
 CHEMBL90663

 81 86  0  0  0  0  0  0  0  0999 V2000
    1.9450   -1.2348    2.4311 C   0  0  0  0  0
    1.8596   -0.3865    1.1729 C   0  0  0  0  0
    2.7821    0.8304    1.2538 C   0  0  0  0  0
    2.6323    1.7124    0.0188 C   0  0  0  0  0
    3.6176    2.8339   -0.0234 C   0  0  0  0  0
    4.7674    2.7912   -0.6872 N   0  0  0  0  0
    5.2224    4.0670   -0.6575 C   0  0  0  0  0
    4.3691    4.9163   -0.0108 C   0  0  0  0  0
    3.4189    4.0905    0.5348 N   0  0  0  0  0
    2.4093    4.4838    1.5101 C   0  0  0  0  0
    3.0320    4.8669    2.8378 C   0  0  0  0  0
    3.0344    6.2011    3.2607 C   0  0  0  0  0
    3.7083    6.5840    4.4248 C   0  0  0  0  0
    4.3729    5.6432    5.2275 C   0  0  0  0  0
    4.3039    4.2980    4.8384 C   0  0  0  0  0
    3.6598    3.9172    3.6535 C   0  0  0  0  0
    5.1021    6.0734    6.4398 C   0  0  0  0  0
    4.4046    6.8323    7.4054 C   0  0  0  0  0
    5.0196    7.2828    8.5763 C   0  0  0  0  0
    6.3532    6.9823    8.8188 C   0  0  0  0  0
    7.0705    6.2299    7.8911 C   0  0  0  0  0
    6.4576    5.7727    6.7073 C   0  0  0  0  0
    7.3103    5.0232    5.7685 C   0  0  0  0  0
    7.3532    5.1622    4.4869 N   0  0  0  0  0
    8.3296    4.2127    4.0406 O   0  0  0  0  0
    8.7901    3.5800    5.1659 C   0  0  0  0  0
    9.6314    2.6956    5.1981 O   0  0  0  0  0
    8.1610    4.0945    6.2312 N   0  0  0  0  0
    4.5445    6.3407    0.0190 C   0  0  0  0  0
    3.6890    7.1128    0.4443 O   0  0  0  0  0
    5.7647    6.7821   -0.5509 N   0  0  0  0  0
    6.6356    5.8972   -1.2057 C   0  0  0  0  0
    6.3861    4.5746   -1.2733 C   0  0  0  0  0
    5.9714    8.2369   -0.5594 C   0  0  0  0  0
    7.4003    8.7023   -0.2766 C   0  0  0  0  0
    8.3424    8.9378   -1.2908 C   0  0  0  0  0
    9.6234    9.4036   -0.9826 C   0  0  0  0  0
    9.9810    9.6422    0.3422 C   0  0  0  0  0
    9.0644    9.4009    1.3619 C   0  0  0  0  0
    7.7879    8.9256    1.0564 C   0  0  0  0  0
    5.3675    8.8558   -1.8317 C   0  0  0  0  0
    5.6755    8.5667   -2.9831 O   0  0  0  0  0
    4.4645    9.8213   -1.4862 O   0  0  0  0  0
    4.0534   10.7381   -2.5123 C   0  0  0  0  0
    2.5480   10.9356   -2.4008 C   0  0  0  0  0
    4.8020   12.0372   -2.2449 C   0  0  0  0  0
    1.6426   -0.6594    3.3120 H   0  0  0  0  0
    2.9648   -1.5986    2.5909 H   0  0  0  0  0
    1.2825   -2.1020    2.3486 H   0  0  0  0  0
    0.8227   -0.0598    1.0308 H   0  0  0  0  0
    2.1284   -0.9996    0.3049 H   0  0  0  0  0
    3.8228    0.5000    1.3597 H   0  0  0  0  0
    2.5355    1.4046    2.1521 H   0  0  0  0  0
    1.6108    2.1059   -0.0482 H   0  0  0  0  0
    2.7791    1.1018   -0.8816 H   0  0  0  0  0
    1.7096    3.6572    1.6620 H   0  0  0  0  0
    1.8385    5.3099    1.0715 H   0  0  0  0  0
    2.5535    6.9720    2.6606 H   0  0  0  0  0
    3.7331    7.6412    4.6832 H   0  0  0  0  0
    4.7829    3.5270    5.4374 H   0  0  0  0  0
    3.6892    2.8705    3.3657 H   0  0  0  0  0
