10457387
  -OEChem-10051722493D

 51 53  0     0  0  0  0  0  0999 V2000
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   -7.3261   -2.9888   -0.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177    0.6403    0.3300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251   -0.2565    0.0914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2639   -3.9906   -0.1071 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1318   -0.8014    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7454   -0.0397   -0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6652   -2.2384    0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073   -0.7811    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2634   -0.1732   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1877   -2.2488    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751    0.6478    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903    1.9971    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856    2.0155    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    2.0671   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    1.9783    1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492    2.0816   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323    1.9931    1.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879    2.0448    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2030    0.8410    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5809    0.8372    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151   -0.3984   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4559   -1.5632   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0768   -1.4392    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0889   -2.8685   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4488   -0.3072    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3523   -0.4455   -1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5060    1.0271   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2706   -2.7847   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3247   -2.7596    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2023   -1.3280    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608   -1.3062   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4299    1.1724    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603    0.1148    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.5191    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12585

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)C1=CC=C(OC2=C(F)C=C(CNCCC3CCOCC3)C=C2)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24FN3O3/c21-17-11-15(12-23-8-5-14-6-9-26-10-7-14)1-3-18(17)27-19-4-2-16(13-24-19)20(22)25/h1-4,11,13-14,23H,5-10,12H2,(H2,22,25)

> <INCHI_KEY>
QWNDOCKIKKQJNN-UHFFFAOYSA-N

> <FORMULA>
C20H24FN3O3

> <MOLECULAR_WEIGHT>
373.428

> <EXACT_MASS>
373.180169808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.1028413616848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[2-fluoro-4-({[2-(oxan-4-yl)ethyl]amino}methyl)phenoxy]pyridine-3-carboxamide

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.190410942333333

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.462315314668146

> <JCHEM_PKA_STRONGEST_BASIC>
9.273428266850381

> <JCHEM_POLAR_SURFACE_AREA>
86.47

> <JCHEM_REFRACTIVITY>
100.9697

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[2-fluoro-4-({[2-(oxan-4-yl)ethyl]amino}methyl)phenoxy]pyridine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$