
 CHEMBL92771

 43 44  0  0  0  0  0  0  0  0999 V2000
    1.7011   -1.1969   -0.5772 C   0  0  0  0  0
    2.9757   -0.6538    0.0441 C   0  0  0  0  0
    3.2400    0.6225   -0.5465 O   0  0  0  0  0
    4.5275    1.0736   -0.4308 C   0  0  0  0  0
    4.7173    2.4271   -0.1031 C   0  0  0  0  0
    6.0235    2.9572   -0.0969 C   0  0  0  0  0
    7.1295    2.1413   -0.3635 C   0  0  0  0  0
    6.9210    0.8004   -0.6997 C   0  0  0  0  0
    5.6285    0.2752   -0.7495 C   0  0  0  0  0
    8.5284    2.6493   -0.3825 C   0  0  0  0  0
    9.3467    2.0899   -1.1113 O   0  0  0  0  0
    8.9889    3.8026    0.4347 C   0  0  0  0  0
    8.4218    4.1254    1.6718 C   0  0  0  0  0
    8.9006    5.2264    2.3971 C   0  0  0  0  0
    9.9724    5.9796    1.9018 C   0  0  0  0  0
   10.5635    5.6361    0.6864 C   0  0  0  0  0
   10.0733    4.5528   -0.0435 C   0  0  0  0  0
    8.2342    5.5595    3.6785 C   0  0  0  0  0
    7.2887    4.9632    4.1595 O   0  0  0  0  0
    8.7690    6.6333    4.2840 O   0  0  0  0  0
    3.5551    3.3354    0.2359 C   0  0  0  0  0
    3.0409    4.1059   -0.9752 C   0  0  0  0  0
    1.9630    5.0735   -0.5673 C   0  0  0  0  0
    1.2920    5.0513    0.4521 O   0  0  0  0  0
    1.7698    6.0316   -1.4929 O   0  0  0  0  0
    1.4650   -2.1886   -0.1811 H   0  0  0  0  0
    1.8069   -1.2689   -1.6653 H   0  0  0  0  0
    0.8579   -0.5270   -0.3816 H   0  0  0  0  0
    3.7723   -1.3844   -0.1215 H   0  0  0  0  0
    2.8405   -0.5243    1.1238 H   0  0  0  0  0
    6.1552    4.0179    0.1021 H   0  0  0  0  0
    7.7653    0.1614   -0.9530 H   0  0  0  0  0
    5.5081   -0.7518   -1.0789 H   0  0  0  0  0
    7.6176    3.5255    2.0918 H   0  0  0  0  0
   10.3597    6.8301    2.4584 H   0  0  0  0  0
   11.4067    6.2092    0.3071 H   0  0  0  0  0
   10.5446    4.2890   -0.9897 H   0  0  0  0  0
    8.2315    6.7417    5.0968 H   0  0  0  0  0
    3.8736    4.0374    1.0188 H   0  0  0  0  0
    2.7438    2.7555    0.6938 H   0  0  0  0  0
    2.6309    3.4248   -1.7289 H   0  0  0  0  0
    3.8603    4.6739   -1.4303 H   0  0  0  0  0
    1.0502    6.5833   -1.1212 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 32  1  0  0  0
  9 33  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 17 37  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 38  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
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 23 25  1  0  0  0
 23 24  2  0  0  0
 25 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL92771

>  <PubChem CID>
14739798

>  <Formula>
C19H18O6

>  <Molecular Weight>
342.347000

>  <IUPAC Name>
3-[3-(2-carboxyethyl)-4-ethoxybenzoyl]benzoic acid

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC1=C(C=C(C=C1)C(=O)C2=CC(=CC=C2)C(=O)O)CCC(=O)O

>  <Isomeric SMILES>
CCOC1=C(C=C(C=C1)C(=O)C2=CC(=CC=C2)C(=O)O)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C19H18O6/c1-2-25-16-8-6-14(10-12(16)7-9-17(20)21)18(22)13-4-3-5-15(11-13)19(23)24/h3-6,8,10-11H,2,7,9H2,1H3,(H,20,21)(H,23,24)

>  <InChI Key>
DKRKAFHYYCUKTH-UHFFFAOYSA-N

