
 CHEMBL413711

 75 79  0  0  0  0  0  0  0  0999 V2000
    5.4615   -0.1069    3.5093 C   0  0  0  0  0
    5.7913   -0.3739    2.0415 C   0  0  0  0  0
    4.6645   -1.1641    1.3792 C   0  0  0  0  0
    6.1929    0.8897    1.2473 C   0  0  0  0  0
    5.0954    1.9144    0.8900 C   0  0  0  0  0
    4.4126    2.5527    2.1091 C   0  0  0  0  0
    3.1866    2.5993    2.2053 O   0  0  0  0  0
    5.2491    3.0952    3.0560 N   0  0  0  0  0
    4.7119    3.6627    4.2706 C   0  0  0  0  0
    5.7628    4.2729    5.1609 C   0  0  0  0  0
    5.4884    5.4804    5.8211 C   0  0  0  0  0
    6.4245    6.0506    6.6853 C   0  0  0  0  0
    7.6461    5.4191    6.9040 C   0  0  0  0  0
    7.9266    4.2109    6.2698 C   0  0  0  0  0
    6.9862    3.6338    5.4134 C   0  0  0  0  0
    5.6494    2.9186   -0.0149 N   0  0  0  0  0
    5.4970    4.3897    0.0222 C   0  0  0  0  0
    5.6400    4.3721   -1.5305 C   0  0  0  0  0
    5.4509    2.8477   -1.3662 C   0  0  0  0  0
    5.1643    1.9154   -2.0791 O   0  0  0  0  0
    4.6237    5.1252   -2.3031 N   0  0  0  0  0
    3.3947    4.5924   -2.8239 C   0  0  0  0  0
    3.3721    5.2253   -4.2076 C   0  0  0  0  0
    4.0876    6.4567   -4.0427 O   0  0  0  0  0
    4.9627    6.2632   -3.0073 C   0  0  0  0  0
    5.9259    6.9795   -2.7914 O   0  0  0  0  0
    2.2143    4.9628   -1.9359 C   0  0  0  0  0
    1.8335    4.0916   -0.9017 C   0  0  0  0  0
    0.7547    4.3954   -0.0668 C   0  0  0  0  0
    0.0303    5.5689   -0.2572 C   0  0  0  0  0
    0.3963    6.4502   -1.2692 C   0  0  0  0  0
    1.4863    6.1564   -2.0923 C   0  0  0  0  0
    6.5870    5.0381    0.8053 C   0  0  0  0  0
    7.8903    4.7952    0.5810 C   0  0  0  0  0
    9.0108    5.3858    1.3330 C   0  0  0  0  0
   10.2541    4.7363    1.3003 C   0  0  0  0  0
   11.3580    5.2650    1.9752 C   0  0  0  0  0
   11.2347    6.4556    2.6857 C   0  0  0  0  0
   10.0114    7.1204    2.7141 C   0  0  0  0  0
    8.9081    6.5924    2.0364 C   0  0  0  0  0
    6.2301    0.5143    3.9790 H   0  0  0  0  0
    5.4187   -1.0496    4.0664 H   0  0  0  0  0
    4.4895    0.3785    3.6322 H   0  0  0  0  0
    6.6786   -1.0223    2.0421 H   0  0  0  0  0
    3.7214   -0.6091    1.3820 H   0  0  0  0  0
    4.4937   -2.1063    1.9123 H   0  0  0  0  0
    4.9183   -1.4104    0.3432 H   0  0  0  0  0
    6.6380    0.5408    0.3034 H   0  0  0  0  0
    7.0138    1.3917    1.7762 H   0  0  0  0  0
    4.3042    1.3893    0.3396 H   0  0  0  0  0
    6.2328    3.2155    2.8456 H   0  0  0  0  0
    4.1844    2.8715    4.8165 H   0  0  0  0  0
    3.9694    4.4147    3.9785 H   0  0  0  0  0
    4.5352    5.9844    5.6718 H   0  0  0  0  0
    6.1973    6.9853    7.1911 H   0  0  0  0  0
    8.3758    5.8637    7.5753 H   0  0  0  0  0
    8.8767    3.7136    6.4479 H   0  0  0  0  0
