
 CHEMBL3245758

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.9795    2.7916   -0.5289 C   0  0  0  0  0
    2.4822    2.7295   -0.7634 C   0  0  0  0  0
    3.1245    1.6120    0.0656 C   0  0  0  0  0
    4.6560    1.4640   -0.1072 C   0  0  0  0  0
    5.4174    2.7080    0.4659 C   0  0  0  0  0
    6.1039    2.2110    1.6986 C   0  0  0  0  0
    5.9528    0.8464    1.8783 C   0  0  0  0  0
    5.1181    0.3240    0.8076 C   0  0  0  0  0
    4.8179   -0.8534    0.7147 O   0  0  0  0  0
    6.5051    0.1615    2.9445 C   0  0  0  0  0
    7.2269    0.8948    3.8861 C   0  0  0  0  0
    7.4030    2.2796    3.7129 C   0  0  0  0  0
    6.8416    2.9445    2.6128 C   0  0  0  0  0
    7.7367    0.1585    4.9206 O   0  0  0  0  0
    8.0211    0.8751    6.1164 C   0  0  0  0  0
    5.1122    1.1934   -1.5609 C   0  0  0  0  0
    4.4235    0.0205   -2.2706 C   0  0  0  0  0
    4.9235   -0.1347   -3.6825 C   0  0  0  0  0
    5.7079    0.5851   -4.2728 O   0  0  0  0  0
    4.3815   -1.2058   -4.2943 O   0  0  0  0  0
    0.5419    3.6217   -1.0922 H   0  0  0  0  0
    0.7519    2.9436    0.5311 H   0  0  0  0  0
    0.4947    1.8663   -0.8559 H   0  0  0  0  0
    2.9154    3.7003   -0.5021 H   0  0  0  0  0
    2.6637    2.5713   -1.8312 H   0  0  0  0  0
    2.6323    0.6604   -0.1744 H   0  0  0  0  0
    2.8999    1.7881    1.1271 H   0  0  0  0  0
    4.7429    3.5281    0.7288 H   0  0  0  0  0
    6.1652    3.0878   -0.2396 H   0  0  0  0  0
    6.3620   -0.9087    3.0530 H   0  0  0  0  0
    7.9878    2.8637    4.4172 H   0  0  0  0  0
    6.9861    4.0140    2.4879 H   0  0  0  0  0
    8.2488    0.1430    6.8972 H   0  0  0  0  0
    7.1536    1.4569    6.4468 H   0  0  0  0  0
    8.9010    1.5138    5.9934 H   0  0  0  0  0
    6.1957    1.0078   -1.5686 H   0  0  0  0  0
    4.9645    2.1027   -2.1586 H   0  0  0  0  0
    3.3422    0.1768   -2.3202 H   0  0  0  0  0
    4.6292   -0.9177   -1.7481 H   0  0  0  0  0
    4.7854   -1.2060   -5.1868 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  4 16  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6 13  1  0  0  0
  7 10  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 31  1  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3245758

>  <PubChem CID>
90672309

>  <Formula>
C16H20O4

>  <Molecular Weight>
276.332000

>  <IUPAC Name>
3-(5-methoxy-3-oxo-2-propyl-1H-inden-2-yl)propanoic acid

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCC1(CC2=C(C1=O)C=C(C=C2)OC)CCC(=O)O

>  <Isomeric SMILES>
CCCC1(CC2=C(C1=O)C=C(C=C2)OC)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C16H20O4/c1-3-7-16(8-6-14(17)18)10-11-4-5-12(20-2)9-13(11)15(16)19/h4-5,9H,3,6-8,10H2,1-2H3,(H,17,18)

>  <InChI Key>
VYNYYYAKTGAIMG-UHFFFAOYSA-N

