
 CHEMBL2431716

 80 83  0  0  0  0  0  0  0  0999 V2000
   -0.1309    0.7899   -1.2927 C   0  0  0  0  0
    1.2969    0.4794   -0.8625 C   0  0  0  0  0
    2.0595    1.6844   -0.2614 C   0  0  0  0  0
    1.3027    2.2742    0.9380 C   0  0  0  0  0
    3.5105    1.2997    0.1511 C   0  0  0  0  0
    4.2908    0.7952   -1.0916 C   0  0  0  0  0
    4.7485    1.6235   -1.8900 O   0  0  0  0  0
    4.3248   -0.5830   -1.3561 N   0  0  0  0  0
    4.4590   -1.5547   -0.2676 C   0  0  0  0  0
    4.1390   -2.9841   -0.7013 C   0  0  0  0  0
    4.9446   -3.4206   -1.9399 C   0  0  0  0  0
    4.6453   -2.3945   -3.0476 C   0  0  0  0  0
    4.9498   -0.9580   -2.6209 C   0  0  0  0  0
    6.4175   -3.7038   -1.6445 C   0  0  0  0  0
    6.7592   -4.5830   -0.6004 C   0  0  0  0  0
    8.0934   -4.8661   -0.2935 C   0  0  0  0  0
    9.1174   -4.2902   -1.0369 C   0  0  0  0  0
    8.8048   -3.4493   -2.0983 C   0  0  0  0  0
    7.4696   -3.1710   -2.4065 C   0  0  0  0  0
    4.2324    2.4754    0.6627 N   0  0  0  0  0
    5.2269    2.3273    1.6091 C   0  0  0  0  0
    5.4873    1.2452    2.1359 O   0  0  0  0  0
    5.9122    3.6427    2.0467 C   0  0  0  0  0
    5.1980    4.1870    3.3018 C   0  0  0  0  0
    5.6303    5.6023    3.7766 C   0  0  0  0  0
    4.6902    6.1084    4.8929 C   0  0  0  0  0
    4.9048    5.3957    6.2310 C   0  0  0  0  0
    6.3644    5.4267    6.6787 C   0  0  0  0  0
    7.3127    4.9513    5.5823 C   0  0  0  0  0
    7.0767    5.7258    4.2881 C   0  0  0  0  0
    7.3042    3.3345    2.3244 N   0  0  0  0  0
    8.3328    3.7315    1.5009 C   0  0  0  0  0
    8.1327    4.3316    0.4495 O   0  0  0  0  0
    9.6514    3.4620    2.0178 C   0  0  0  0  0
   10.8992    3.8381    1.5759 C   0  0  0  0  0
   11.7758    3.3530    2.5600 C   0  0  0  0  0
   11.1303    2.7053    3.5327 N   0  0  0  0  0
    9.7889    2.7752    3.1898 O   0  0  0  0  0
   -0.5463   -0.0587   -1.8463 H   0  0  0  0  0
   -0.1636    1.6675   -1.9457 H   0  0  0  0  0
   -0.7814    0.9667   -0.4317 H   0  0  0  0  0
    1.8208    0.1234   -1.7557 H   0  0  0  0  0
    1.2838   -0.3514   -0.1473 H   0  0  0  0  0
    2.1128    2.4650   -1.0335 H   0  0  0  0  0
    1.1758    1.5272    1.7284 H   0  0  0  0  0
    0.3125    2.6364    0.6458 H   0  0  0  0  0
    1.8319    3.1326    1.3633 H   0  0  0  0  0
    3.4779    0.5611    0.9503 H   0  0  0  0  0
    3.7845   -1.3061    0.5528 H   0  0  0  0  0
    5.4821   -1.4788    0.1187 H   0  0  0  0  0
    4.2830   -3.6624    0.1462 H   0  0  0  0  0
    3.0692   -3.0383   -0.9485 H   0  0  0  0  0
    4.5337   -4.3813   -2.2823 H   0  0  0  0  0
    5.1754   -2.6388   -3.9754 H   0  0  0  0  0
    3.5749   -2.4578   -3.2915 H   0  0  0  0  0
    6.0253   -0.7841   -2.5179 H   0  0  0  0  0
    4.5937   -0.2821   -3.4077 H   0  0  0  0  0
    5.9869   -5.0705   -0.0105 H   0  0  0  0  0
    8.3309   -5.5396    0.5258 H   0  0  0  0  0
   10.1555   -4.5036   -0.7974 H   0  0  0  0  0
