
 CHEMBL194628

 49 52  0  0  0  0  0  0  0  0999 V2000
    3.4350    0.4573    0.2080 C   0  0  0  0  0
    2.8816    1.7299    0.8718 C   0  0  0  0  0
    1.7700    1.4278    1.7994 N   0  0  0  0  0
    0.6494    0.8411    1.0326 C   0  0  0  0  0
    1.1008   -0.3741    0.2064 C   0  0  0  0  0
    2.5484   -0.7382    0.5870 C   0  0  0  0  0
    2.6314   -0.9234    2.1193 C   0  0  0  0  0
    2.2335    0.4192    2.7904 C   0  0  0  0  0
    1.7362   -1.9912    2.4814 O   0  0  0  0  0
    1.8183   -2.4204    3.7625 C   0  0  0  0  0
    2.5992   -1.9982    4.6002 O   0  0  0  0  0
    0.8782   -3.3773    3.9548 N   0  0  0  0  0
    0.7658   -4.1396    5.1806 C   0  0  0  0  0
   -0.6888   -4.4298    5.5655 C   0  0  0  0  0
   -0.9614   -5.2586    6.6712 C   0  0  0  0  0
   -2.2732   -5.5413    7.0573 C   0  0  0  0  0
   -3.3400   -4.9898    6.3544 C   0  0  0  0  0
   -3.0948   -4.1465    5.2747 C   0  0  0  0  0
   -1.7820   -3.8610    4.8883 C   0  0  0  0  0
    1.6091   -5.4060    5.0468 C   0  0  0  0  0
    2.7342   -5.5929    5.8650 C   0  0  0  0  0
    3.5010   -6.7548    5.7620 C   0  0  0  0  0
    3.1610   -7.7371    4.8341 C   0  0  0  0  0
    2.0541   -7.5608    4.0069 C   0  0  0  0  0
    1.2815   -6.4037    4.1118 C   0  0  0  0  0
    4.4664    0.2795    0.5342 H   0  0  0  0  0
    3.4547    0.5853   -0.8805 H   0  0  0  0  0
    2.5391    2.4356    0.1041 H   0  0  0  0  0
    3.6848    2.2489    1.4101 H   0  0  0  0  0
    0.2130    1.6000    0.3714 H   0  0  0  0  0
   -0.1561    0.5504    1.7186 H   0  0  0  0  0
    0.4260   -1.2200    0.3824 H   0  0  0  0  0
    1.0467   -0.1393   -0.8639 H   0  0  0  0  0
    2.8568   -1.6489    0.0634 H   0  0  0  0  0
    3.6576   -1.2023    2.3929 H   0  0  0  0  0
    1.4496    0.2770    3.5440 H   0  0  0  0  0
    3.0990    0.8277    3.3273 H   0  0  0  0  0
    0.4326   -3.7230    3.1195 H   0  0  0  0  0
    1.1739   -3.5209    5.9915 H   0  0  0  0  0
   -0.1456   -5.6997    7.2418 H   0  0  0  0  0
   -2.4598   -6.1917    7.9081 H   0  0  0  0  0
   -4.3614   -5.2098    6.6537 H   0  0  0  0  0
   -3.9271   -3.7029    4.7339 H   0  0  0  0  0
   -1.6330   -3.1794    4.0547 H   0  0  0  0  0
    3.0199   -4.8334    6.5891 H   0  0  0  0  0
    4.3670   -6.8922    6.4058 H   0  0  0  0  0
    3.7606   -8.6410    4.7549 H   0  0  0  0  0
    1.7897   -8.3261    3.2827 H   0  0  0  0  0
    0.4129   -6.2883    3.4665 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 20  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL194628

>  <PubChem CID>
10497101

>  <Formula>
C21H24N2O2

>  <Molecular Weight>
336.435000

>  <IUPAC Name>
1-azabicyclo[2.2.2]octan-3-yl N-benzhydrylcarbamate

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN2CCC1C(C2)OC(=O)NC(C3=CC=CC=C3)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CN2CCC1C(C2)OC(=O)NC(C3=CC=CC=C3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H24N2O2/c24-21(25-19-15-23-13-11-16(19)12-14-23)22-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19-20H,11-15H2,(H,22,24)

>  <InChI Key>
FVIWHTVYXWHHSP-UHFFFAOYSA-N

