129052159
  -OEChem-04252316493D

 51 54  0     0  0  0  0  0  0999 V2000
    6.1665    2.4968    1.1296 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039   -2.5831   -0.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547   -1.4016   -1.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707   -0.6698    1.5644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3200    1.2376    0.3723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0202   -0.8361    0.7588 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -0.5267    0.2700 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494    0.5952   -0.8513 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8374    0.1348   -1.0665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098   -0.1926    1.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899   -0.4188    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0549    0.0325    0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398   -0.8892    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382   -1.1597    1.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5376    1.1403   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9541   -0.1633    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225   -1.3670    0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2875    2.0529   -0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1895   -0.5995   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5145    1.6017   -1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9594    0.2995   -1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754   -1.2432   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409   -2.4923   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696   -0.7224   -1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7140    1.2691   -1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9390    1.0043   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0893    1.6440    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2354    1.3740    1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9388   -0.1027   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1828    0.4852    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6212    0.6618    2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9405   -1.0666    2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547    0.4608    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7987   -1.2723    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414   -1.7442    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   -0.0127    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802    0.1207    2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562   -0.3163    2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   -2.0482    2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7261    2.0562    0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9401    3.0630   -1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5441   -1.6092   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1330    2.2783   -2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9176   -0.0220   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076   -3.3644   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4980    2.3426   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774    0.9376   -2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9715    1.1081   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3896    1.8554    2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6465   -0.8032   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0835    0.2598    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 17  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB17692

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=CN=C1CNC(=O)C1=COC(CCNCCC2=NC3=CC=CC=C3N2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21FN6O2/c22-14-4-3-9-24-17(14)12-25-21(29)18-13-30-20(28-18)8-11-23-10-7-19-26-15-5-1-2-6-16(15)27-19/h1-6,9,13,23H,7-8,10-12H2,(H,25,29)(H,26,27)

> <INCHI_KEY>
KNYVRFXIVWUGBZ-UHFFFAOYSA-N

> <FORMULA>
C21H21FN6O2

> <MOLECULAR_WEIGHT>
408.437

> <EXACT_MASS>
408.171002103

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.2030951307240945

> <JCHEM_AVERAGE_POLARIZABILITY>
43.14267558594054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-{[2-(1H-1,3-benzodiazol-2-yl)ethyl]amino}ethyl)-N-[(3-fluoropyridin-2-yl)methyl]-1,3-oxazole-4-carboxamide

> <JCHEM_LOGP>
1.2957169099999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
108.73

> <JCHEM_REFRACTIVITY>
107.34430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{[2-(1H-1,3-benzodiazol-2-yl)ethyl]amino}ethyl)-N-[(3-fluoropyridin-2-yl)methyl]-1,3-oxazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$