29 33  0  0  0  0  0  0  0  0999 V2000
    7.0933  -13.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0933  -14.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3058  -15.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5182  -14.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5182  -13.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3058  -12.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7306  -15.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9431  -14.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9431  -13.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7306  -12.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1555  -15.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3679  -14.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3679  -13.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1555  -12.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7533  -11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7133  -11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0667  -11.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000  -11.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7306  -17.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0639  -12.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4135  -12.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7659  -10.7821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7686   -9.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4190  -10.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0476  -10.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6980   -9.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008  -10.7820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0532  -12.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4028  -12.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  1  6  1  0     0  0
  4  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
  5 10  1  0     0  0
  8 11  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
  9 14  2  0     0  0
 10 15  1  0     0  0
 10 16  1  0     0  0
 16 17  1  0     0  0
 15 18  1  0     0  0
  7 19  2  0     0  0
 17 20  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 17 24  1  0     0  0
 18 25  2  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 28  1  0     0  0
 28 29  2  0     0  0
 18 29  1  0     0  0
M  END
> <ID>
CHEBI:35046

> <NAME>
XE991

> <STAR>
2

> <SYNONYM>
XE991

> <FORMULA>
C26H20N2O; C26H20N2O

> <MASS>
376.451

> <MONOISOTOPIC_MASS>
376.15756

> <CHARGE>
0

> <SMILES>
O=C1c2ccccc2C(Cc2ccncc2)(Cc2ccncc2)c2ccccc12

> <INCHI>
InChI=1S/C26H20N2O/c29-25-21-5-1-3-7-23(21)26(17-19-9-13-27-14-10-19,18-20-11-15-28-16-12-20)24-8-4-2-6-22(24)25/h1-16H,17-18H2

> <INCHIKEY>
KHJFBUUFMUBONL-UHFFFAOYSA-N

> <KEGG_COMPOUND_ACCESSION>
C13779

> <LINCS_ACCESSION>
LSM-2949

$$$$