null
  CDK     0225161911
null
 23 26  0  0  0  0  0  0  0  0999 V2000
    4.0683    0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2433    0.6480    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2433    1.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2433   -0.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    0.6480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -0.0665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7683    0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    1.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0058    1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594    0.6480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567    0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942    1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692    1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317    0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7692   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817    0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7692    1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442    1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  2  4  2  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  6  1  6  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  6  0  0  0 
 10  5  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11  7  1  0  0  0  0 
  8 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
M  END
> <ID>
CHEBI:125038

> <NAME>
(1S,5R)-3-methylsulfonyl-7-(4-phenylphenyl)-3,6-diazabicyclo[3.1.1]heptane

> <STAR>
2

> <FORMULA>
C18H20N2O2S

> <MASS>
328.430

> <MONOISOTOPIC_MASS>
328.12455

> <CHARGE>
0

> <SMILES>
CS(=O)(=O)N1C[C@@H]2C([C@H](C1)N2)C3=CC=C(C=C3)C4=CC=CC=C4

> <INCHI>
InChI=1S/C18H20N2O2S/c1-23(21,22)20-11-16-18(17(12-20)19-16)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,16-19H,11-12H2,1H3/t16-,17+,18?

> <INCHIKEY>
PJULWIACZWVPPT-JWTNVVGKSA-N

> <LINCS_ACCESSION>
LSM-36500

$$$$