123618
  -OEChem-01102015243D

 45 48  0     0  0  0  0  0  0999 V2000
    0.8873    5.1461   -1.2476 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262   -1.4534    0.6131 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5954   -1.0845   -0.5483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088   -0.4903    0.8171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516   -2.3069   -0.4539 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768   -2.4341    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800   -2.1159   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034   -2.4688    1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264   -0.9175   -1.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2061   -1.2486    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995   -1.4606    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790   -0.7263    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188    0.5966    1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546   -1.8653   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160    1.8144    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891   -0.0618    0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2949   -2.3858   -1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6137   -0.5938   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5206   -1.7350   -0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751    2.7601    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096    1.9758    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012    3.8892   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836    3.1048   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281    4.0615   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062   -3.4253    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -1.9354   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874   -2.9942   -1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8840   -3.3740    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996   -2.5391    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991    0.0094   -1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661   -0.8158   -2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122   -1.3836    1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196   -0.3387    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103   -0.7518    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1974   -0.2663   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789    0.2656    2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638    0.8272    2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764    0.8140    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -3.2721   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5791   -0.1114    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4126   -2.1255   -1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106    2.6518    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740    1.2597    0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439    4.6360   -0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195    3.2418   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 34  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 35  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
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 20 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06457

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=C(CN2C(NC3CCNCC3)=NC3=CC=CC=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21FN4/c20-15-7-5-14(6-8-15)13-24-18-4-2-1-3-17(18)23-19(24)22-16-9-11-21-12-10-16/h1-8,16,21H,9-13H2,(H,22,23)

> <INCHI_KEY>
SFOVDSLXFUGAIV-UHFFFAOYSA-N

> <FORMULA>
C19H21FN4

> <MOLECULAR_WEIGHT>
324.403

> <EXACT_MASS>
324.175024855

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.21569584717943

> <JCHEM_AVERAGE_POLARIZABILITY>
35.376706509376746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(4-fluorophenyl)methyl]-N-(piperidin-4-yl)-1H-1,3-benzodiazol-2-amine

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.1511414403333324

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.979895212556183

> <JCHEM_POLAR_SURFACE_AREA>
41.88

> <JCHEM_REFRACTIVITY>
94.5177

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[2-(2,4-dimethylphenoxy)phenyl]-1,3-thiazol-2-yl}-1,3-diazinan-2-imine

> <JCHEM_VEBER_RULE>
0

$$$$