Mrv1718006121809502D          

 21 24  0  0  1  0            999 V2000
   -6.8343    1.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4218    1.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5968    1.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448    2.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911    2.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774    1.1988    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1843    1.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5968    0.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4218    0.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1843   -0.4017    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767    2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622    2.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767    3.2568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622    3.6693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8622    4.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477    4.9068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332    4.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332    3.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477    3.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102    3.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102    4.3568    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  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  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
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11726

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=C2SC(=CC2=CC=C1)C(=O)N[C@H]1CN2CCC1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/t13-/m0/s1

> <INCHI_KEY>
SSRDSYXGYPJKRR-ZDUSSCGKSA-N

> <FORMULA>
C16H17ClN2OS

> <MOLECULAR_WEIGHT>
320.84

> <EXACT_MASS>
320.075012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
33.79362868295045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.035720071

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.41992891035025

> <JCHEM_PKA_STRONGEST_BASIC>
7.277528906098705

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
85.9324

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
encenicline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB11726

> <SECONDARY_ACCESSION_NUMBERS>
DB06341

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Encenicline

> <SYNONYMS>
Encenicline

> <SALTS>
Encenicline hydrochloride

$$$$