Mrv1652310201623472D          

 28 30  0  0  0  0            999 V2000
    3.9849    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -1.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.1743    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -3.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -4.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -0.5868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    0.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    1.8882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    3.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    3.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    3.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467    3.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12270

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB12270

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Losmapimod

> <SYNONYMS>
Losmapimod

$$$$