
 CHEMBL177195

 81 84  0  0  0  0  0  0  0  0999 V2000
    1.3007    4.1040   -0.0464 C   0  0  0  0  0
    2.7346    3.5716   -0.0262 C   0  0  0  0  0
    2.8305    2.1882   -0.6883 C   0  0  0  0  0
    2.8021    2.2386   -2.2164 C   0  0  0  0  0
    3.8526    3.1948   -2.7849 C   0  0  0  0  0
    3.6972    4.5944   -2.1761 C   0  0  0  0  0
    3.7161    4.5785   -0.6457 C   0  0  0  0  0
    5.1947    2.6781   -2.5486 N   0  0  0  0  0
    6.0402    2.2920   -3.5447 C   0  0  0  0  0
    5.7575    2.2772   -4.7370 O   0  0  0  0  0
    7.2734    1.9621   -3.0609 N   0  0  0  0  0
    8.3576    1.5689   -3.9561 C   0  0  0  0  0
    9.7137    2.0555   -3.4224 C   0  0  0  0  0
    9.9118    3.5904   -3.4923 C   0  0  0  0  0
    9.0775    4.3628   -2.4655 C   0  0  0  0  0
   11.3905    3.9331   -3.2826 C   0  0  0  0  0
    8.2882    0.0270   -4.0635 C   0  0  0  0  0
    9.0158   -0.7248   -3.4218 O   0  0  0  0  0
    7.2445   -0.4259   -4.8438 N   0  0  0  0  0
    6.9423   -1.8424   -5.0255 C   0  0  0  0  0
    5.4818   -2.1086   -5.4477 C   0  0  0  0  0
    5.0387   -1.5126   -6.7580 C   0  0  0  0  0
    4.7160   -0.1891   -6.9868 C   0  0  0  0  0
    4.3664   -0.0405   -8.3013 N   0  0  0  0  0
    4.3980   -1.2588   -8.9422 C   0  0  0  0  0
    4.0985   -1.6065  -10.2694 C   0  0  0  0  0
    4.1746   -2.9543  -10.6300 C   0  0  0  0  0
    4.5448   -3.9208   -9.7007 C   0  0  0  0  0
    4.8662   -3.5599   -8.3868 C   0  0  0  0  0
    4.7952   -2.2063   -7.9917 C   0  0  0  0  0
    3.9855    1.2172   -8.9047 C   0  0  0  0  0
    7.9301   -2.4802   -5.9579 C   0  0  0  0  0
    8.3086   -2.1174   -7.1755 N   0  0  0  0  0
    9.2500   -3.0784   -7.5246 C   0  0  0  0  0
    9.4167   -3.9676   -6.4886 C   0  0  0  0  0
    8.5590   -3.6063   -5.4888 O   0  0  0  0  0
   10.2755   -5.1427   -6.2577 C   0  0  0  0  0
    9.9157   -3.0662   -8.8131 C   0  0  0  0  0
   10.7615   -3.8715   -9.1710 O   0  0  0  0  0
    9.4865   -2.0435   -9.5967 O   0  0  0  0  0
    1.2342    5.0473    0.5063 H   0  0  0  0  0
    0.6198    3.3935    0.4366 H   0  0  0  0  0
    0.9378    4.2819   -1.0629 H   0  0  0  0  0
    3.0066    3.4514    1.0314 H   0  0  0  0  0
    2.0205    1.5411   -0.3325 H   0  0  0  0  0
    3.7643    1.7094   -0.3669 H   0  0  0  0  0
    2.9596    1.2287   -2.6143 H   0  0  0  0  0
    1.8071    2.5565   -2.5513 H   0  0  0  0  0
    3.6993    3.2738   -3.8677 H   0  0  0  0  0
    4.4964    5.2527   -2.5386 H   0  0  0  0  0
    2.7517    5.0312   -2.5199 H   0  0  0  0  0
    4.7301    4.3348   -0.3060 H   0  0  0  0  0
    3.5087    5.5883   -0.2717 H   0  0  0  0  0
    5.5612    2.7033   -1.6106 H   0  0  0  0  0
    7.3201    1.6145   -2.1160 H   0  0  0  0  0
    8.1931    1.9866   -4.9560 H   0  0  0  0  0
   10.5009    1.5777   -4.0205 H   0  0  0  0  0
    9.8636    1.7120   -2.3899 H   0  0  0  0  0
    9.6297    3.9398   -4.4939 H   0  0  0  0  0
    9.2290    3.9722   -1.4537 H   0  0  0  0  0
    8.0108    4.3234   -2.6960 H   0  0  0  0  0
    9.3498    5.4238   -2.4605 H   0  0  0  0  0
