Mrv1909 05201914292D          

 34 38  0  0  1  0            999 V2000
    4.8908    7.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059    7.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608    6.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260    6.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809    7.0445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413    6.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    5.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852    4.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721    5.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    5.2402    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436    6.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9282    6.5570    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  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
 12 11  1  0  0  0  0
 12  7  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
  4 26  2  0  0  0  0
 26 27  1  0  0  0  0
  2 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14822

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC(C(=O)N2CCCC[C@H]2CNC(=O)C2=CC=CC3=C2C=CO3)=C(S1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1

> <INCHI_KEY>
ZJXIUGNEAIHSBI-IBGZPJMESA-N

> <FORMULA>
C26H24FN3O3S

> <MOLECULAR_WEIGHT>
477.55

> <EXACT_MASS>
477.152240982

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
49.12115073443508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl}-1-benzofuran-4-carboxamide

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
4.170873298333334

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.995609633539202

> <JCHEM_PKA_STRONGEST_BASIC>
0.4515815409450944

> <JCHEM_POLAR_SURFACE_AREA>
75.44

> <JCHEM_REFRACTIVITY>
128.061

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14822

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SB-649868

$$$$