
 CHEMBL596939

 76 78  0  0  0  0  0  0  0  0999 V2000
    9.2158   -0.5152    2.7718 C   0  0  0  0  0
    7.9322    0.2937    2.8348 C   0  0  0  0  0
    8.1195    1.6658    2.4584 O   0  0  0  0  0
    8.2879    1.9249    1.1339 C   0  0  0  0  0
    8.4214    1.0602    0.2777 O   0  0  0  0  0
    8.2950    3.2856    0.8692 N   0  0  0  0  0
    7.6003    4.2190    1.7608 C   0  0  0  0  0
    8.1010    5.6615    1.6152 C   0  0  0  0  0
    8.1759    6.0658    0.2065 N   0  0  0  0  0
    8.9584    5.1507   -0.6313 C   0  0  0  0  0
    8.4250    3.7165   -0.5254 C   0  0  0  0  0
    7.5376    7.1477   -0.3836 C   0  0  0  0  0
    7.6262    7.3591   -1.5970 O   0  0  0  0  0
    6.7559    8.1314    0.5211 C   0  0  0  0  0
    7.7246    8.9843    1.3472 C   0  0  0  0  0
    7.0065    9.8319    2.3995 C   0  0  0  0  0
    8.0021   10.5007    3.3075 C   0  0  0  0  0
    9.1822   10.7066    3.0810 O   0  0  0  0  0
    7.4511   10.8930    4.4715 O   0  0  0  0  0
    5.9282    8.9859   -0.3256 N   0  0  0  0  0
    4.5784    8.7658   -0.4838 C   0  0  0  0  0
    3.9384    7.9582    0.1787 O   0  0  0  0  0
    3.9106    9.6534   -1.4887 C   0  0  0  0  0
    2.5639    9.9224   -1.3184 C   0  0  0  0  0
    1.9884   10.8635   -2.1525 C   0  0  0  0  0
    2.7459   11.4136   -3.1846 C   0  0  0  0  0
    4.0930   11.0697   -3.3205 C   0  0  0  0  0
    4.6937   10.2155   -2.4502 N   0  0  0  0  0
    4.9361   11.5853   -4.4276 C   0  0  0  0  0
    6.0310   10.8360   -4.9053 C   0  0  0  0  0
    6.8095   11.2787   -5.9810 C   0  0  0  0  0
    6.5174   12.4880   -6.6033 C   0  0  0  0  0
    5.4548   13.2584   -6.1424 C   0  0  0  0  0
    4.6812   12.8108   -5.0657 C   0  0  0  0  0
    0.7023   11.3212   -2.0520 O   0  0  0  0  0
    0.0785   11.1405   -0.7737 C   0  0  0  0  0
   -1.0844   12.1200   -0.6431 C   0  0  0  0  0
   -0.6095   13.5689   -0.5776 C   0  0  0  0  0
    0.1539   13.7574    0.6143 O   0  0  0  0  0
    0.6570   15.0840    0.7105 C   0  0  0  0  0
    9.0569   -1.5106    3.1978 H   0  0  0  0  0
   10.0214   -0.0180    3.3201 H   0  0  0  0  0
    9.5588   -0.6429    1.7411 H   0  0  0  0  0
    7.5767    0.3104    3.8704 H   0  0  0  0  0
    7.1392   -0.1560    2.2282 H   0  0  0  0  0
    7.6922    3.9082    2.8057 H   0  0  0  0  0
    6.5365    4.1674    1.4966 H   0  0  0  0  0
    7.4615    6.3205    2.2031 H   0  0  0  0  0
    9.1177    5.7414    2.0190 H   0  0  0  0  0
    8.9696    5.4671   -1.6783 H   0  0  0  0  0
    9.9914    5.1938   -0.2647 H   0  0  0  0  0
    7.4290    3.6477   -0.9795 H   0  0  0  0  0
    9.0882    3.0338   -1.0677 H   0  0  0  0  0
    6.0950    7.5491    1.1724 H   0  0  0  0  0
    8.3066    9.6376    0.6843 H   0  0  0  0  0
    8.4614    8.3485    1.8511 H   0  0  0  0  0
