
 GB110

 92 95  0  0  0  0  0  0  0  0999 V2000
    0.5362    3.1365   -4.8370 C   0  0  0  0  0
    0.2806    2.5420   -3.4617 C   0  0  0  0  0
    0.9289    1.1743   -3.1514 C   0  0  0  0  0
    0.2797    0.0366   -3.9512 C   0  0  0  0  0
    2.4815    1.1235   -3.1869 C   0  0  0  0  0
    3.1358    1.2487   -4.5911 C   0  0  0  0  0
    2.5360    1.0469   -5.6439 O   0  0  0  0  0
    4.5063    1.4527   -4.5839 N   0  0  0  0  0
    5.2252    1.3935   -5.8449 C   0  0  0  0  0
    6.7306    1.4146   -5.7322 C   0  0  0  0  0
    7.4060    2.0408   -4.6796 C   0  0  0  0  0
    8.7986    1.9684   -4.5854 C   0  0  0  0  0
    9.5418    1.3057   -5.5650 C   0  0  0  0  0
    8.9033    0.7797   -6.6888 C   0  0  0  0  0
    7.4988    0.8160   -6.7508 C   0  0  0  0  0
    9.6379    0.0731   -7.7782 C   0  0  0  0  0
    9.0808   -0.9110   -8.2688 O   0  0  0  0  0
   10.9022    0.5113   -8.2247 N   0  0  0  0  0
   11.3328    1.9111   -8.1457 C   0  0  0  0  0
   12.8503    2.0454   -8.2498 C   0  0  0  0  0
   13.3960    1.3975   -9.5304 C   0  0  0  0  0
   12.9611   -0.0756   -9.5344 C   0  0  0  0  0
   11.4539   -0.2516   -9.3502 C   0  0  0  0  0
   12.9643    2.1114  -10.8271 C   0  0  0  0  0
   13.4232    3.4958  -10.8706 N   0  0  0  0  0
    3.0765    2.0779   -2.2381 N   0  0  0  0  0
    3.1470    1.8241   -0.8809 C   0  0  0  0  0
    2.7434    0.7772   -0.3786 O   0  0  0  0  0
    3.8536    2.9191   -0.0473 C   0  0  0  0  0
    2.9550    3.4513    1.0811 C   0  0  0  0  0
    1.7691    4.3420    0.6526 C   0  0  0  0  0
    0.9416    4.7593    1.8881 C   0  0  0  0  0
    1.6523    5.7876    2.7720 C   0  0  0  0  0
    2.1124    7.0053    1.9761 C   0  0  0  0  0
    2.9249    6.6173    0.7437 C   0  0  0  0  0
    2.1812    5.6030   -0.1241 C   0  0  0  0  0
    5.0442    2.3274    0.5618 N   0  0  0  0  0
    6.1916    2.0695   -0.1545 C   0  0  0  0  0
    6.2527    2.2634   -1.3655 O   0  0  0  0  0
    7.2929    1.5755    0.6379 C   0  0  0  0  0
    8.5436    1.1223    0.2892 C   0  0  0  0  0
    9.1701    0.8493    1.5164 C   0  0  0  0  0
    8.3709    1.1056    2.5545 N   0  0  0  0  0
    7.1839    1.5564    2.0002 O   0  0  0  0  0
   -0.0806    4.0312   -4.9747 H   0  0  0  0  0
    0.2799    2.4385   -5.6386 H   0  0  0  0  0
    1.5781    3.4478   -4.9495 H   0  0  0  0  0
   -0.8060    2.4402   -3.3390 H   0  0  0  0  0
    0.5975    3.2714   -2.7067 H   0  0  0  0  0
    0.6482    0.9707   -2.1070 H   0  0  0  0  0
    0.7181   -0.9288   -3.6762 H   0  0  0  0  0
    0.3822    0.1598   -5.0315 H   0  0  0  0  0
   -0.7929   -0.0179   -3.7341 H   0  0  0  0  0
    2.7774    0.1239   -2.8377 H   0  0  0  0  0
    5.0000    1.2697   -3.7166 H   0  0  0  0  0
    4.8921    2.2353   -6.4634 H   0  0  0  0  0
    4.9180    0.4674   -6.3477 H   0  0  0  0  0
    6.8573    2.5703   -3.9036 H   0  0  0  0  0
    9.3018    2.4203   -3.7342 H   0  0  0  0  0
   10.6161    1.2045   -5.4394 H   0  0  0  0  0
    6.9975    0.3486   -7.5995 H   0  0  0  0  0
   11.0083    2.3859   -7.2224 H   0  0  0  0  0
   10.8298    2.4542   -8.9534 H   0  0  0  0  0
   13.1409    3.0989   -8.1841 H   0  0  0  0  0
   13.3104    1.5482   -7.3846 H   0  0  0  0  0
   14.4937    1.4226   -9.4860 H   0  0  0  0  0
   13.2802   -0.5679  -10.4610 H   0  0  0  0  0
   13.4763   -0.5933   -8.7146 H   0  0  0  0  0
   10.9166    0.0619  -10.2534 H   0  0  0  0  0
   11.2434   -1.3185   -9.2096 H   0  0  0  0  0
   11.8779    2.0949  -10.9573 H   0  0  0  0  0
   13.3930    1.5834  -11.6866 H   0  0  0  0  0
   13.1679    3.9072  -11.7685 H   0  0  0  0  0
   12.9416    4.0516  -10.1662 H   0  0  0  0  0
    3.4469    2.9442   -2.6106 H   0  0  0  0  0
    4.1969    3.7270   -0.6997 H   0  0  0  0  0
    3.5877    4.0024    1.7879 H   0  0  0  0  0
    2.5575    2.5998    1.6512 H   0  0  0  0  0
    1.1190    3.7408    0.0041 H   0  0  0  0  0
   -0.0087    5.1905    1.5475 H   0  0  0  0  0
    0.6838    3.8790    2.4889 H   0  0  0  0  0
    0.9764    6.1110    3.5725 H   0  0  0  0  0
    2.5151    5.3266    3.2665 H   0  0  0  0  0
    1.2339    7.5826    1.6621 H   0  0  0  0  0
    2.7087    7.6630    2.6191 H   0  0  0  0  0
    3.1381    7.5157    0.1532 H   0  0  0  0  0
    3.8939    6.2089    1.0529 H   0  0  0  0  0
    1.2742    6.0817   -0.5171 H   0  0  0  0  0
    2.7859    5.3484   -0.9995 H   0  0  0  0  0
    4.9863    1.9824    1.5149 H   0  0  0  0  0
    8.9397    1.0178   -0.7095 H   0  0  0  0  0
   10.1700    0.4841    1.7057 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  3  1  0  0  0
  2 48  1  0  0  0
  2 49  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 50  1  0  0  0
  4 51  1  0  0  0
  4 52  1  0  0  0
  4 53  1  0  0  0
  5 26  1  0  0  0
  5  6  1  0  0  0
  5 54  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 55  1  0  0  0
  9 10  1  0  0  0
  9 56  1  0  0  0
  9 57  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
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 14 16  1  0  0  0
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 16 18  1  0  0  0
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 18 23  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
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 19 63  1  0  0  0
 20 21  1  0  0  0
 20 64  1  0  0  0
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 21 22  1  0  0  0
 21 24  1  0  0  0
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 24 25  1  0  0  0
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 27 29  1  0  0  0
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 29 30  1  0  0  0
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 31 32  1  0  0  0
 31 79  1  0  0  0
 32 33  1  0  0  0
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 32 81  1  0  0  0
 33 34  1  0  0  0
 33 82  1  0  0  0
 33 83  1  0  0  0
 34 35  1  0  0  0
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 35 36  1  0  0  0
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 36 88  1  0  0  0
 36 89  1  0  0  0
 37 38  1  0  0  0
 37 90  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
 40 41  2  0  0  0
 40 44  1  0  0  0
 41 42  1  0  0  0
 41 91  1  0  0  0
 42 43  2  0  0  0
 42 92  1  0  0  0
 43 44  1  0  0  0
M  END

