
 CHEMBL3964577

 50 52  0  0  0  0  0  0  0  0999 V2000
    2.7502    0.1646   -1.9949 C   0  0  0  0  0
    3.4215    0.1008   -0.6476 C   0  0  0  0  0
    3.1195   -0.9228    0.2795 C   0  0  0  0  0
    3.8207   -0.9756    1.5094 C   0  0  0  0  0
    4.7357    0.0528    1.8315 C   0  0  0  0  0
    5.0061    1.0677    0.9146 C   0  0  0  0  0
    4.3533    1.0910   -0.3144 C   0  0  0  0  0
    5.3867   -0.0558    3.0358 O   0  0  0  0  0
    5.6577    1.1508    3.7320 C   0  0  0  0  0
    4.4327    1.7993    4.3505 C   0  0  0  0  0
    3.8208    2.7612    3.9124 O   0  0  0  0  0
    4.0455    1.2073    5.5002 O   0  0  0  0  0
    3.6001   -2.0801    2.5130 C   0  0  0  0  0
    2.1473   -1.8788   -0.0932 N   0  0  0  0  0
    0.8867   -1.8659    0.6578 C   0  0  0  0  0
    0.0481   -0.6460    0.3912 C   0  0  0  0  0
   -0.8031   -0.5916   -0.7110 C   0  0  0  0  0
   -1.5834    0.5314   -0.9611 C   0  0  0  0  0
   -1.5244    1.6254   -0.0943 C   0  0  0  0  0
   -0.6839    1.6121    1.0323 C   0  0  0  0  0
    0.1029    0.4650    1.2516 C   0  0  0  0  0
   -0.6341    2.7546    1.9642 C   0  0  0  0  0
   -1.8118    3.3530    2.4424 C   0  0  0  0  0
   -1.7518    4.4216    3.3331 C   0  0  0  0  0
   -0.5355    4.9235    3.7743 C   0  0  0  0  0
    0.6441    4.3461    3.3144 C   0  0  0  0  0
    0.5930    3.2735    2.4171 C   0  0  0  0  0
   -2.8909    4.9714    3.7769 F   0  0  0  0  0
   -0.8934   -1.6373   -1.5452 F   0  0  0  0  0
    1.7341    0.5542   -1.8958 H   0  0  0  0  0
    2.7223   -0.8228   -2.4665 H   0  0  0  0  0
    3.2981    0.8226   -2.6784 H   0  0  0  0  0
    5.7468    1.8354    1.1057 H   0  0  0  0  0
    4.5878    1.8821   -1.0231 H   0  0  0  0  0
    6.2053    1.8866    3.1354 H   0  0  0  0  0
    6.3408    0.9037    4.5535 H   0  0  0  0  0
    3.2518    1.7089    5.7787 H   0  0  0  0  0
    3.2141   -2.9916    2.0484 H   0  0  0  0  0
    2.8963   -1.7477    3.2831 H   0  0  0  0  0
    4.5397   -2.3713    2.9950 H   0  0  0  0  0
    2.5691   -2.8033   -0.0306 H   0  0  0  0  0
    1.0496   -1.9800    1.7349 H   0  0  0  0  0
    0.3126   -2.7545    0.3652 H   0  0  0  0  0
   -2.2336    0.5489   -1.8298 H   0  0  0  0  0
   -2.1356    2.4987   -0.3135 H   0  0  0  0  0
    0.7680    0.4272    2.1138 H   0  0  0  0  0
   -2.7889    2.9864    2.1409 H   0  0  0  0  0
   -0.5152    5.7569    4.4688 H   0  0  0  0  0
    1.6087    4.7234    3.6468 H   0  0  0  0  0
    1.5333    2.8491    2.0658 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 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 12  1  0  0  0
 10 11  2  0  0  0
 12 37  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 29  1  0  0  0
 18 19  2  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3964577

>  <PubChem CID>
89443813

>  <Formula>
C23H21F2NO3

>  <Molecular Weight>
397.422000

>  <IUPAC Name>
2-[3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]-2,4-dimethylphenoxy]acetic acid

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C(=C(C=C1)OCC(=O)O)C)NCC2=C(C=CC(=C2)C3=CC(=CC=C3)F)F

>  <Isomeric SMILES>
CC1=C(C(=C(C=C1)OCC(=O)O)C)NCC2=C(C=CC(=C2)C3=CC(=CC=C3)F)F

>  <InChI Std. ID>
InChI=1S/C23H21F2NO3/c1-14-6-9-21(29-13-22(27)28)15(2)23(14)26-12-18-10-17(7-8-20(18)25)16-4-3-5-19(24)11-16/h3-11,26H,12-13H2,1-2H3,(H,27,28)

>  <InChI Key>
CLMWSKDETXLTLV-UHFFFAOYSA-N

