Mrv0541 04191212112D          

 16 18  0  0  0  0            999 V2000
    4.5232   -0.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232    0.0454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756    0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7862   -1.1938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756   -0.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7862    0.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593   -1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -0.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    1.2734    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9437    0.4547    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3079    0.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3079   -1.0281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7928   -0.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6178   -0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0
  4  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8 10  2  0  0  0  0
  9  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
  6  3  1  0  0  0  0
  8  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00261

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H7Cl2N3O/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)

> <INCHI_KEY>
OTBXOEAOVRKTNQ-UHFFFAOYSA-N

> <FORMULA>
C10H7Cl2N3O

> <MOLECULAR_WEIGHT>
256.088

> <EXACT_MASS>
254.996617275

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0003601749004911925

> <JCHEM_AVERAGE_POLARIZABILITY>
23.6074370036933

> <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

> <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>
11.248791734076237

> <JCHEM_PKA_STRONGEST_BASIC>
3.619861147697374

> <JCHEM_POLAR_SURFACE_AREA>
44.7

> <JCHEM_REFRACTIVITY>
63.250600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00261

> <SECONDARY_ACCESSION_NUMBERS>
APRD00798

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Anagrelide

> <SYNONYMS>
Anagrelida; Anagrelide; Anagrelidum

> <PRODUCTS>
Agrylin; Anagrelide; Anagrelide Hydrochloride; Anagrelide Mylan; Dom-anagrelide; Mylan-anagrelide; PHL-anagrelide; PMS-anagrelide; Sandoz Anagrelide; Xagrid

> <SALTS>
Anagrelide hydrochloride; Anagrelide hydrochloride monohydrate

$$$$