
 CHEMBL393754

 64 69  0  0  0  0  0  0  0  0999 V2000
    2.7140   -0.0223    2.9980 C   0  0  0  0  0
    3.3088   -1.0587    2.0307 C   0  0  0  0  0
    2.8941   -0.7029    0.5941 C   0  0  0  0  0
    1.3635   -0.7061    0.4740 C   0  0  0  0  0
    0.7676    0.3191    1.4532 C   0  0  0  0  0
    1.1809   -0.0241    2.8938 C   0  0  0  0  0
    0.6502   -1.4222    3.2512 C   0  0  0  0  0
    1.2213   -2.4888    2.2805 C   0  0  0  0  0
    2.7683   -2.4560    2.3865 C   0  0  0  0  0
    0.8330   -2.1041    0.8275 C   0  0  0  0  0
    0.7061   -3.8944    2.6483 C   0  0  0  0  0
   -0.7399   -3.9861    2.5719 N   0  0  0  0  0
   -1.4760   -4.8549    3.3329 C   0  0  0  0  0
   -1.0034   -5.5996    4.1848 O   0  0  0  0  0
   -2.9491   -4.8149    3.1356 C   0  0  0  0  0
   -3.6037   -4.6429    1.9091 C   0  0  0  0  0
   -5.0041   -4.6372    1.8641 C   0  0  0  0  0
   -5.7516   -4.8441    3.0268 C   0  0  0  0  0
   -5.1033   -5.0521    4.2467 C   0  0  0  0  0
   -3.7102   -4.9782    4.3021 C   0  0  0  0  0
   -5.9165   -5.2560    5.4718 C   0  0  0  0  0
   -6.9410   -4.5858    5.5842 O   0  0  0  0  0
   -5.4816   -6.1413    6.4547 N   0  0  0  0  0
   -4.5866   -7.2946    6.2452 C   0  0  0  0  0
   -3.7507   -7.5962    7.5055 C   0  0  0  0  0
   -2.7415   -6.4786    7.8741 C   0  0  0  0  0
   -3.3674   -5.2090    8.3037 N   0  0  0  0  0
   -4.3908   -5.5097    9.3258 C   0  0  0  0  0
   -5.3798   -6.6228    8.9059 C   0  0  0  0  0
   -6.2592   -6.2305    7.6983 C   0  0  0  0  0
   -4.6459   -7.8360    8.6166 O   0  0  0  0  0
   -2.7756   -4.4542    0.4047 Cl  0  0  0  0  0
    3.0206   -0.2497    4.0262 H   0  0  0  0  0
    3.1029    0.9761    2.7629 H   0  0  0  0  0
    4.4015   -1.0540    2.1105 H   0  0  0  0  0
    3.2876    0.2843    0.3228 H   0  0  0  0  0
    3.3267   -1.4233   -0.1108 H   0  0  0  0  0
    1.0712   -0.4507   -0.5507 H   0  0  0  0  0
    1.1117    1.3276    1.1947 H   0  0  0  0  0
   -0.3265    0.3248    1.3697 H   0  0  0  0  0
    0.7622    0.7161    3.5848 H   0  0  0  0  0
   -0.4462   -1.4106    3.2123 H   0  0  0  0  0
    0.9250   -1.6680    4.2854 H   0  0  0  0  0
    3.0844   -2.7230    3.4033 H   0  0  0  0  0
    3.2093   -3.2029    1.7139 H   0  0  0  0  0
    1.2331   -2.8442    0.1226 H   0  0  0  0  0
   -0.2548   -2.1013    0.6965 H   0  0  0  0  0
    1.0282   -4.1713    3.6606 H   0  0  0  0  0
    1.1091   -4.6494    1.9627 H   0  0  0  0  0
   -1.2030   -3.5404    1.7908 H   0  0  0  0  0
   -5.5246   -4.4814    0.9210 H   0  0  0  0  0
   -6.8396   -4.8395    2.9802 H   0  0  0  0  0
   -3.1957   -5.0473    5.2572 H   0  0  0  0  0
   -3.9487   -7.1882    5.3694 H   0  0  0  0  0
   -5.2491   -8.1460    6.0421 H   0  0  0  0  0
   -3.1936   -8.5252    7.3401 H   0  0  0  0  0
   -2.1093   -6.8298    8.6987 H   0  0  0  0  0
   -2.0754   -6.2782    7.0279 H   0  0  0  0  0
   -3.8595   -4.8137    7.4999 H   0  0  0  0  0
   -3.8712   -5.8160   10.2417 H   0  0  0  0  0
   -4.9385   -4.5897    9.5581 H   0  0  0  0  0
   -6.0333   -6.8435    9.7571 H   0  0  0  0  0
   -7.0150   -7.0074    7.5289 H   0  0  0  0  0
   -6.7821   -5.2890    7.8965 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 18  2  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 53  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 30  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 25 31  1  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 62  1  0  0  0
 30 63  1  0  0  0
 30 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL393754

>  <PubChem CID>
44434716

>  <Formula>
C25H32ClN3O3

>  <Molecular Weight>
457.999000

>  <IUPAC Name>
N-(1-adamantylmethyl)-2-chloro-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)benzamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=C(C=CC(=C4)C(=O)N5CC6CNCC(C5)O6)Cl

>  <Isomeric SMILES>
C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=C(C=CC(=C4)C(=O)N5CC6CNCC(C5)O6)Cl

>  <InChI Std. ID>
InChI=1S/C25H32ClN3O3/c26-22-2-1-18(24(31)29-12-19-10-27-11-20(13-29)32-19)6-21(22)23(30)28-14-25-7-15-3-16(8-25)5-17(4-15)9-25/h1-2,6,15-17,19-20,27H,3-5,7-14H2,(H,28,30)

>  <InChI Key>
AVAIOUHGLVMSNA-UHFFFAOYSA-N

