2182
  -OEChem-10051719113D

 23 25  0     0  0  0  0  0  0999 V2000
    2.4956   -2.5151   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   -0.4201    0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9935   -0.2745    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654   -0.6490   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    1.5399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0609    1.0301   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -1.3187   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -0.3322    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912    0.7037   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -1.3578    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6141    1.0565    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741   -0.1650   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795   -0.8033   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957    1.9462    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472    0.0936   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057    1.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238   -1.9509   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240   -1.9514    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566   -1.9499    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568   -1.9509   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355    2.5453    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248    3.0201    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    2.1789    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00261

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$