
 CHEMBL251294

 52 53  0  0  0  0  0  0  0  0999 V2000
    9.3314    5.3289   -0.3993 C   0  0  0  0  0
    8.0331    4.8738   -1.0462 C   0  0  0  0  0
    7.2011    4.0194   -0.0892 C   0  0  0  0  0
    5.8768    3.6015   -0.7325 C   0  0  0  0  0
    4.9775    2.7544    0.1809 C   0  0  0  0  0
    4.5704    3.4828    1.4362 C   0  0  0  0  0
    3.3827    4.0643    1.6809 C   0  0  0  0  0
    2.9595    4.8074    2.9141 C   0  0  0  0  0
    3.7745    4.6053    4.1893 C   0  0  0  0  0
    3.4384    5.8443    5.0093 C   0  0  0  0  0
    3.1851    6.8897    3.9507 C   0  0  0  0  0
    3.0521    8.0842    4.1616 O   0  0  0  0  0
    3.0477    6.2426    2.7218 N   0  0  0  0  0
    2.5028    6.9508    1.5685 C   0  0  0  0  0
    0.9744    7.0365    1.5942 C   0  0  0  0  0
    0.4357    7.7852    0.4000 C   0  0  0  0  0
   -0.0222    7.0931   -0.7290 C   0  0  0  0  0
   -0.5144    7.7908   -1.8355 C   0  0  0  0  0
   -0.5471    9.1901   -1.8257 C   0  0  0  0  0
   -0.0764    9.8856   -0.7067 C   0  0  0  0  0
    0.4109    9.1867    0.4000 C   0  0  0  0  0
   -1.0695    9.9726   -2.9715 C   0  0  0  0  0
   -1.0180   11.1814   -3.0943 O   0  0  0  0  0
   -1.6603    9.2014   -3.9023 O   0  0  0  0  0
    3.8203    2.3540   -0.5489 O   0  0  0  0  0
    9.9048    5.9486   -1.0958 H   0  0  0  0  0
    9.9503    4.4716   -0.1166 H   0  0  0  0  0
    9.1345    5.9226    0.4993 H   0  0  0  0  0
    8.2605    4.3042   -1.9545 H   0  0  0  0  0
    7.4581    5.7560   -1.3514 H   0  0  0  0  0
    7.0139    4.5951    0.8242 H   0  0  0  0  0
    7.7678    3.1260    0.1993 H   0  0  0  0  0
    6.0776    3.0340   -1.6508 H   0  0  0  0  0
    5.3279    4.4958   -1.0575 H   0  0  0  0  0
    5.4995    1.8345    0.4675 H   0  0  0  0  0
    5.3552    3.5311    2.1866 H   0  0  0  0  0
    2.6093    3.9974    0.9180 H   0  0  0  0  0
    1.9099    4.5641    3.1268 H   0  0  0  0  0
    4.8538    4.6051    3.9977 H   0  0  0  0  0
    3.5238    3.6763    4.7103 H   0  0  0  0  0
    2.5244    5.7029    5.5938 H   0  0  0  0  0
    4.2656    6.1374    5.6601 H   0  0  0  0  0
    2.8595    6.4686    0.6520 H   0  0  0  0  0
    2.9256    7.9634    1.5724 H   0  0  0  0  0
    0.6333    7.5292    2.5137 H   0  0  0  0  0
    0.5397    6.0295    1.6231 H   0  0  0  0  0
   -0.0053    6.0055   -0.7542 H   0  0  0  0  0
   -0.8700    7.2345   -2.6993 H   0  0  0  0  0
   -0.0924   10.9738   -0.6894 H   0  0  0  0  0
    0.7694    9.7432    1.2650 H   0  0  0  0  0
   -1.9800    9.8459   -4.5680 H   0  0  0  0  0
    3.5121    3.1259   -1.0511 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  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5 25  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 50  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 51  1  0  0  0
 25 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL251294

>  <PubChem CID>
44442327

>  <Formula>
C20H27NO4

>  <Molecular Weight>
345.439000

>  <IUPAC Name>
4-[2-[(2R)-2-[(E,3S)-3-hydroxyhept-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC(C=CC1CCC(=O)N1CCC2=CC=C(C=C2)C(=O)O)O

>  <Isomeric SMILES>
CCCC[C@@H](/C=C/[C@H]1CCC(=O)N1CCC2=CC=C(C=C2)C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C20H27NO4/c1-2-3-4-18(22)11-9-17-10-12-19(23)21(17)14-13-15-5-7-16(8-6-15)20(24)25/h5-9,11,17-18,22H,2-4,10,12-14H2,1H3,(H,24,25)/b11-9+/t17-,18-/m0/s1

>  <InChI Key>
ATUOXIPDZVUQQS-HNDWKTGHSA-N

