
 CHEMBL467114

 40 42  0  0  0  0  0  0  0  0999 V2000
   -0.2986    0.8678    2.5461 C   0  0  0  0  0
   -0.7954   -0.3777    2.1724 C   0  0  0  0  0
   -0.7444   -0.7743    0.8330 C   0  0  0  0  0
   -0.2073    0.0556   -0.1186 N   0  0  0  0  0
    0.2638    1.2694    0.2558 C   0  0  0  0  0
    0.2347    1.7069    1.5761 C   0  0  0  0  0
    0.7963    2.1572   -0.8455 C   0  0  0  0  0
    2.2689    2.5089   -0.7262 C   0  0  0  0  0
    2.7158    3.8397   -0.6028 C   0  0  0  0  0
    4.0914    4.0993   -0.5375 C   0  0  0  0  0
    5.0179    3.0540   -0.5804 C   0  0  0  0  0
    4.5770    1.7404   -0.6924 C   0  0  0  0  0
    3.2157    1.4640   -0.7697 C   0  0  0  0  0
    5.7270    0.4621   -0.7437 Cl  0  0  0  0  0
    1.7455    4.8102   -0.5622 O   0  0  0  0  0
    2.1733    6.1500   -0.3170 C   0  0  0  0  0
    0.9741    7.0564   -0.2102 C   0  0  0  0  0
    0.7981    7.8668    0.9164 C   0  0  0  0  0
   -0.2726    8.7481    1.0219 C   0  0  0  0  0
   -1.1869    8.8315   -0.0222 C   0  0  0  0  0
   -1.0373    8.0367   -1.1586 C   0  0  0  0  0
    0.0401    7.1501   -1.2530 C   0  0  0  0  0
   -2.5038    9.9341    0.0843 Cl  0  0  0  0  0
    1.6851    7.8167    1.9209 F   0  0  0  0  0
   -1.3139   -2.1604    0.4502 C   0  0  0  0  0
   -1.1154   -2.5927   -0.7320 O   0  0  0  0  0
   -1.9499   -2.7944    1.3602 O   0  0  0  0  0
   -0.3371    1.1758    3.5855 H   0  0  0  0  0
   -1.2257   -1.0467    2.9133 H   0  0  0  0  0
    0.6167    2.6848    1.8458 H   0  0  0  0  0
    0.1666    3.0534   -0.8853 H   0  0  0  0  0
    0.6532    1.6609   -1.8149 H   0  0  0  0  0
    4.4850    5.1073   -0.4563 H   0  0  0  0  0
    6.0807    3.2735   -0.5272 H   0  0  0  0  0
    2.8744    0.4323   -0.8621 H   0  0  0  0  0
    2.7935    6.5084   -1.1483 H   0  0  0  0  0
    2.7530    6.1888    0.6127 H   0  0  0  0  0
   -0.3755    9.3595    1.9119 H   0  0  0  0  0
   -1.7535    8.1017   -1.9741 H   0  0  0  0  0
    0.1495    6.5314   -2.1423 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>
CHEMBL467114

>  <PubChem CID>
59384235

>  <Formula>
C20H13Cl2FNO3-

>  <Molecular Weight>
405.226000

>  <IUPAC Name>
6-[[5-chloro-2-[(4-chloro-2-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)Cl)F)C(=O)[O-]

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

>  <InChI Std. ID>
InChI=1S/C20H14Cl2FNO3/c21-14-6-7-19(27-11-12-4-5-15(22)10-17(12)23)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>
HJPAXYLYYQIFCK-UHFFFAOYSA-M

