
 CHEMBL3322638

 76 78  0  0  0  0  0  0  0  0999 V2000
    1.8221    1.5582   -1.9729 C   0  0  0  0  0
    2.1291    2.6412   -0.9563 C   0  0  0  0  0
    3.2212    3.4692   -1.3788 O   0  0  0  0  0
    4.4745    2.9727   -1.1956 C   0  0  0  0  0
    4.7109    1.8408   -0.7944 O   0  0  0  0  0
    5.4555    3.9109   -1.4946 N   0  0  0  0  0
    6.8440    3.5640   -1.1452 C   0  0  0  0  0
    7.8800    4.4982   -1.7994 C   0  0  0  0  0
    7.5024    5.8868   -1.5354 N   0  0  0  0  0
    6.1980    6.2244   -2.1049 C   0  0  0  0  0
    5.0985    5.3379   -1.5113 C   0  0  0  0  0
    8.0653    6.4904   -0.4150 C   0  0  0  0  0
    9.1931    6.1796   -0.0221 O   0  0  0  0  0
    7.2278    7.5436    0.3446 C   0  0  0  0  0
    7.5992    7.5818    1.8376 C   0  0  0  0  0
    7.2667    6.2508    2.5287 C   0  0  0  0  0
    7.6082    6.2626    3.9890 C   0  0  0  0  0
    8.0026    7.2100    4.6469 O   0  0  0  0  0
    7.4138    5.0610    4.5658 O   0  0  0  0  0
    7.3659    8.8589   -0.2649 N   0  0  0  0  0
    6.2629    9.6430   -0.5320 C   0  0  0  0  0
    5.1097    9.2460   -0.3911 O   0  0  0  0  0
    6.5396   11.0387   -0.9835 C   0  0  0  0  0
    5.5106   11.9521   -0.9191 C   0  0  0  0  0
    5.8222   13.2477   -1.2438 C   0  0  0  0  0
    7.0650   13.5824   -1.6130 N   0  0  0  0  0
    8.0034   12.6159   -1.6868 C   0  0  0  0  0
    7.8005   11.3268   -1.3719 N   0  0  0  0  0
    9.3413   13.0269   -2.1476 C   0  0  0  0  0
    9.7961   14.3485   -1.9654 C   0  0  0  0  0
   11.0520   14.7594   -2.4208 C   0  0  0  0  0
   11.8806   13.8559   -3.0783 C   0  0  0  0  0
   11.4576   12.5433   -3.2723 C   0  0  0  0  0
   10.2037   12.1323   -2.8064 C   0  0  0  0  0
    4.8586   14.2254   -1.0444 N   0  0  0  0  0
    5.1652   15.6345   -1.3115 C   0  0  0  0  0
    4.3414   16.1162   -2.5056 C   0  0  0  0  0
    4.8617   16.4523   -0.0387 C   0  0  0  0  0
    3.4600   16.4373    0.2622 O   0  0  0  0  0
    3.1906   17.0888    1.4965 C   0  0  0  0  0
    0.9064    1.0257   -1.6997 H   0  0  0  0  0
    2.6361    0.8298   -2.0325 H   0  0  0  0  0
    1.6999    1.9859   -2.9730 H   0  0  0  0  0
    2.3240    2.2234    0.0378 H   0  0  0  0  0
    1.2602    3.3017   -0.8621 H   0  0  0  0  0
    7.0441    2.5246   -1.4274 H   0  0  0  0  0
    6.9191    3.6305   -0.0520 H   0  0  0  0  0
    8.8801    4.2743   -1.4150 H   0  0  0  0  0
    7.8947    4.3534   -2.8856 H   0  0  0  0  0
    5.9663    7.2804   -1.9713 H   0  0  0  0  0
    6.2675    6.0493   -3.1856 H   0  0  0  0  0
    4.8979    5.6162   -0.4703 H   0  0  0  0  0
    4.1716    5.4906   -2.0739 H   0  0  0  0  0
    6.1779    7.2437    0.3044 H   0  0  0  0  0
    7.0440    8.3907    2.3312 H   0  0  0  0  0
    8.6626    7.8204    1.9678 H   0  0  0  0  0
    7.8289    5.4316    2.0703 H   0  0  0  0  0
    6.1959    6.0410    2.4347 H   0  0  0  0  0
    7.6772    5.2002    5.5000 H   0  0  0  0  0
    8.2890    9.2657   -0.3964 H   0  0  0  0  0
    4.5236   11.6722   -0.5743 H   0  0  0  0  0
    9.1617   15.0740   -1.4579 H   0  0  0  0  0
   11.3770   15.7847   -2.2640 H   0  0  0  0  0
   12.8544   14.1750   -3.4409 H   0  0  0  0  0
   12.1011   11.8373   -3.7913 H   0  0  0  0  0
    9.8924   11.1036   -2.9793 H   0  0  0  0  0
    3.9142   13.9562   -1.2996 H   0  0  0  0  0
    6.2249   15.7898   -1.5440 H   0  0  0  0  0
    3.2657   15.9977   -2.3347 H   0  0  0  0  0
    4.5942   15.5445   -3.4052 H   0  0  0  0  0
    4.5382   17.1738   -2.7096 H   0  0  0  0  0
    5.1789   17.4914   -0.1849 H   0  0  0  0  0
    5.4200   16.0315    0.8071 H   0  0  0  0  0
    2.1135   17.0506    1.6789 H   0  0  0  0  0
    3.5020   18.1368    1.4512 H   0  0  0  0  0
    3.7017   16.5792    2.3193 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
 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 62  1  0  0  0
 31 32  2  0  0  0
 31 63  1  0  0  0
 32 33  1  0  0  0
 32 64  1  0  0  0
 33 34  2  0  0  0
 33 65  1  0  0  0
 34 66  1  0  0  0
 35 36  1  0  0  0
 35 67  1  0  0  0
 36 38  1  0  0  0
 36 37  1  0  0  0
 36 68  1  0  0  0
 37 69  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>
CHEMBL3322638

>  <PubChem CID>
12000684

>  <Formula>
C27H36N6O7

>  <Molecular Weight>
556.620000

>  <IUPAC Name>
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxypropan-2-ylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C27H36N6O7/c1-4-40-27(38)33-14-12-32(13-15-33)26(37)20(10-11-23(34)35)30-25(36)21-16-22(28-18(2)17-39-3)31-24(29-21)19-8-6-5-7-9-19/h5-9,16,18,20H,4,10-15,17H2,1-3H3,(H,30,36)(H,34,35)(H,28,29,31)/t18?,20-/m0/s1

>  <InChI Key>
ACCCHGARBWTJMA-IJHRGXPZSA-N

