Mrv1909 12222123472D          

 16 17  0  0  0  0            999 V2000
   -2.1434    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.0312    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01929

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C(C2=C(N)N=C(N)N=C2C=C1)[Cl](=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8ClN5O2/c10-3-1-2-4-5(6(3)9(15)16)7(11)14-8(12)13-4/h1-2H,10H2,(H4,11,12,13,14)

> <INCHI_KEY>
AOIWFGJNGXKHGL-UHFFFAOYSA-N

> <FORMULA>
C8H8ClN5O2

> <MOLECULAR_WEIGHT>
241.634

> <EXACT_MASS>
241.036652232

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4279926242659684

> <JCHEM_AVERAGE_POLARIZABILITY>
21.347672912311545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chlorylquinazoline-2,4,6-triamine

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
1.1883411746666668

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.619365570176853

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.162692458714506

> <JCHEM_PKA_STRONGEST_BASIC>
4.981003937880727

> <JCHEM_POLAR_SURFACE_AREA>
137.98

> <JCHEM_REFRACTIVITY>
60.851800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C8H8ClN5O2

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01929

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00950

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Chloryl-2,4,6-quinazolinetriamine

$$$$