11552706
  -OEChem-10051722433D

 54 56  0     0  0  0  0  0  0999 V2000
    3.6004   -3.4355    1.0865 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990    2.0181   -1.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6097    0.1666   -2.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096    1.1503    0.5479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9891   -0.2040    0.0582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -0.2539    0.5996 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051    2.1959    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0079    1.9307    0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6838    2.1443   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560    1.1284   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9482    1.1043    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    0.0197   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4178   -0.0386    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3440    2.4296    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5303    0.8976    2.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4810    1.1969    0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803    0.1769   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130   -1.2018    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941   -0.8869   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756   -2.1091    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323   -2.2662    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057   -0.6987   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -0.0859   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367   -0.3115   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581   -3.2696    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -0.9657   -1.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648   -0.7633   -1.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716   -0.0688    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1986    3.1707    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2773    0.9291    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5383    2.7194    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9949    3.0767   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7351    1.2857   -1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7537    0.4464    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7494    0.1086   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8436   -0.9928    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7347    3.2789    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5871    2.6030   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2531    2.4467    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9463    1.6830    3.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8916   -0.0652    2.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4424    0.9212    2.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8088    1.3675   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9489    0.2700    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8664    2.0188    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    1.1309   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650   -1.3770    0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5877   -0.5166    0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -3.5945   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -4.1343    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601   -3.0063    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -1.3237   -2.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829   -0.9697   -2.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200    0.3170    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 10  2  0  0  0  0
  3 23  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 34  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  5 48  1  0  0  0  0
  6 22  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
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 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  2  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12270

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(C=C(C=C1F)C(=O)NC1CC1)C1=CC=C(C=N1)C(=O)NCC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H26FN3O2/c1-13-17(9-15(10-18(13)23)21(28)26-16-6-7-16)19-8-5-14(11-24-19)20(27)25-12-22(2,3)4/h5,8-11,16H,6-7,12H2,1-4H3,(H,25,27)(H,26,28)

> <INCHI_KEY>
KKYABQBFGDZVNQ-UHFFFAOYSA-N

> <FORMULA>
C22H26FN3O2

> <MOLECULAR_WEIGHT>
383.467

> <EXACT_MASS>
383.200905252

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.790304033072154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)pyridine-3-carboxamide

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.6812736850000007

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.776205794023802

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.863908308253283

> <JCHEM_PKA_STRONGEST_BASIC>
2.6045795194998034

> <JCHEM_POLAR_SURFACE_AREA>
71.09

> <JCHEM_REFRACTIVITY>
107.22659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
losmapimod

> <JCHEM_VEBER_RULE>
0

$$$$