Mrv1652310211601022D          

 27 29  0  0  0  0            999 V2000
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   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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 11 16  1  0  0  0  0
  4 17  1  0  0  0  0
  3 18  1  0  0  0  0
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 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12585

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB12585

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ondelopran

> <SYNONYMS>
Ondelopran

$$$$