Mrv1909 05201915192D          

 19 20  0  0  0  0            999 V2000
    3.5330   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3909   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8198   -2.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5343   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6206   -0.8287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4275   -0.6572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8400   -1.3716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2880   -1.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4595   -2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2441   -3.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4157   -3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8026   -4.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0180   -4.1507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049   -4.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8464   -3.3437    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15357

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCOC1=NSN=C1C1=CCCN(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3

> <INCHI_KEY>
JOLJIIDDOBNFHW-UHFFFAOYSA-N

> <FORMULA>
C14H23N3OS

> <MOLECULAR_WEIGHT>
281.42

> <EXACT_MASS>
281.156183547

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.5535461986337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.768544550666667

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.696646764982575

> <JCHEM_POLAR_SURFACE_AREA>
38.25000000000001

> <JCHEM_REFRACTIVITY>
81.7262

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e-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>
1

> <DRUGBANK_ID>
DB15357

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Xanomeline

> <SYNONYMS>
Xanomeline

$$$$