Mrv0541 06191310312D          

 17 19  0  0  0  0            999 V2000
    6.6574   -2.5850    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0105   -4.8989    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8010   -3.8225    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.8010   -4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5154   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5154   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2299   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2299   -4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0864   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3721   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0105   -3.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4920   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6574   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3721   -4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6574   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430   -4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
CHEM022001

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=CC=CC=C1C[N+]1=CC2=C(CC1)SC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H13ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8,10H,5,7,9H2/q+1

> <INCHI_KEY>
RLTCLQFOWWSHJX-UHFFFAOYSA-N

> <FORMULA>
C14H13ClNS

> <MOLECULAR_WEIGHT>
262.778

> <EXACT_MASS>
262.045722818

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.48875510689821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2-chlorophenyl)methyl]-6H,7H-thieno[3,2-c]pyridin-5-ium

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.6869071708615874

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-8.36712221213264

> <JCHEM_POLAR_SURFACE_AREA>
3.01

> <JCHEM_REFRACTIVITY>
85.43470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2-chlorophenyl)methyl]-6H,7H-thieno[3,2-c]pyridin-5-ium

> <JCHEM_VEBER_RULE>
1

> <NAME>
Thienodihydropyridinium

$$$$