
 CHEMBL514574

 48 51  0  0  0  0  0  0  0  0999 V2000
    0.0520   -1.3162    0.4611 C   0  0  0  0  0
    1.2769   -0.6781    0.5117 C   0  0  0  0  0
    1.3681    0.6469    0.0953 C   0  0  0  0  0
    0.2446    1.3786   -0.3778 C   0  0  0  0  0
   -1.0224    0.7499   -0.3777 C   0  0  0  0  0
   -1.0735   -0.6126    0.0260 C   0  0  0  0  0
   -2.2880    1.4145   -0.7665 C   0  0  0  0  0
   -2.2646    2.2242   -1.8496 N   0  0  0  0  0
   -3.4324    2.8149   -2.2206 C   0  0  0  0  0
   -4.6471    2.6026   -1.5790 C   0  0  0  0  0
   -4.6677    1.7572   -0.4813 C   0  0  0  0  0
   -3.4768    1.1711   -0.0642 C   0  0  0  0  0
   -3.4145    3.7446   -3.3878 C   0  0  0  0  0
   -4.3599    4.4098   -3.7780 O   0  0  0  0  0
   -2.2281    3.7874   -4.0250 O   0  0  0  0  0
    0.5524    2.7307   -0.9018 C   0  0  0  0  0
    0.3323    3.9248   -0.1823 C   0  0  0  0  0
    1.0090    5.0857   -0.5831 C   0  0  0  0  0
    1.7698    5.1171   -1.7548 C   0  0  0  0  0
    1.8788    3.9760   -2.5325 C   0  0  0  0  0
    1.2921    2.7910   -2.1061 C   0  0  0  0  0
    2.8090    4.0093   -3.9778 Cl  0  0  0  0  0
   -0.5163    3.8644    0.8922 O   0  0  0  0  0
   -0.9687    5.0747    1.5118 C   0  0  0  0  0
   -2.1027    5.7830    0.7968 C   0  0  0  0  0
   -3.4323    5.5219    1.1517 C   0  0  0  0  0
   -4.4955    6.2009    0.5610 C   0  0  0  0  0
   -4.2322    7.1488   -0.4162 C   0  0  0  0  0
   -2.9336    7.4281   -0.8050 C   0  0  0  0  0
   -1.8698    6.7520   -0.1947 C   0  0  0  0  0
   -5.2450    7.8215   -0.9791 F   0  0  0  0  0
   -3.7043    4.6289    2.1133 F   0  0  0  0  0
   -0.0343   -2.3587    0.7563 H   0  0  0  0  0
    2.1634   -1.2062    0.8512 H   0  0  0  0  0
    2.3473    1.1258    0.1187 H   0  0  0  0  0
   -2.0155   -1.1578   -0.0133 H   0  0  0  0  0
   -5.5557    3.0841   -1.9245 H   0  0  0  0  0
   -5.5943    1.5566    0.0493 H   0  0  0  0  0
   -3.4846    0.5244    0.8091 H   0  0  0  0  0
   -2.3659    4.4118   -4.7638 H   0  0  0  0  0
    0.9858    5.9943    0.0055 H   0  0  0  0  0
    2.2734    6.0346   -2.0472 H   0  0  0  0  0
    1.4388    1.8823   -2.6869 H   0  0  0  0  0
   -0.1434    5.7620    1.7304 H   0  0  0  0  0
   -1.3255    4.7802    2.5073 H   0  0  0  0  0
   -5.5147    6.0040    0.8688 H   0  0  0  0  0
   -2.7450    8.1750   -1.5709 H   0  0  0  0  0
   -0.8637    7.0165   -0.5019 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 16  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
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 11 38  1  0  0  0
 12 39  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 23  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 22  1  0  0  0
 21 43  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 32  1  0  0  0
 27 28  2  0  0  0
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 29 47  1  0  0  0
 30 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL514574

>  <PubChem CID>
10411538

>  <Formula>
C25H16ClF2NO3

>  <Molecular Weight>
451.854000

>  <IUPAC Name>
6-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylic acid

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C(=C1)C2=NC(=CC=C2)C(=O)O)C3=C(C=CC(=C3)Cl)OCC4=C(C=C(C=C4)F)F

>  <Isomeric SMILES>
C1=CC=C(C(=C1)C2=NC(=CC=C2)C(=O)O)C3=C(C=CC(=C3)Cl)OCC4=C(C=C(C=C4)F)F

>  <InChI Std. ID>
InChI=1S/C25H16ClF2NO3/c26-16-9-11-24(32-14-15-8-10-17(27)13-21(15)28)20(12-16)18-4-1-2-5-19(18)22-6-3-7-23(29-22)25(30)31/h1-13H,14H2,(H,30,31)

>  <InChI Key>
AIEWYKTUZZEYGB-UHFFFAOYSA-N

