
 CHEMBL1915860

 55 58  0  0  0  0  0  0  0  0999 V2000
    4.9456    1.3662   -0.2209 C   0  0  0  0  0
    3.8272    1.0288   -1.1673 C   0  0  0  0  0
    3.5826    1.8701   -2.2661 C   0  0  0  0  0
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    3.4095   -1.1563   -0.0126 C   0  0  0  0  0
    3.8161   -2.2346   -0.4334 O   0  0  0  0  0
    3.2194   -0.8023    1.3059 N   0  0  0  0  0
    3.5147   -1.6003    2.4399 C   0  0  0  0  0
    3.0108   -1.2237    3.6950 C   0  0  0  0  0
    3.2393   -2.0148    4.8255 C   0  0  0  0  0
    3.9934   -3.1851    4.7215 C   0  0  0  0  0
    4.5336   -3.5653    3.4885 C   0  0  0  0  0
    4.2958   -2.7596    2.3604 C   0  0  0  0  0
    5.3866   -4.8046    3.3608 C   0  0  0  0  0
    6.8195   -4.5810    3.7730 C   0  0  0  0  0
    7.2145   -4.0847    4.8167 O   0  0  0  0  0
    7.7048   -5.0367    2.8633 O   0  0  0  0  0
    2.0694    0.2170    3.8827 Cl  0  0  0  0  0
    1.1230   -1.6362   -1.7754 C   0  0  0  0  0
    2.5217    2.3764   -4.3007 O   0  0  0  0  0
    2.2599    1.6814   -5.5311 C   0  0  0  0  0
    2.7647    2.4951   -6.7312 C   0  0  0  0  0
    4.2088    2.6178   -6.6711 O   0  0  0  0  0
    4.5732    2.0465   -7.8500 C   0  0  0  0  0
    5.8651    1.9005   -8.3079 C   0  0  0  0  0
    6.0501    1.2708   -9.5421 C   0  0  0  0  0
    4.9462    0.8046  -10.2782 C   0  0  0  0  0
    3.6458    0.9694   -9.7907 C   0  0  0  0  0
    3.4929    1.5993   -8.5738 C   0  0  0  0  0
    2.3108    1.8479   -7.9485 O   0  0  0  0  0
    5.5187    2.2311   -0.5706 H   0  0  0  0  0
    5.6447    0.5286   -0.1322 H   0  0  0  0  0
    4.5444    1.6173    0.7659 H   0  0  0  0  0
    4.1943    2.7562   -2.4262 H   0  0  0  0  0
    0.9930    0.2129   -3.7221 H   0  0  0  0  0
    2.7275    0.0696    1.4927 H   0  0  0  0  0
    2.8322   -1.7276    5.7910 H   0  0  0  0  0
    4.1688   -3.7895    5.6088 H   0  0  0  0  0
    4.7497   -3.0590    1.4182 H   0  0  0  0  0
    5.3588   -5.1636    2.3247 H   0  0  0  0  0
    4.9766   -5.6168    3.9728 H   0  0  0  0  0
    8.5786   -4.8215    3.2510 H   0  0  0  0  0
    1.6892   -2.5437   -2.0033 H   0  0  0  0  0
    0.2666   -1.5984   -2.4580 H   0  0  0  0  0
    0.7183   -1.6974   -0.7593 H   0  0  0  0  0
    1.1789    1.5262   -5.6316 H   0  0  0  0  0
    2.7569    0.7016   -5.5425 H   0  0  0  0  0
    2.3489    3.5098   -6.7039 H   0  0  0  0  0
    6.7070    2.2611   -7.7282 H   0  0  0  0  0
    7.0552    1.1388   -9.9357 H   0  0  0  0  0
    5.1069    0.3120  -11.2348 H   0  0  0  0  0
    2.7884    0.6129  -10.3489 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4 23  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 22  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
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 18 20  1  0  0  0
 18 19  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1915860

>  <PubChem CID>
11374771

>  <Formula>
C25H22ClNO6

>  <Molecular Weight>
467.902000

>  <IUPAC Name>
2-[3-[[4-(1,3-benzodioxol-2-ylmethoxy)-2,6-dimethylbenzoyl]amino]-4-chlorophenyl]acetic acid

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=CC(=C1C(=O)NC2=C(C=CC(=C2)CC(=O)O)Cl)C)OCC3OC4=CC=CC=C4O3

>  <Isomeric SMILES>
CC1=CC(=CC(=C1C(=O)NC2=C(C=CC(=C2)CC(=O)O)Cl)C)OCC3OC4=CC=CC=C4O3

>  <InChI Std. ID>
InChI=1S/C25H22ClNO6/c1-14-9-17(31-13-23-32-20-5-3-4-6-21(20)33-23)10-15(2)24(14)25(30)27-19-11-16(12-22(28)29)7-8-18(19)26/h3-11,23H,12-13H2,1-2H3,(H,27,30)(H,28,29)

>  <InChI Key>
XSFZHYKNQFWKCB-UHFFFAOYSA-N

