null
  CDK     0225161901
null
 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0069    0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603    1.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615    1.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842   -0.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141   -0.9815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204   -1.7669    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -0.3404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8798   -0.0259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180    0.7983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    1.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591    2.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2483    2.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9856    2.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3445    0.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
 10  4  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  1  1  0  0  0  0 
  6 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15  5  1  0  0  0  0 
 15 16  2  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
M  END
> <ID>
CHEBI:116800

> <NAME>
2-phenyl-5-sulfanylidene-3,7,8,9,10,11-hexahydropyrazolo[4,5]pyrimido[3,5-a]azepin-1-one

> <STAR>
2

> <FORMULA>
C16H16N4OS

> <MASS>
312.391

> <MONOISOTOPIC_MASS>
312.10448

> <CHARGE>
0

> <SMILES>
C1CCC2=C3C(=NC(=S)N2CC1)NN(C3=O)C4=CC=CC=C4

> <INCHI>
InChI=1S/C16H16N4OS/c21-15-13-12-9-5-2-6-10-19(12)16(22)17-14(13)18-20(15)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,17,18,22)

> <INCHIKEY>
QUUZUIMRZFXPLL-UHFFFAOYSA-N

> <LINCS_ACCESSION>
LSM-28252

$$$$