
 CHEMBL2413379

 75 76  0  0  0  0  0  0  0  0999 V2000
    9.2315   -4.4387    6.8282 C   0  0  0  0  0
    9.0816   -3.5094    5.6343 C   0  0  0  0  0
    9.9661   -2.2714    5.7752 C   0  0  0  0  0
    9.8015   -1.3292    4.5813 C   0  0  0  0  0
   10.7059   -0.1045    4.7183 C   0  0  0  0  0
   10.5255    0.8642    3.5479 C   0  0  0  0  0
   11.4521    2.0704    3.6966 C   0  0  0  0  0
   11.2602    3.0842    2.5674 C   0  0  0  0  0
   12.2239    4.2582    2.7377 C   0  0  0  0  0
   12.0303    5.3286    1.6634 C   0  0  0  0  0
   13.0548    6.4469    1.8427 C   0  0  0  0  0
   12.8607    7.5805    0.8395 C   0  0  0  0  0
   13.8530    8.5904    1.0340 O   0  0  0  0  0
   15.1084    8.3862    0.5312 C   0  0  0  0  0
   16.0821    9.2502    1.0314 C   0  0  0  0  0
   17.4002    9.1647    0.5865 C   0  0  0  0  0
   17.7524    8.2223   -0.3817 C   0  0  0  0  0
   16.7909    7.3506   -0.9062 C   0  0  0  0  0
   15.4681    7.4409   -0.4322 C   0  0  0  0  0
   17.0625    6.4240   -2.0208 C   0  0  0  0  0
   18.2661    6.0928   -2.5169 C   0  0  0  0  0
   18.4361    5.2748   -3.7556 C   0  0  0  0  0
   19.4709    4.6445   -3.9389 O   0  0  0  0  0
   17.3772    5.3241   -4.7966 C   0  0  0  0  0
   16.8928    4.1518   -5.3908 C   0  0  0  0  0
   15.8520    4.2287   -6.3223 C   0  0  0  0  0
   15.3203    5.4705   -6.6858 C   0  0  0  0  0
   15.8267    6.6459   -6.1207 C   0  0  0  0  0
   16.8693    6.5719   -5.1926 C   0  0  0  0  0
   15.2719    7.9834   -6.4374 C   0  0  0  0  0
   15.6865    9.0437   -6.0082 O   0  0  0  0  0
   14.1963    7.9235   -7.2402 O   0  0  0  0  0
   17.3560    2.9361   -4.9657 O   0  0  0  0  0
   17.9380    2.1503   -6.0011 C   0  0  0  0  0
   19.1882    2.7219   -6.6561 C   0  0  0  0  0
   19.2248    3.6307   -7.4723 O   0  0  0  0  0
   20.3223    2.1112   -6.2570 O   0  0  0  0  0
    8.5969   -5.3216    6.7033 H   0  0  0  0  0
    8.9362   -3.9366    7.7552 H   0  0  0  0  0
   10.2672   -4.7767    6.9353 H   0  0  0  0  0
    8.0315   -3.2092    5.5416 H   0  0  0  0  0
    9.3462   -4.0529    4.7198 H   0  0  0  0  0
   11.0158   -2.5781    5.8605 H   0  0  0  0  0
    9.7095   -1.7396    6.6998 H   0  0  0  0  0
    8.7552   -1.0088    4.5080 H   0  0  0  0  0
   10.0435   -1.8621    3.6539 H   0  0  0  0  0
   11.7531   -0.4271    4.7704 H   0  0  0  0  0
   10.4816    0.4138    5.6588 H   0  0  0  0  0
    9.4828    1.2010    3.5059 H   0  0  0  0  0
   10.7396    0.3494    2.6036 H   0  0  0  0  0
   12.4946    1.7290    3.7097 H   0  0  0  0  0
   11.2628    2.5604    4.6597 H   0  0  0  0  0
   10.2258    3.4482    2.5690 H   0  0  0  0  0
   11.4344    2.6006    1.5988 H   0  0  0  0  0
   13.2558    3.8870    2.7032 H   0  0  0  0  0
