9904281
  -OEChem-06082011303D

 20 21  0     0  0  0  0  0  0999 V2000
   -2.0183   -2.3511    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445    0.1174    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8029    1.0692   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714   -1.2511   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972    0.4204    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4215    0.8520    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396   -1.6051   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -0.7158    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883    1.9137   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863    0.0097   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295    0.3478    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603    1.6607    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7668   -2.2244    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -2.2242   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    2.0262    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358    2.9420   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497    2.5015    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7569   -0.2516    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443    1.4039    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00676

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VBKOTIVQMCTTAQ-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$