
 CHEMBL3716008

 46 48  0  0  0  0  0  0  0  0999 V2000
    6.4894    3.4192    1.8046 C   0  0  0  0  0
    6.5283    2.9410    0.3903 C   0  0  0  0  0
    5.9834    3.6123   -0.6345 C   0  0  0  0  0
    6.0733    3.1324   -2.0234 C   0  0  0  0  0
    5.3214    2.0417   -2.5205 C   0  0  0  0  0
    5.5251    1.6029   -3.8419 C   0  0  0  0  0
    6.4376    2.2436   -4.6749 C   0  0  0  0  0
    7.1652    3.3288   -4.1988 C   0  0  0  0  0
    6.9966    3.7847   -2.8820 C   0  0  0  0  0
    7.8411    4.9413   -2.4088 C   0  0  0  0  0
    4.2749    1.2860   -1.7632 C   0  0  0  0  0
    4.1232    0.0827   -1.9495 O   0  0  0  0  0
    3.4499    2.0156   -0.9371 N   0  0  0  0  0
    2.3502    1.4126   -0.1572 C   0  0  0  0  0
    1.5219    2.5553    0.5075 C   0  0  0  0  0
    0.1013    2.1711    0.2504 C   0  0  0  0  0
   -1.0366    2.7981    0.7342 C   0  0  0  0  0
   -2.2833    2.2998    0.3536 C   0  0  0  0  0
   -2.3756    1.1914   -0.5004 C   0  0  0  0  0
   -1.2223    0.5737   -0.9893 C   0  0  0  0  0
    0.0112    1.0765   -0.6063 C   0  0  0  0  0
    1.3633    0.6034   -1.0490 C   0  0  0  0  0
    2.8751    0.5146    0.9872 C   0  0  0  0  0
    2.2183   -0.2506    1.6766 O   0  0  0  0  0
    4.1766    0.7112    1.2937 O   0  0  0  0  0
    6.0024    2.6733    2.4393 H   0  0  0  0  0
    5.9425    4.3621    1.9069 H   0  0  0  0  0
    7.5077    3.5738    2.1740 H   0  0  0  0  0
    7.0353    1.9935    0.2161 H   0  0  0  0  0
    5.4936    4.5711   -0.4878 H   0  0  0  0  0
    4.9578    0.7574   -4.2284 H   0  0  0  0  0
    6.5813    1.8946   -5.6950 H   0  0  0  0  0
    7.8784    3.8147   -4.8617 H   0  0  0  0  0
    8.5588    4.6024   -1.6547 H   0  0  0  0  0
    7.2127    5.7336   -1.9894 H   0  0  0  0  0
    8.4089    5.3867   -3.2325 H   0  0  0  0  0
    3.6811    2.9832   -0.7597 H   0  0  0  0  0
    1.7123    3.5272    0.0372 H   0  0  0  0  0
    1.7127    2.6412    1.5829 H   0  0  0  0  0
   -0.9661    3.6593    1.3911 H   0  0  0  0  0
   -3.1900    2.7749    0.7197 H   0  0  0  0  0
   -3.3537    0.8135   -0.7873 H   0  0  0  0  0
   -1.2955   -0.2793   -1.6569 H   0  0  0  0  0
    1.4828    0.8398   -2.1124 H   0  0  0  0  0
    1.4602   -0.4787   -0.9082 H   0  0  0  0  0
    4.3477    0.0551    2.0017 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  2  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 22  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 22 44  1  0  0  0
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 23 25  1  0  0  0
 23 24  2  0  0  0
 25 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3716008

>  <PubChem CID>
25160798

>  <Formula>
C21H21NO3

>  <Molecular Weight>
335.403000

>  <IUPAC Name>
2-[[3-methyl-2-[(E)-prop-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC=CC1=C(C=CC=C1C)C(=O)NC2(CC3=CC=CC=C3C2)C(=O)O

>  <Isomeric SMILES>
C/C=C/C1=C(C=CC=C1C)C(=O)NC2(CC3=CC=CC=C3C2)C(=O)O

>  <InChI Std. ID>
InChI=1S/C21H21NO3/c1-3-7-17-14(2)8-6-11-18(17)19(23)22-21(20(24)25)12-15-9-4-5-10-16(15)13-21/h3-11H,12-13H2,1-2H3,(H,22,23)(H,24,25)/b7-3+

>  <InChI Key>
YTFNGIWSLSXQTE-XVNBXDOJSA-N