   12.0788    4.7099    3.7269 H   0  0  0  0  0
   11.0147    5.7369    1.7267 H   0  0  0  0  0
   12.1420    4.8830    0.6677 H   0  0  0  0  0
   14.0664    6.0336    1.7549 H   0  0  0  0  0
   12.9910    6.8598    2.8576 H   0  0  0  0  0
   11.8934    8.0596    1.0327 H   0  0  0  0  0
   12.8145    7.2348   -0.1982 H   0  0  0  0  0
   15.8100    9.9977    1.7726 H   0  0  0  0  0
   18.1495    9.8465    0.9804 H   0  0  0  0  0
   18.7805    8.2077   -0.7320 H   0  0  0  0  0
   14.7234    6.7745   -0.8530 H   0  0  0  0  0
   16.1659    6.0251   -2.4912 H   0  0  0  0  0
   19.2004    6.3990   -2.0609 H   0  0  0  0  0
   15.4238    3.3275   -6.7523 H   0  0  0  0  0
   14.5038    5.5085   -7.4040 H   0  0  0  0  0
   17.2686    7.4895   -4.7613 H   0  0  0  0  0
   13.9242    8.8602   -7.3383 H   0  0  0  0  0
   17.2124    1.9045   -6.7859 H   0  0  0  0  0
   18.2043    1.1856   -5.5526 H   0  0  0  0  0
   21.0361    2.6557   -6.6498 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  5 48  1  0  0  0
  6  7  1  0  0  0
  6 49  1  0  0  0
  6 50  1  0  0  0
  7  8  1  0  0  0
  7 51  1  0  0  0
  7 52  1  0  0  0
  8  9  1  0  0  0
  8 53  1  0  0  0
  8 54  1  0  0  0
  9 10  1  0  0  0
  9 55  1  0  0  0
  9 56  1  0  0  0
 10 11  1  0  0  0
 10 57  1  0  0  0
 10 58  1  0  0  0
 11 12  1  0  0  0
 11 59  1  0  0  0
 11 60  1  0  0  0
 12 13  1  0  0  0
 12 61  1  0  0  0
 12 62  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 63  1  0  0  0
 16 17  2  0  0  0
 16 64  1  0  0  0
 17 18  1  0  0  0
 17 65  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 66  1  0  0  0
 20 21  2  0  0  0
 20 67  1  0  0  0
 21 22  1  0  0  0
 21 68  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 33  1  0  0  0
 26 27  2  0  0  0
 26 69  1  0  0  0
 27 28  1  0  0  0
 27 70  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 29 71  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 72  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 73  1  0  0  0
 34 74  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2413379

>  <PubChem CID>
71654672

>  <Formula>
C30H38O7

>  <Molecular Weight>
510.627000

>  <IUPAC Name>
4-(carboxymethoxy)-3-[(E)-3-(3-dodecoxyphenyl)prop-2-enoyl]benzoic acid

>  <XlogP>
8.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCCCCCCCCOC1=CC=CC(=C1)C=CC(=O)C2=C(C=CC(=C2)C(=O)O)OCC(=O)O

>  <Isomeric SMILES>
CCCCCCCCCCCCOC1=CC=CC(=C1)/C=C/C(=O)C2=C(C=CC(=C2)C(=O)O)OCC(=O)O

>  <InChI Std. ID>
InChI=1S/C30H38O7/c1-2-3-4-5-6-7-8-9-10-11-19-36-25-14-12-13-23(20-25)15-17-27(31)26-21-24(30(34)35)16-18-28(26)37-22-29(32)33/h12-18,20-21H,2-11,19,22H2,1H3,(H,32,33)(H,34,35)/b17-15+

>  <InChI Key>
DBSKFJPBQIDDDV-BMRADRMJSA-N

