null
  CDK     0225161917
null
 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4049    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905   -0.1510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8655   -0.1510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8655   -0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6905   -0.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -2.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -0.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821   -1.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956   -2.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982    0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846    1.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956    1.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680    2.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649    1.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482    2.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347    3.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378    3.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545    2.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2181    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8014    4.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  2  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9  1  1  0  0  0  0 
  4 10  1  6  0  0  0 
 10 11  1  0  0  0  0 
  3 12  1  1  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 
 21 24  1  0  0  0  0 
 24 25  3  0  0  0  0 
M  END
> <ID>
CHEBI:129784

> <NAME>
4-[4-[(6S,7S,8S)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile

> <STAR>
2

> <FORMULA>
C20H19N3O2

> <MASS>
333.385

> <MONOISOTOPIC_MASS>
333.14773

> <CHARGE>
0

> <SMILES>
C1[C@@H]2[C@@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N

> <INCHI>
InChI=1S/C20H19N3O2/c21-9-13-1-3-14(4-2-13)15-5-7-16(8-6-15)20-17-10-22-11-19(25)23(17)18(20)12-24/h1-8,17-18,20,22,24H,10-12H2/t17-,18-,20+/m1/s1

> <INCHIKEY>
OUKAGPBTRJAGIF-GGPKGHCWSA-N

> <LINCS_ACCESSION>
LSM-41335

$$$$