
 CHEMBL383339

 67 68  0  0  0  0  0  0  0  0999 V2000
    1.1839   14.4303    1.1051 C   0  0  0  0  0
    2.1499   13.4455    1.4488 O   0  0  0  0  0
    1.5437   12.3082    2.0660 C   0  0  0  0  0
    2.6356   11.2973    2.4088 C   0  0  0  0  0
    2.0732   10.0518    3.0442 C   0  0  0  0  0
    1.6912    8.9619    2.2498 C   0  0  0  0  0
    1.1325    7.8105    2.8246 C   0  0  0  0  0
    0.9572    7.7603    4.2122 C   0  0  0  0  0
    1.3367    8.8396    5.0102 C   0  0  0  0  0
    1.8899    9.9808    4.4298 C   0  0  0  0  0
    0.7424    6.6453    1.9504 C   0  0  0  0  0
    1.9274    5.7423    1.5667 C   0  0  0  0  0
    2.3471    4.7994    2.7045 C   0  0  0  0  0
    3.5874    3.9713    2.3380 C   0  0  0  0  0
    3.9844    2.9855    3.4434 C   0  0  0  0  0
    2.9201    1.9191    3.6967 C   0  0  0  0  0
    3.6962    0.7665    4.3161 C   0  0  0  0  0
    5.0748    0.9222    3.7285 C   0  0  0  0  0
    5.9745    0.1037    3.8310 O   0  0  0  0  0
    5.1559    2.1823    3.1344 N   0  0  0  0  0
    6.4509    2.7535    2.7887 C   0  0  0  0  0
    7.1656    3.3452    4.0050 C   0  0  0  0  0
    8.5468    3.8874    3.6359 C   0  0  0  0  0
    9.2894    4.3949    4.8734 C   0  0  0  0  0
   10.6654    4.9531    4.5110 C   0  0  0  0  0
   11.4191    5.4159    5.7517 C   0  0  0  0  0
   12.7602    5.9744    5.3752 C   0  0  0  0  0
   13.7953    5.3427    5.2444 O   0  0  0  0  0
   12.7255    7.2989    5.1379 O   0  0  0  0  0
    1.5538    4.9556    0.4303 O   0  0  0  0  0
    1.7001   15.2673    0.6275 H   0  0  0  0  0
    0.6771   14.7982    2.0025 H   0  0  0  0  0
    0.4533   14.0221    0.3999 H   0  0  0  0  0
    0.8150   11.8655    1.3760 H   0  0  0  0  0
    1.0164   12.6245    2.9742 H   0  0  0  0  0
    3.3757   11.7584    3.0756 H   0  0  0  0  0
    3.1995   11.0365    1.5037 H   0  0  0  0  0
    1.8270    9.0114    1.1699 H   0  0  0  0  0
    0.5248    6.8807    4.6831 H   0  0  0  0  0
    1.1989    8.7935    6.0875 H   0  0  0  0  0
    2.1759   10.8162    5.0653 H   0  0  0  0  0
    0.2690    7.0362    1.0393 H   0  0  0  0  0
   -0.0449    6.0523    2.4344 H   0  0  0  0  0
    2.7833    6.3530    1.2572 H   0  0  0  0  0
    1.5135    4.1240    2.9292 H   0  0  0  0  0
    2.5642    5.3717    3.6129 H   0  0  0  0  0
    4.4159    4.6628    2.1444 H   0  0  0  0  0
    3.4177    3.4231    1.4030 H   0  0  0  0  0
    4.1927    3.5248    4.3763 H   0  0  0  0  0
    2.4700    1.5853    2.7528 H   0  0  0  0  0
    2.1140    2.2683    4.3489 H   0  0  0  0  0
    3.7631    0.8689    5.4034 H   0  0  0  0  0
    3.2644   -0.2017    4.0521 H   0  0  0  0  0
    6.3127    3.5044    2.0054 H   0  0  0  0  0
    7.0664    1.9517    2.3634 H   0  0  0  0  0
    7.2678    2.5773    4.7818 H   0  0  0  0  0
    6.5595    4.1501    4.4379 H   0  0  0  0  0
    8.4388    4.7006    2.9080 H   0  0  0  0  0
    9.1369    3.0979    3.1550 H   0  0  0  0  0
    9.4048    3.5740    5.5920 H   0  0  0  0  0
    8.6956    5.1742    5.3661 H   0  0  0  0  0
   10.5524    5.7906    3.8113 H   0  0  0  0  0
   11.2528    4.1872    3.9890 H   0  0  0  0  0
   11.5820    4.5856    6.4485 H   0  0  0  0  0
   10.8545    6.1782    6.3006 H   0  0  0  0  0
   13.6467    7.5184    4.8849 H   0  0  0  0  0
    0.7787    4.4205    0.6727 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 30  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 22 57  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 60  1  0  0  0
 24 61  1  0  0  0
 25 26  1  0  0  0
 25 62  1  0  0  0
 25 63  1  0  0  0
 26 27  1  0  0  0
 26 64  1  0  0  0
 26 65  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 66  1  0  0  0
 30 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL383339

>  <PubChem CID>
44409743

>  <Formula>
C24H37NO5

>  <Molecular Weight>
419.562000

>  <IUPAC Name>
7-[(2S)-2-[(3R)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COCCC1=CC(=CC=C1)CC(CCC2CCC(=O)N2CCCCCCC(=O)O)O

>  <Isomeric SMILES>
COCCC1=CC(=CC=C1)C[C@@H](CC[C@H]2CCC(=O)N2CCCCCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C24H37NO5/c1-30-16-14-19-7-6-8-20(17-19)18-22(26)12-10-21-11-13-23(27)25(21)15-5-3-2-4-9-24(28)29/h6-8,17,21-22,26H,2-5,9-16,18H2,1H3,(H,28,29)/t21-,22+/m0/s1

>  <InChI Key>
SHDNMDIQJRONIG-FCHUYYIVSA-N

