular Weight>
405.226000

>  <IUPAC Name>
6-[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC(=NC(=C1)CC2=C(C=CC(=C2)Cl)OCC3=C(C=C(C=C3)F)Cl)C(=O)[O-]

>  <Isomeric SMILES>
C1=CC(=NC(=C1)CC2=C(C=CC(=C2)Cl)OCC3=C(C=C(C=C3)F)Cl)C(=O)[O-]

>  <InChI Std. ID>
InChI=1S/C20H14Cl2FNO3/c21-14-5-7-19(27-11-12-4-6-15(23)10-17(12)22)13(8-14)9-16-2-1-3-18(24-16)20(25)26/h1-8,10H,9,11H2,(H,25,26)/p-1

>  <InChI Key>
ATYIYCGUNFUDCG-UHFFFAOYSA-M