    7.2188    2.6776    4.9513 H   0  0  0  0  0
    4.5067    4.6963    0.3786 H   0  0  0  0  0
    6.6456    4.5833   -1.9196 H   0  0  0  0  0
    3.4264    3.5054   -2.9386 H   0  0  0  0  0
    3.9300    4.6214   -4.9337 H   0  0  0  0  0
    2.3727    5.4089   -4.6122 H   0  0  0  0  0
    2.3724    3.1619   -0.7301 H   0  0  0  0  0
    0.4833    3.7120    0.7347 H   0  0  0  0  0
   -0.8145    5.7995    0.3869 H   0  0  0  0  0
   -0.1627    7.3706   -1.4179 H   0  0  0  0  0
    1.7496    6.8836   -2.8582 H   0  0  0  0  0
    6.2638    5.7098    1.5947 H   0  0  0  0  0
    8.1907    4.1032   -0.2043 H   0  0  0  0  0
   10.3792    3.8082    0.7470 H   0  0  0  0  0
   12.3142    4.7492    1.9402 H   0  0  0  0  0
   12.0922    6.8703    3.2088 H   0  0  0  0  0
    9.9141    8.0571    3.2568 H   0  0  0  0  0
    7.9761    7.1505    2.0585 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  3 47  1  0  0  0
  4  5  1  0  0  0
  4 48  1  0  0  0
  4 49  1  0  0  0
  5 16  1  0  0  0
  5  6  1  0  0  0
  5 50  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 51  1  0  0  0
  9 10  1  0  0  0
  9 52  1  0  0  0
  9 53  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 54  1  0  0  0
 12 13  2  0  0  0
 12 55  1  0  0  0
 13 14  1  0  0  0
 13 56  1  0  0  0
 14 15  2  0  0  0
 14 57  1  0  0  0
 15 58  1  0  0  0
 16 19  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 17 59  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 18 60  1  0  0  0
 19 20  2  0  0  0
 21 25  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 27  1  0  0  0
 22 61  1  0  0  0
 23 24  1  0  0  0
 23 62  1  0  0  0
 23 63  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 64  1  0  0  0
 29 30  2  0  0  0
 29 65  1  0  0  0
 30 31  1  0  0  0
 30 66  1  0  0  0
 31 32  2  0  0  0
 31 67  1  0  0  0
 32 68  1  0  0  0
 33 34  2  0  0  0
 33 69  1  0  0  0
 34 35  1  0  0  0
 34 70  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 71  1  0  0  0
 37 38  2  0  0  0
 37 72  1  0  0  0
 38 39  1  0  0  0
 38 73  1  0  0  0
 39 40  2  0  0  0
 39 74  1  0  0  0
 40 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL413711

>  <PubChem CID>
44428427

>  <Formula>
C33H35N3O4

>  <Molecular Weight>
537.660000

>  <IUPAC Name>
(2S)-N-benzyl-4-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)CC(C(=O)NCC1=CC=CC=C1)N2C(C(C2=O)N3C(COC3=O)C4=CC=CC=C4)C=CC5=CC=CC=C5

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)NCC1=CC=CC=C1)N2[C@@H]([C@@H](C2=O)N3[C@H](COC3=O)C4=CC=CC=C4)/C=C/C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C33H35N3O4/c1-23(2)20-28(31(37)34-21-25-14-8-4-9-15-25)35-27(19-18-24-12-6-3-7-13-24)30(32(35)38)36-29(22-40-33(36)39)26-16-10-5-11-17-26/h3-19,23,27-30H,20-22H2,1-2H3,(H,34,37)/b19-18+/t27-,28+,29-,30+/m1/s1

>  <InChI Key>
BLROIBUSJWTSHJ-PEINLMMJSA-N

