Mrv1909 05201914382D          

 27 30  0  0  1  0            999 V2000
   -2.2539   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -3.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -4.5695    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964   -3.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264   -5.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908   -5.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -6.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962   -6.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811   -7.2393    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318   -5.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468   -5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  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
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14966

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)C1=CSC(=N1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/t16-/m1/s1

> <INCHI_KEY>
YFHRCLAKZBDRHN-MRXNPFEDSA-N

> <FORMULA>
C20H24FN3O2S

> <MOLECULAR_WEIGHT>
389.49

> <EXACT_MASS>
389.157326362

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.1447920228851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-1-azabicyclo[2.2.2]octan-3-yl N-{2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl}carbamate

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.822067977999998

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.376900289558055

> <JCHEM_PKA_STRONGEST_BASIC>
9.011114904395292

> <JCHEM_POLAR_SURFACE_AREA>
54.46

> <JCHEM_REFRACTIVITY>
112.78050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.81e-03 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>
DB14966

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Venglustat

> <SYNONYMS>
GENZ-682452; Venglustat

> <SALTS>
Venglustat malate

$$$$