    6.3605    9.1903    3.0098 H   0  0  0  0  0
    6.3945   10.6082    1.9293 H   0  0  0  0  0
    8.1923   11.3150    4.9554 H   0  0  0  0  0
    6.3781    9.4814   -1.0947 H   0  0  0  0  0
    2.0157    9.4286   -0.5257 H   0  0  0  0  0
    2.2675   12.1023   -3.8731 H   0  0  0  0  0
    6.2771    9.8789   -4.4455 H   0  0  0  0  0
    7.6398   10.6715   -6.3322 H   0  0  0  0  0
    7.1172   12.8290   -7.4434 H   0  0  0  0  0
    5.2260   14.2073   -6.6224 H   0  0  0  0  0
    3.8666   13.4554   -4.7313 H   0  0  0  0  0
    0.7854   11.3079    0.0485 H   0  0  0  0  0
   -0.3049   10.1153   -0.7154 H   0  0  0  0  0
   -1.6383   11.8790    0.2716 H   0  0  0  0  0
   -1.7597   12.0072   -1.4982 H   0  0  0  0  0
   -1.4803   14.2334   -0.5505 H   0  0  0  0  0
   -0.0025   13.8210   -1.4545 H   0  0  0  0  0
    1.2014   15.1789    1.6540 H   0  0  0  0  0
   -0.1636   15.8077    0.7061 H   0  0  0  0  0
    1.3473   15.2908   -0.1130 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  3  1  0  0  0
  2 44  1  0  0  0
  2 45  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 10 51  1  0  0  0
 11 52  1  0  0  0
 11 53  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 20  1  0  0  0
 14 15  1  0  0  0
 14 54  1  0  0  0
 15 16  1  0  0  0
 15 55  1  0  0  0
 15 56  1  0  0  0
 16 17  1  0  0  0
 16 57  1  0  0  0
 16 58  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 59  1  0  0  0
 20 21  1  0  0  0
 20 60  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 25 26  2  0  0  0
 25 35  1  0  0  0
 26 27  1  0  0  0
 26 62  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 63  1  0  0  0
 31 32  2  0  0  0
 31 64  1  0  0  0
 32 33  1  0  0  0
 32 65  1  0  0  0
 33 34  2  0  0  0
 33 66  1  0  0  0
 34 67  1  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 36 68  1  0  0  0
 36 69  1  0  0  0
 37 38  1  0  0  0
 37 70  1  0  0  0
 37 71  1  0  0  0
 38 39  1  0  0  0
 38 72  1  0  0  0
 38 73  1  0  0  0
 39 40  1  0  0  0
 40 74  1  0  0  0
 40 75  1  0  0  0
 40 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL596939

>  <PubChem CID>
45139400

>  <Formula>
C28H36N4O8

>  <Molecular Weight>
556.616000

>  <IUPAC Name>
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-methoxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCOC(=O)N1CCN(CC1)C(=O)C(CCC(=O)O)NC(=O)C2=CC(=CC(=N2)C3=CC=CC=C3)OCCCOC

>  <Isomeric SMILES>
CCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)C2=CC(=CC(=N2)C3=CC=CC=C3)OCCCOC

>  <InChI Std. ID>
InChI=1S/C28H36N4O8/c1-3-39-28(37)32-14-12-31(13-15-32)27(36)22(10-11-25(33)34)30-26(35)24-19-21(40-17-7-16-38-2)18-23(29-24)20-8-5-4-6-9-20/h4-6,8-9,18-19,22H,3,7,10-17H2,1-2H3,(H,30,35)(H,33,34)/t22-/m0/s1

>  <InChI Key>
ALRIXYXQZNUOPH-QFIPXVFZSA-N

