
 CHEMBL2112586

 50 53  0  0  0  0  0  0  0  0999 V2000
   -0.4048    1.4034    0.9877 C   0  0  0  0  0
    1.0821    1.0642    0.8037 C   0  0  0  0  0
    1.5150    1.4378   -0.6238 C   0  0  0  0  0
    0.6734    0.6610   -1.6497 C   0  0  0  0  0
   -0.8114    1.0001   -1.4524 C   0  0  0  0  0
   -1.2505    0.6217   -0.0293 C   0  0  0  0  0
   -1.0336   -0.8864    0.1842 C   0  0  0  0  0
    0.4623   -1.2673   -0.0033 C   0  0  0  0  0
    1.2927   -0.4459    1.0169 C   0  0  0  0  0
    0.8853   -0.8477   -1.4350 C   0  0  0  0  0
    0.6220   -2.7961    0.2237 C   0  0  0  0  0
    2.0470   -3.3440    0.0159 C   0  0  0  0  0
    2.2147   -4.8684    0.2485 C   0  0  0  0  0
    1.8296   -5.2675    1.6627 C   0  0  0  0  0
    2.6302   -6.2029    2.5483 C   0  0  0  0  0
    2.5886   -4.7264    2.8650 C   0  0  0  0  0
    1.8311   -4.2201    4.0257 C   0  0  0  0  0
    0.9607   -4.8372    4.6168 O   0  0  0  0  0
    2.1642   -2.9613    4.3646 O   0  0  0  0  0
    1.3658   -5.6344   -0.8093 C   0  0  0  0  0
    0.2184   -6.0329   -0.6881 O   0  0  0  0  0
    2.0167   -5.8158   -1.9848 O   0  0  0  0  0
    3.6554   -5.1748    0.0181 N   0  0  0  0  0
   -0.7226    1.1580    2.0083 H   0  0  0  0  0
   -0.5616    2.4812    0.8559 H   0  0  0  0  0
    1.6813    1.6253    1.5296 H   0  0  0  0  0
    1.3960    2.5167   -0.7815 H   0  0  0  0  0
    2.5794    1.2117   -0.7637 H   0  0  0  0  0
    0.9833    0.9352   -2.6643 H   0  0  0  0  0
   -0.9765    2.0709   -1.6239 H   0  0  0  0  0
   -1.4204    0.4622   -2.1892 H   0  0  0  0  0
   -2.3100    0.8661    0.1065 H   0  0  0  0  0
   -1.6579   -1.4481   -0.5228 H   0  0  0  0  0
   -1.3711   -1.1652    1.1910 H   0  0  0  0  0
    1.0078   -0.7177    2.0415 H   0  0  0  0  0
    2.3615   -0.6665    0.9167 H   0  0  0  0  0
    1.9428   -1.0753   -1.6111 H   0  0  0  0  0
    0.3097   -1.4128   -2.1792 H   0  0  0  0  0
   -0.0626   -3.3199   -0.4545 H   0  0  0  0  0
    0.2892   -3.0313    1.2421 H   0  0  0  0  0
    2.7321   -2.8080    0.6831 H   0  0  0  0  0
    2.3620   -3.1151   -1.0095 H   0  0  0  0  0
    0.7474   -5.3328    1.7656 H   0  0  0  0  0
    3.5794   -6.6054    2.2181 H   0  0  0  0  0
    2.0785   -6.8820    3.1904 H   0  0  0  0  0
    3.5020   -4.1735    2.6624 H   0  0  0  0  0
    1.5767   -2.7657    5.1234 H   0  0  0  0  0
    1.3589   -6.2864   -2.5396 H   0  0  0  0  0
    3.8587   -4.9317   -0.9558 H   0  0  0  0  0
    3.7662   -6.1888    0.0395 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 23  1  0  0  0
 13 20  1  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 47  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 48  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2112586

>  <PubChem CID>
10567792

>  <Formula>
C18H27NO4

>  <Molecular Weight>
321.417000

>  <IUPAC Name>
(1S,2S)-2-[3-(1-adamantyl)-1-amino-1-carboxypropyl]cyclopropane-1-carboxylic acid

>  <XlogP>
0.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C2CC3CC1CC(C2)(C3)CCC(C4CC4C(=O)O)(C(=O)O)N

>  <Isomeric SMILES>
C1[C@@H]([C@H]1C(CCC23CC4CC(C2)CC(C4)C3)(C(=O)O)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C18H27NO4/c19-18(16(22)23,14-6-13(14)15(20)21)2-1-17-7-10-3-11(8-17)5-12(4-10)9-17/h10-14H,1-9,19H2,(H,20,21)(H,22,23)/t10?,11?,12?,13-,14-,17?,18?/m0/s1

>  <InChI Key>
MPKHVTSOJQASTK-SWBCKKISSA-N