    9.5995   -3.0072   -2.6937 H   0  0  0  0  0
    7.2862   -2.5251   -3.2598 H   0  0  0  0  0
    4.3654    3.2233   -0.0116 H   0  0  0  0  0
    5.8428    4.3730    1.2335 H   0  0  0  0  0
    5.3037    3.4636    4.1195 H   0  0  0  0  0
    4.1221    4.2253    3.0818 H   0  0  0  0  0
    5.5198    6.2792    2.9194 H   0  0  0  0  0
    3.6427    6.0067    4.5859 H   0  0  0  0  0
    4.8653    7.1832    5.0391 H   0  0  0  0  0
    4.2820    5.8689    6.9989 H   0  0  0  0  0
    4.5694    4.3556    6.1552 H   0  0  0  0  0
    6.6325    6.4520    6.9647 H   0  0  0  0  0
    6.4917    4.8067    7.5737 H   0  0  0  0  0
    8.3493    5.0913    5.9108 H   0  0  0  0  0
    7.1805    3.8764    5.4147 H   0  0  0  0  0
    7.2897    6.7867    4.4781 H   0  0  0  0  0
    7.8022    5.4282    3.5320 H   0  0  0  0  0
    7.5089    2.6894    3.0800 H   0  0  0  0  0
   11.1237    4.4103    0.6885 H   0  0  0  0  0
   12.8513    3.4480    2.6196 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5 20  1  0  0  0
  5  6  1  0  0  0
  5 48  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
  9 50  1  0  0  0
 10 11  1  0  0  0
 10 51  1  0  0  0
 10 52  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 53  1  0  0  0
 12 13  1  0  0  0
 12 54  1  0  0  0
 12 55  1  0  0  0
 13 56  1  0  0  0
 13 57  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 58  1  0  0  0
 16 17  2  0  0  0
 16 59  1  0  0  0
 17 18  1  0  0  0
 17 60  1  0  0  0
 18 19  2  0  0  0
 18 61  1  0  0  0
 19 62  1  0  0  0
 20 21  1  0  0  0
 20 63  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 31  1  0  0  0
 23 24  1  0  0  0
 23 64  1  0  0  0
 24 25  1  0  0  0
 24 65  1  0  0  0
 24 66  1  0  0  0
 25 30  1  0  0  0
 25 26  1  0  0  0
 25 67  1  0  0  0
 26 27  1  0  0  0
 26 68  1  0  0  0
 26 69  1  0  0  0
 27 28  1  0  0  0
 27 70  1  0  0  0
 27 71  1  0  0  0
 28 29  1  0  0  0
 28 72  1  0  0  0
 28 73  1  0  0  0
 29 30  1  0  0  0
 29 74  1  0  0  0
 29 75  1  0  0  0
 30 76  1  0  0  0
 30 77  1  0  0  0
 31 32  1  0  0  0
 31 78  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  2  0  0  0
 34 38  1  0  0  0
 35 36  1  0  0  0
 35 79  1  0  0  0
 36 37  2  0  0  0
 36 80  1  0  0  0
 37 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2431716

>  <PubChem CID>
56640042

>  <Formula>
C30H42N4O4

>  <Molecular Weight>
522.690000

>  <IUPAC Name>
N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(4-phenylpiperidin-1-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC(C)C(C(=O)N1CCC(CC1)C2=CC=CC=C2)NC(=O)C(CC3CCCCC3)NC(=O)C4=CC=NO4

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N1CCC(CC1)C2=CC=CC=C2)NC(=O)[C@H](CC3CCCCC3)NC(=O)C4=CC=NO4

>  <InChI Std. ID>
InChI=1S/C30H42N4O4/c1-3-21(2)27(30(37)34-18-15-24(16-19-34)23-12-8-5-9-13-23)33-28(35)25(20-22-10-6-4-7-11-22)32-29(36)26-14-17-31-38-26/h5,8-9,12-14,17,21-22,24-25,27H,3-4,6-7,10-11,15-16,18-20H2,1-2H3,(H,32,36)(H,33,35)/t21-,25-,27-/m0/s1

>  <InChI Key>
GIXATDRQTJETRE-NOOLENRPSA-N