   11.7546    3.5497   -2.3233 H   0  0  0  0  0
   11.5465    5.0173   -3.2949 H   0  0  0  0  0
   12.0052    3.5024   -4.0792 H   0  0  0  0  0
    6.7084    0.2589   -5.3711 H   0  0  0  0  0
    7.0751   -2.3087   -4.0391 H   0  0  0  0  0
    4.8162   -1.7180   -4.6654 H   0  0  0  0  0
    5.3104   -3.1931   -5.4732 H   0  0  0  0  0
    4.7059    0.6638   -6.3206 H   0  0  0  0  0
    3.8027   -0.8602  -10.9991 H   0  0  0  0  0
    3.9332   -3.2492  -11.6485 H   0  0  0  0  0
    4.5853   -4.9649   -9.9973 H   0  0  0  0  0
    5.1530   -4.3282   -7.6750 H   0  0  0  0  0
    3.7258    1.9325   -8.1199 H   0  0  0  0  0
    3.1163    1.0577   -9.5478 H   0  0  0  0  0
    4.8343    1.5865   -9.4851 H   0  0  0  0  0
   10.1490   -5.5349   -5.2425 H   0  0  0  0  0
   11.3303   -4.8768   -6.3846 H   0  0  0  0  0
   10.0340   -5.9411   -6.9633 H   0  0  0  0  0
    8.7868   -1.5594   -9.0945 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  7  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4  5  1  0  0  0
  4 47  1  0  0  0
  4 48  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 49  1  0  0  0
  6  7  1  0  0  0
  6 50  1  0  0  0
  6 51  1  0  0  0
  7 52  1  0  0  0
  7 53  1  0  0  0
  8  9  1  0  0  0
  8 54  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 55  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 56  1  0  0  0
 13 14  1  0  0  0
 13 57  1  0  0  0
 13 58  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 14 59  1  0  0  0
 15 60  1  0  0  0
 15 61  1  0  0  0
 15 62  1  0  0  0
 16 63  1  0  0  0
 16 64  1  0  0  0
 16 65  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 66  1  0  0  0
 20 32  1  0  0  0
 20 21  1  0  0  0
 20 67  1  0  0  0
 21 22  1  0  0  0
 21 68  1  0  0  0
 21 69  1  0  0  0
 22 30  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 70  1  0  0  0
 24 25  1  0  0  0
 24 31  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 71  1  0  0  0
 27 28  2  0  0  0
 27 72  1  0  0  0
 28 29  1  0  0  0
 28 73  1  0  0  0
 29 30  2  0  0  0
 29 74  1  0  0  0
 31 75  1  0  0  0
 31 76  1  0  0  0
 31 77  1  0  0  0
 32 36  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 34 38  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 37 78  1  0  0  0
 37 79  1  0  0  0
 37 80  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
 40 81  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL177195

>  <PubChem CID>
10554724

>  <Formula>
C30H41N5O5

>  <Molecular Weight>
551.688000

>  <IUPAC Name>
5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CCC(CC1)NC(=O)NC(CC(C)C)C(=O)NC(CC2=CN(C3=CC=CC=C32)C)C4=NC(=C(O4)C)C(=O)O

>  <Isomeric SMILES>
CC1CCC(CC1)NC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC2=CN(C3=CC=CC=C32)C)C4=NC(=C(O4)C)C(=O)O

>  <InChI Std. ID>
InChI=1S/C30H41N5O5/c1-17(2)14-23(33-30(39)31-21-12-10-18(3)11-13-21)27(36)32-24(28-34-26(29(37)38)19(4)40-28)15-20-16-35(5)25-9-7-6-8-22(20)25/h6-9,16-18,21,23-24H,10-15H2,1-5H3,(H,32,36)(H,37,38)(H2,31,33,39)/t18?,21?,23-,24+/m0/s1

>  <InChI Key>
CUXQJQJNEAEYGC-NWOKVLSISA-N

