Mrv1909 06082015302D          

 13 14  0  0  0  0            999 V2000
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12  8  2  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00676

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NCC2=C(N1)C=CC(Cl)=C2Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H7Cl2N3/c9-5-1-2-6-4(7(5)10)3-12-8(11)13-6/h1-2H,3H2,(H3,11,12,13)

> <INCHI_KEY>
VBKOTIVQMCTTAQ-UHFFFAOYSA-N

> <FORMULA>
C8H7Cl2N3

> <MOLECULAR_WEIGHT>
216.067

> <EXACT_MASS>
215.001702653

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0002221645510565

> <JCHEM_AVERAGE_POLARIZABILITY>
19.902564345723768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-dichloro-1,4-dihydroquinazolin-2-amine

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.1302315493333333

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.683826312769781

> <JCHEM_POLAR_SURFACE_AREA>
50.41

> <JCHEM_REFRACTIVITY>
54.8378

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-dichloro-1,4-dihydroquinazolin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00676

> <NAME>
2-amino-5,6-dichloro-3,4,-dihydroquinazoline

> <UNII>
BD898EX8IE

$$$$