    3.3550    7.0788    7.2468 H   0  0  0  0  0
    4.4537    7.8740    9.2924 H   0  0  0  0  0
    6.8380    7.3443    9.7222 H   0  0  0  0  0
    8.1233    6.0377    8.0850 H   0  0  0  0  0
    8.3109    3.7749    7.1727 H   0  0  0  0  0
    7.5199    6.3124   -1.6761 H   0  0  0  0  0
    7.0549    3.8946   -1.7874 H   0  0  0  0  0
    5.3783    8.6526    0.2678 H   0  0  0  0  0
    8.0991    8.7634   -2.3379 H   0  0  0  0  0
   10.3418    9.5818   -1.7786 H   0  0  0  0  0
   10.9752   10.0106    0.5799 H   0  0  0  0  0
    9.3419    9.5811    2.3971 H   0  0  0  0  0
    7.0894    8.7394    1.8715 H   0  0  0  0  0
    4.2902   10.3712   -3.5169 H   0  0  0  0  0
    2.2610   11.2373   -1.3876 H   0  0  0  0  0
    2.0251    9.9960   -2.6095 H   0  0  0  0  0
    2.1940   11.6929   -3.1073 H   0  0  0  0  0
    4.5975   12.4007   -1.2308 H   0  0  0  0  0
    4.5297   12.8165   -2.9612 H   0  0  0  0  0
    5.8835   11.8690   -2.2999 H   0  0  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  2  3  1  0  0  0
  2 50  1  0  0  0
  2 51  1  0  0  0
  3  4  1  0  0  0
  3 52  1  0  0  0
  3 53  1  0  0  0
  4  5  1  0  0  0
  4 54  1  0  0  0
  4 55  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  7 33  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 56  1  0  0  0
 10 57  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 58  1  0  0  0
 13 14  2  0  0  0
 13 59  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 60  1  0  0  0
 16 61  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 62  1  0  0  0
 19 20  2  0  0  0
 19 63  1  0  0  0
 20 21  1  0  0  0
 20 64  1  0  0  0
 21 22  2  0  0  0
 21 65  1  0  0  0
 22 23  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 66  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 67  1  0  0  0
 33 68  1  0  0  0
 34 41  1  0  0  0
 34 35  1  0  0  0
 34 69  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 70  1  0  0  0
 37 38  2  0  0  0
 37 71  1  0  0  0
 38 39  1  0  0  0
 38 72  1  0  0  0
 39 40  2  0  0  0
 39 73  1  0  0  0
 40 74  1  0  0  0
 41 43  1  0  0  0
 41 42  2  0  0  0
 43 44  1  0  0  0
 44 46  1  0  0  0
 44 45  1  0  0  0
 44 75  1  0  0  0
 45 76  1  0  0  0
 45 77  1  0  0  0
 45 78  1  0  0  0
 46 79  1  0  0  0
 46 80  1  0  0  0
 46 81  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL90663

>  <PubChem CID>
136026557

>  <Formula>
C36H35N5O5

>  <Molecular Weight>
617.706000

>  <IUPAC Name>
propan-2-yl 2-[2-butyl-4-oxo-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-5-yl]-2-phenylacetate

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NOC(=O)N5)C(=O)N(C=C2)C(C6=CC=CC=C6)C(=O)OC(C)C

>  <Isomeric SMILES>
CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NOC(=O)N5)C(=O)N(C=C2)C(C6=CC=CC=C6)C(=O)OC(C)C

>  <InChI Std. ID>
InChI=1S/C36H35N5O5/c1-4-5-15-30-37-29-20-21-40(31(35(43)45-23(2)3)26-11-7-6-8-12-26)34(42)32(29)41(30)22-24-16-18-25(19-17-24)27-13-9-10-14-28(27)33-38-36(44)46-39-33/h6-14,16-21,23,31H,4-5,15,22H2,1-3H3,(H,38,39,44)

>  <InChI Key>
BVCSSFYDTBHIHO-UHFFFAOYSA-N

