853
  Mrv0541 02231215032D          

 14 15  0  0  0  0            999 V2000
    3.0791    1.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -1.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    0.2272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6378   -1.3911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    0.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305   -1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00853

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N=NC2=C(N=CN2C1=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)

> <INCHI_KEY>
InChIKey=BPEGJWRSRHCHSN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.875955761195286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
194.055223466

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6N6O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-4-oxo-3H,4H-imidazo[4,3-d][1,2,3,5]tetrazine-8-carboxamide

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-0.2825381519999997

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MASS>
194.1508

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.511549673808375

> <JCHEM_PKA_STRONGEST_BASIC>
-3.638478343476955

> <JCHEM_POLAR_SURFACE_AREA>
105.94

> <JCHEM_REFRACTIVITY>
47.8609

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
temozolomide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00853

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Temozolomide

> <SYNONYMS>
Temozolodida; Temozolomid; Témozolomide; Temozolomidum

> <BRANDS>
Témodal; Temodal; Temodar

$$$$