CLZ
  Mrv0541 02231215502D          

 16 17  0  0  0  0            999 V2000
   -1.0186   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330   -0.1891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186    1.0484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -1.4266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475    1.0484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248   -0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041   -0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393   -0.6016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -1.4266    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041   -1.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248   -1.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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>
InChIKey=AOIWFGJNGXKHGL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
21.343639556701323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
241.036652232

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8ClN5O2

> <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_MASS>
241.634

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.61936557017685

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.162692458714506

> <JCHEM_PKA_STRONGEST_BASIC>
4.981003937880726

> <JCHEM_POLAR_SURFACE_AREA>
137.98

> <JCHEM_REFRACTIVITY>
60.85180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01929

> <DRUG_GROUPS>
experimental

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

$$$$