Mrv1652304272019252D          

 16 18  0  0  0  0            999 V2000
   -3.5348   -0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225   -2.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3632   -1.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786   -1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -1.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1809   -0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -2.0264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -1.4744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9763   -1.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB006062

> <DATABASE_NAME>
CDB

> <SMILES>
CC(=O)C1=CC2=C(C=C1)N=NC1=CC=NN21

> <INCHI_IDENTIFIER>
InChI=1S/C11H8N4O/c1-7(16)8-2-3-9-10(6-8)15-11(14-13-9)4-5-12-15/h2-6H,1H3

> <INCHI_KEY>
UBTMIEYTPMLTBY-UHFFFAOYSA-N

> <FORMULA>
C11H8N4O

> <MOLECULAR_WEIGHT>
212.212

> <EXACT_MASS>
212.069810894

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.012375325799646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2,3,7,8-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,10,12-hexaen-12-yl}ethan-1-one

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
0.6355783939999999

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.844120143567505

> <JCHEM_PKA_STRONGEST_BASIC>
0.5456473872032611

> <JCHEM_POLAR_SURFACE_AREA>
60.15

> <JCHEM_REFRACTIVITY>
69.99539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2,3,7,8-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,10,12-hexaen-12-yl}ethanone

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB006062

> <GENERIC_NAME>
8-Acetoxy-pyrazolobenzo-as triazine

$$$$