
 CHEMBL123722

 49 51  0  0  0  0  0  0  0  0999 V2000
    0.4079   -4.6954   -1.1684 C   0  0  0  0  0
    1.5095   -4.8855   -1.9977 C   0  0  0  0  0
    2.3236   -3.8029   -2.3547 C   0  0  0  0  0
    2.0484   -2.5049   -1.8803 C   0  0  0  0  0
    0.9276   -2.3324   -1.0429 C   0  0  0  0  0
    0.1178   -3.4203   -0.6918 C   0  0  0  0  0
    0.4805   -0.7914   -0.3847 Cl  0  0  0  0  0
    3.0855   -1.1082   -2.3461 S   0  0  0  0  0
    4.2583   -1.1680   -0.9488 C   0  0  0  0  0
    5.2664   -0.0447   -0.9869 C   0  0  0  0  0
    6.5734   -0.3889   -1.0848 N   0  0  0  0  0
    7.5083    0.5999   -1.0910 C   0  0  0  0  0
    7.1735    1.9595   -1.0006 C   0  0  0  0  0
    5.8231    2.2882   -0.8897 C   0  0  0  0  0
    4.8611    1.2813   -0.8793 C   0  0  0  0  0
    8.1865    2.8802   -0.9601 O   0  0  0  0  0
    7.9091    4.1938   -1.4572 C   0  0  0  0  0
    7.6497    5.1671   -0.3025 C   0  0  0  0  0
    7.3334    6.5998   -0.6775 C   0  0  0  0  0
    7.5317    7.1229   -1.9648 C   0  0  0  0  0
    7.2500    8.4647   -2.2381 C   0  0  0  0  0
    6.7762    9.2887   -1.2277 C   0  0  0  0  0
    6.5750    8.7991    0.0549 C   0  0  0  0  0
    6.8550    7.4581    0.3295 C   0  0  0  0  0
    6.5144   10.5761   -1.4924 F   0  0  0  0  0
    8.9073    0.1518   -1.2249 C   0  0  0  0  0
    9.2727   -1.1383   -1.3022 C   0  0  0  0  0
   10.6616   -1.5866   -1.4543 C   0  0  0  0  0
   11.0150   -2.7520   -1.4415 O   0  0  0  0  0
   11.5411   -0.5901   -1.6316 O   0  0  0  0  0
    3.6698   -4.1565   -3.3873 Cl  0  0  0  0  0
   -0.2227   -5.5386   -0.8960 H   0  0  0  0  0
    1.7325   -5.8840   -2.3688 H   0  0  0  0  0
   -0.7456   -3.2768   -0.0448 H   0  0  0  0  0
    4.7830   -2.1297   -0.9743 H   0  0  0  0  0
    3.7127   -1.1161   -0.0002 H   0  0  0  0  0
    5.4855    3.3135   -0.7931 H   0  0  0  0  0
    3.8089    1.5363   -0.7859 H   0  0  0  0  0
    7.1026    4.1942   -2.2018 H   0  0  0  0  0
    8.8145    4.5053   -1.9905 H   0  0  0  0  0
    8.5266    5.1680    0.3566 H   0  0  0  0  0
    6.8233    4.7817    0.3085 H   0  0  0  0  0
    7.9113    6.5089   -2.7769 H   0  0  0  0  0
    7.4040    8.8706   -3.2331 H   0  0  0  0  0
    6.2085    9.4606    0.8323 H   0  0  0  0  0
    6.7013    7.0858    1.3404 H   0  0  0  0  0
    9.6574    0.9364   -1.2702 H   0  0  0  0  0
    8.5452   -1.9414   -1.2540 H   0  0  0  0  0
   12.3961   -1.0566   -1.7332 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 34  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL123722

>  <PubChem CID>
11798848

>  <Formula>
C23H18Cl2FNO3S

>  <Molecular Weight>
478.359000

>  <IUPAC Name>
(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]pyridin-2-yl]prop-2-enoic acid

>  <XlogP>
6.200

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC(=C(C(=C1)Cl)SCC2=NC(=C(C=C2)OCCC3=CC=C(C=C3)F)C=CC(=O)O)Cl

>  <Isomeric SMILES>
C1=CC(=C(C(=C1)Cl)SCC2=NC(=C(C=C2)OCCC3=CC=C(C=C3)F)/C=C/C(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C23H18Cl2FNO3S/c24-18-2-1-3-19(25)23(18)31-14-17-8-10-21(20(27-17)9-11-22(28)29)30-13-12-15-4-6-16(26)7-5-15/h1-11H,12-14H2,(H,28,29)/b11-9+

>  <InChI Key>
ACPSEHAVKXKSLF-PKNBQFBNSA-N

