Mrv0541 08221313362D          

 17 18  0  0  0  0            999 V2000
    1.9159    0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9159   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870    0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420    0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6304   -0.6703    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -1.4953    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275    0.9797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    0.8221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420   -0.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365    0.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  2  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000379

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.OC1=NC2=NC3=C(CN2C1)C(Cl)=C(Cl)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C10H7Cl2N3O.ClH/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

> <INCHI_KEY>
TVWRQCIPWUCNMI-UHFFFAOYSA-N

> <FORMULA>
C10H8Cl3N3O

> <MOLECULAR_WEIGHT>
292.549

> <EXACT_MASS>
290.973295014

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.851712789598402

> <JCHEM_AVERAGE_POLARIZABILITY>
23.904457467015238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.3653426267070325

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-8.25327971821498

> <JCHEM_PKA_STRONGEST_BASIC>
13.975087855198165

> <JCHEM_POLAR_SURFACE_AREA>
48.19

> <JCHEM_REFRACTIVITY>
63.77230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000379

> <NAME>
Anagrelide hydrochloride

> <DRUG_DRUGBANK_ID>
DB00261

> <DRUG_NAME>
Anagrelide

> <CAS_NUMBER>
58579-51-4

> <UNII>
VNS4435G39

$$$$