Mrv1909 11182116482D          

 18 18  0  0  0  0            999 V2000
   -0.7006    0.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150   -0.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222    0.5669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237    0.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    1.8020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7222   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078    0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    0.9766    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5078   -0.5089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170    0.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804   -1.1251    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8466   -1.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003200

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Cl.ClC1=C(Cl)C2=C(C=C1)N=C1NC(=O)CN1C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H7Cl2N3O.ClH.H2O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7;;/h1-2H,3-4H2,(H,13,14,16);1H;1H2

> <INCHI_KEY>
YLFXXKJQBOJJIX-UHFFFAOYSA-N

> <FORMULA>
C10H10Cl3N3O2

> <MOLECULAR_WEIGHT>
310.56

> <EXACT_MASS>
308.9838597

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0003601749004915463

> <JCHEM_AVERAGE_POLARIZABILITY>
23.60715622522232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dichloro-1H,2H,3H,5H-imidazo[2,1-b]quinazolin-2-one hydrate hydrochloride

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.9439308199999998

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.248791734076523

> <JCHEM_PKA_STRONGEST_BASIC>
3.619861206235637

> <JCHEM_POLAR_SURFACE_AREA>
44.7

> <JCHEM_REFRACTIVITY>
63.2506

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
donepezil hydrate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003200

> <NAME>
Anagrelide hydrochloride monohydrate

> <DRUG_DRUGBANK_ID>
DB00261

> <DRUG_NAME>
Anagrelide

> <CAS_NUMBER>
823178-43-4

> <UNII>
YTM763Y5C8

$$$$