
 CHEMBL3718051

 55 57  0  0  0  0  0  0  0  0999 V2000
    3.5140    0.5815   -3.4362 C   0  0  0  0  0
    4.8153    0.3705   -2.6782 C   0  0  0  0  0
    5.0808    1.4860   -1.7073 C   0  0  0  0  0
    4.7854    1.4813   -0.3913 C   0  0  0  0  0
    4.0798    0.3536    0.3264 C   0  0  0  0  0
    5.0175   -0.7616    0.7729 C   0  0  0  0  0
    5.0512    2.7071    0.4025 C   0  0  0  0  0
    4.0753    3.7269    0.5500 C   0  0  0  0  0
    4.3479    4.8397    1.3716 C   0  0  0  0  0
    5.5460    4.9368    2.0702 C   0  0  0  0  0
    6.5145    3.9538    1.9121 C   0  0  0  0  0
    6.3016    2.8569    1.0575 C   0  0  0  0  0
    7.4271    1.8645    0.9174 C   0  0  0  0  0
    2.7568    3.7073   -0.1767 C   0  0  0  0  0
    2.6468    3.2604   -1.3068 O   0  0  0  0  0
    1.7039    4.2748    0.5095 N   0  0  0  0  0
    0.3053    4.3842    0.0308 C   0  0  0  0  0
    0.1664    5.0071   -1.3876 C   0  0  0  0  0
   -0.3505    3.8698   -2.2157 C   0  0  0  0  0
   -0.5295    3.8454   -3.5901 C   0  0  0  0  0
   -1.0140    2.6754   -4.1791 C   0  0  0  0  0
   -1.3180    1.5544   -3.3933 C   0  0  0  0  0
   -1.1444    1.5919   -2.0092 C   0  0  0  0  0
   -0.6578    2.7562   -1.4350 C   0  0  0  0  0
   -0.4024    3.0044    0.0172 C   0  0  0  0  0
   -0.4364    5.2944    1.0319 C   0  0  0  0  0
   -1.5935    5.6781    0.9685 O   0  0  0  0  0
    0.3190    5.6565    2.1020 O   0  0  0  0  0
    3.3540   -0.2376   -4.1448 H   0  0  0  0  0
    3.5279    1.5203   -3.9993 H   0  0  0  0  0
    2.6576    0.6056   -2.7536 H   0  0  0  0  0
    5.6496    0.3202   -3.3878 H   0  0  0  0  0
    4.7876   -0.6012   -2.1752 H   0  0  0  0  0
    5.5186    2.3811   -2.1482 H   0  0  0  0  0
    3.3108   -0.0725   -0.3290 H   0  0  0  0  0
    3.5353    0.7322    1.2008 H   0  0  0  0  0
    5.6764   -1.0936   -0.0358 H   0  0  0  0  0
    4.4375   -1.6273    1.1088 H   0  0  0  0  0
    5.6414   -0.4421    1.6114 H   0  0  0  0  0
    3.6375    5.6577    1.4625 H   0  0  0  0  0
    5.7346    5.7889    2.7180 H   0  0  0  0  0
    7.4556    4.0520    2.4512 H   0  0  0  0  0
    7.4790    1.4430   -0.0899 H   0  0  0  0  0
    7.3185    1.0605    1.6489 H   0  0  0  0  0
    8.3937    2.3516    1.0921 H   0  0  0  0  0
    1.8301    4.5312    1.4827 H   0  0  0  0  0
    1.1197    5.3756   -1.7799 H   0  0  0  0  0
   -0.5599    5.8274   -1.4194 H   0  0  0  0  0
   -0.2858    4.7084   -4.2012 H   0  0  0  0  0
   -1.1489    2.6294   -5.2566 H   0  0  0  0  0
   -1.6852    0.6480   -3.8672 H   0  0  0  0  0
   -1.3752    0.7230   -1.4015 H   0  0  0  0  0
    0.2280    2.2135    0.4372 H   0  0  0  0  0
   -1.3585    3.0173    0.5536 H   0  0  0  0  0
   -0.2893    6.2219    2.6269 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3 34  1  0  0  0
  4  7  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 14  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 25  1  0  0  0
 17 18  1  0  0  0
 17 26  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 21 22  2  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 23 24  2  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3718051

>  <PubChem CID>
59314242

>  <Formula>
C24H27NO3

>  <Molecular Weight>
377.484000

>  <IUPAC Name>
2-[[2-[(Z)-hex-3-en-3-yl]-3-methylbenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC=C(CC)C1=C(C=CC=C1C)C(=O)NC2(CC3=CC=CC=C3C2)C(=O)O

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

>  <InChI Std. ID>
InChI=1S/C24H27NO3/c1-4-9-17(5-2)21-16(3)10-8-13-20(21)22(26)25-24(23(27)28)14-18-11-6-7-12-19(18)15-24/h6-13H,4-5,14-15H2,1-3H3,(H,25,26)(H,27,28)/b17-9-

>  <InChI Key>
HYDZAARUIWGUGM-MFOYZWKCSA-N

