
 1-Adamantanecarbonyl-RF-NH2

 73 76  0  0  0  0  0  0  0  0999 V2000
    2.8883    0.5416   -1.3140 C   0  0  0  0  0
    1.5266    0.2169   -1.9481 C   0  0  0  0  0
    0.4342    1.0681   -1.2829 C   0  0  0  0  0
    0.3831    0.7722    0.2245 C   0  0  0  0  0
    1.7509    1.0997    0.8491 C   0  0  0  0  0
    2.8501    0.2459    0.1943 C   0  0  0  0  0
    2.5310   -1.2431    0.4155 C   0  0  0  0  0
    1.1601   -1.6011   -0.2063 C   0  0  0  0  0
    1.2115   -1.2689   -1.7221 C   0  0  0  0  0
    0.0690   -0.7199    0.4433 C   0  0  0  0  0
    0.8751   -3.0978   -0.0227 C   0  0  0  0  0
    0.8057   -3.8704   -0.9754 O   0  0  0  0  0
    0.7750   -3.5414    1.2741 N   0  0  0  0  0
    0.4948   -4.9387    1.5855 C   0  0  0  0  0
    1.6424   -5.5692    2.3815 C   0  0  0  0  0
    2.9565   -5.5710    1.5859 C   0  0  0  0  0
    4.0763   -6.3320    2.2919 C   0  0  0  0  0
    4.3807   -5.7174    3.5791 N   0  0  0  0  0
    5.2797   -4.8153    3.6645 C   0  0  0  0  0
    5.5712   -4.2774    4.8682 N   0  0  0  0  0
    6.0533   -4.2539    2.7105 N   0  0  0  0  0
   -0.8295   -5.0115    2.3715 C   0  0  0  0  0
   -1.2598   -4.0724    3.0404 O   0  0  0  0  0
   -1.4771   -6.2259    2.2738 N   0  0  0  0  0
   -2.6985   -6.4957    3.0284 C   0  0  0  0  0
   -3.6080   -7.5152    2.3233 C   0  0  0  0  0
   -4.2163   -7.0155    1.0337 C   0  0  0  0  0
   -5.4871   -6.4246    1.0262 C   0  0  0  0  0
   -6.0579   -5.9895   -0.1718 C   0  0  0  0  0
   -5.3623   -6.1326   -1.3708 C   0  0  0  0  0
   -4.0935   -6.7072   -1.3731 C   0  0  0  0  0
   -3.5231   -7.1469   -0.1777 C   0  0  0  0  0
   -2.2839   -7.1005    4.3788 C   0  0  0  0  0
   -1.2939   -7.8145    4.5244 O   0  0  0  0  0
   -3.1475   -6.8927    5.4175 N   0  0  0  0  0
    3.6761   -0.0533   -1.7927 H   0  0  0  0  0
    3.1383    1.5960   -1.4836 H   0  0  0  0  0
    1.5586    0.4294   -3.0226 H   0  0  0  0  0
    0.6364    2.1332   -1.4499 H   0  0  0  0  0
   -0.5394    0.8532   -1.7403 H   0  0  0  0  0
   -0.3937    1.3857    0.6944 H   0  0  0  0  0
    1.9772    2.1649    0.7163 H   0  0  0  0  0
    1.7245    0.9120    1.9294 H   0  0  0  0  0
    3.8213    0.4854    0.6415 H   0  0  0  0  0
    2.5381   -1.4603    1.4914 H   0  0  0  0  0
    3.3207   -1.8648   -0.0268 H   0  0  0  0  0
    1.9726   -1.8828   -2.2220 H   0  0  0  0  0
    0.2535   -1.5192   -2.1974 H   0  0  0  0  0
   -0.9146   -0.9632    0.0208 H   0  0  0  0  0
   -0.0050   -0.9129    1.5207 H   0  0  0  0  0
    0.6408   -2.8786    2.0285 H   0  0  0  0  0
    0.3506   -5.5007    0.6548 H   0  0  0  0  0
    1.3796   -6.5992    2.6519 H   0  0  0  0  0
    1.7797   -5.0243    3.3242 H   0  0  0  0  0
    3.2791   -4.5395    1.4013 H   0  0  0  0  0
    2.7865   -6.0336    0.6061 H   0  0  0  0  0
    3.7641   -7.3677    2.4691 H   0  0  0  0  0
    4.9582   -6.3954    1.6435 H   0  0  0  0  0
    5.1001   -4.8078    5.5957 H   0  0  0  0  0
    6.5682   -4.2493    5.0425 H   0  0  0  0  0
    5.7268   -4.4074    1.7652 H   0  0  0  0  0
    6.2157   -3.2684    2.8814 H   0  0  0  0  0
   -0.9162   -7.0324    2.0255 H   0  0  0  0  0
   -3.2324   -5.5542    3.2037 H   0  0  0  0  0
   -4.4212   -7.8188    2.9965 H   0  0  0  0  0
   -3.0518   -8.4399    2.1154 H   0  0  0  0  0
   -6.0487   -6.3083    1.9499 H   0  0  0  0  0
   -7.0479   -5.5410   -0.1711 H   0  0  0  0  0
   -5.8077   -5.7961   -2.3032 H   0  0  0  0  0
   -3.5469   -6.8149   -2.3066 H   0  0  0  0  0
   -2.5334   -7.5966   -0.2018 H   0  0  0  0  0
   -3.7733   -6.0975    5.4181 H   0  0  0  0  0
   -2.8393   -7.2340    6.3201 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
  9 47  1  0  0  0
  9 48  1  0  0  0
 10 49  1  0  0  0
 10 50  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 51  1  0  0  0
 14 22  1  0  0  0
 14 15  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 15 53  1  0  0  0
 15 54  1  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 16 56  1  0  0  0
 17 18  1  0  0  0
 17 57  1  0  0  0
 17 58  1  0  0  0
 18 19  2  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 20 59  1  0  0  0
 20 60  1  0  0  0
 21 61  1  0  0  0
 21 62  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 63  1  0  0  0
 25 33  1  0  0  0
 25 26  1  0  0  0
 25 64  1  0  0  0
 26 27  1  0  0  0
 26 65  1  0  0  0
 26 66  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 67  1  0  0  0
 29 30  2  0  0  0
 29 68  1  0  0  0
 30 31  1  0  0  0
 30 69  1  0  0  0
 31 32  2  0  0  0
 31 70  1  0  0  0
 32 71  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 72  1  0  0  0
 35 73  1  0  0  0
M  END

>  <Chemical Name>
1-Adamantanecarbonyl-RF-NH2

>  <PubChem CID>
53320361

>  <Formula>
C26H38N6O3

>  <Molecular Weight>
482.629000

>  <IUPAC Name>
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]adamantane-1-carboxamide

>  <XlogP>
1.400

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1C2CC3CC1CC(C2)(C3)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC4=CC=CC=C4)C(=O)N

>  <Isomeric SMILES>
C1C2CC3CC1CC(C2)(C3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N

>  <InChI Std. ID>
InChI=1S/C26H38N6O3/c27-22(33)21(12-16-5-2-1-3-6-16)31-23(34)20(7-4-8-30-25(28)29)32-24(35)26-13-17-9-18(14-26)11-19(10-17)15-26/h1-3,5-6,17-21H,4,7-15H2,(H2,27,33)(H,31,34)(H,32,35)(H4,28,29,30)/t17?,18?,19?,20-,21-,26?/m0/s1

>  <InChI Key>
UMKHUSRDQFQHAK-RNJMTYCLSA-N

