Mrv0541 09041312212D          

 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   -5.0599    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
    5.9429   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6574   -5.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429   -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  2  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>
DBMET01208

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=CC=C1C[N+]1=CC2=C(SC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-8,10H,9H2/q+1

> <INCHI_KEY>
OQXLLGWEACZMFD-UHFFFAOYSA-N

> <FORMULA>
C14H11ClNS

> <MOLECULAR_WEIGHT>
260.762

> <EXACT_MASS>
260.030072754

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.773584146608147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
0.0167476191949206

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
3.88

> <JCHEM_REFRACTIVITY>
72.81400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01208

> <NAME>
Thienopyridinium

> <UNII>
55S159V58P

$$$$