>  <Chemical Name>
GB110

>  <PubChem CID>
49843508

>  <Formula>
C33H48N6O5

>  <Molecular Weight>
608.784000

>  <IUPAC Name>
N-[(2S)-1-[[(2S)-1-[[3-[4-(aminomethyl)piperidine-1-carbonyl]phenyl]methylamino]-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(C)C(C(=O)NCC1=CC=CC(=C1)C(=O)N2CCC(CC2)CN)NC(=O)C(CC3CCCCC3)NC(=O)C4=CC=NO4

>  <Isomeric SMILES>
CCC(C)[C@@H](C(=O)NCC1=CC=CC(=C1)C(=O)N2CCC(CC2)CN)NC(=O)[C@H](CC3CCCCC3)NC(=O)C4=CC=NO4

>  <InChI Std. ID>
InChI=1S/C33H48N6O5/c1-3-22(2)29(38-30(40)27(19-23-8-5-4-6-9-23)37-31(41)28-12-15-36-44-28)32(42)35-21-25-10-7-11-26(18-25)33(43)39-16-13-24(20-34)14-17-39/h7,10-12,15,18,22-24,27,29H,3-6,8-9,13-14,16-17,19-21,34H2,1-2H3,(H,35,42)(H,37,41)(H,38,40)/t22?,27-,29-/m0/s1

>  <InChI Key>
HXLQLJFWNKMGET-KCPQSXFMSA-N

