AZQ
  Mrv0541 02241213242D          

 23 25  0  0  0  0            999 V2000
   -0.2845   -0.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483   -0.6085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9877    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865    0.4109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035    1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281    1.1637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627    0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873    0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073   -0.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481   -0.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -1.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496   -1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766   -0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778   -1.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178    0.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2311    1.8392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665   -1.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996   -1.1904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  6  0  0  0
  2 23  1  1  0  0  0
  3  4  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07402

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC=C)C(=O)N2N(C1=O)C1=CC(C)=CC=C1N=C2N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h5,7-9,11H,1,6H2,2-4H3/t11-/m0/s1

> <INCHI_KEY>
InChIKey=WOIIIUDZSOLAIW-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.941668519875726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
298.14297584

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H18N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-7-(dimethylamino)-12-methyl-4-(prop-2-en-1-yl)-2,6,8-triazatricyclo[7.4.0.0^{2,6}]trideca-1(13),7,9,11-tetraene-3,5-dione

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
2.0770522305713186

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
298.3397

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5158047408109683

> <JCHEM_PKA_STRONGEST_BASIC>
7.576685069604842

> <JCHEM_POLAR_SURFACE_AREA>
56.22

> <JCHEM_REFRACTIVITY>
85.68989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-7-(dimethylamino)-12-methyl-4-(prop-2-en-1-yl)-2,6,8-triazatricyclo[7.4.0.0^{2,6}]trideca-1(13),7,9,11-tetraene-3,5-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07402

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Azapropazone

> <BRANDS>
Rheumox

$$$$