16659285
  -OEChem-05201911113D

 46 51  0     0  0  0  0  0  0999 V2000
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   -4.8540    1.1920   -0.3964 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6733   -2.1765   -0.1549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6733   -2.1764    0.1548 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210    1.3852    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210    1.3852   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178    0.2665   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178    0.2665    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988    1.4218    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989    1.4217   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312    0.2068   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312    0.2067    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    2.5599    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761    2.5599   -0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692    2.5966    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693    2.5965   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.0724    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -0.0724   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508   -0.7895   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2508   -0.7895    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4205   -0.1177   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4205   -0.1176    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909   -2.1541    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2909   -2.1540   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5952   -0.8501   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5951   -0.8502    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5161   -2.7954    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5161   -2.7954   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686   -0.7185   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -0.7185    0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    3.4761    0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8401    3.4762   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572   -1.6328   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572   -1.6328    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689    3.5118    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690    3.5118   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4340    0.9457   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4117   -2.7249    0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4116   -2.7248   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5347   -0.3732   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5347   -0.3733    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6018   -3.8585    0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6018   -3.8585   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  1 35  1  0  0  0  0
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 30 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15308

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N1C2=CC(=CC=C2N=C1C1=CC=NC=C1)C1=CC2=C(C=C1)N=C(N2)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H16N6/c1-3-19-21(29-23(27-19)15-5-9-25-10-6-15)13-17(1)18-2-4-20-22(14-18)30-24(28-20)16-7-11-26-12-8-16/h1-14H,(H,27,29)(H,28,30)

> <INCHI_KEY>
UHQFBTAJFNVZIV-UHFFFAOYSA-N

> <FORMULA>
C24H16N6

> <MOLECULAR_WEIGHT>
388.434

> <EXACT_MASS>
388.143644539

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
44.1843439957182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(pyridin-4-yl)-6-[2-(pyridin-4-yl)-1H-1,3-benzodiazol-6-yl]-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.807183188666666

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.576245862138844

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.96901970827512

> <JCHEM_PKA_STRONGEST_BASIC>
5.41131230222191

> <JCHEM_POLAR_SURFACE_AREA>
83.14

> <JCHEM_REFRACTIVITY>
134.90460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$