STS
  Mrv0541 02241214112D          

 20 22  0  0  0  0            999 V2000
   -2.2841   -1.4845    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591   -1.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466   -0.7701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2216   -0.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634   -1.4375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634   -0.1026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769   -0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769   -1.1826    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7625   -1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591   -0.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466    0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    1.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909    1.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546   -1.2758    0.0000 H   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
  3 13  1  6  0  0  0
  3 20  1  6  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
DB08575

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CS)(CC1=CC=CC=C1)C1=NC2=C(N1)C=C[NH+]=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N3S/c19-10-12(8-11-4-2-1-3-5-11)15-17-13-6-7-16-9-14(13)18-15/h1-7,9,12,19H,8,10H2,(H,17,18)/p+1/t12-/m1/s1

> <INCHI_KEY>
DCUCDCAIOMIBEA-GFCCVEGCSA-O

> <FORMULA>
C15H16N3S

> <MOLECULAR_WEIGHT>
270.373

> <EXACT_MASS>
270.106493217

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.04090750083963479

> <JCHEM_AVERAGE_POLARIZABILITY>
29.390735471993068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S)-1-phenyl-3-sulfanylpropan-2-yl]-1H-imidazo[4,5-c]pyridin-5-ium

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
2.9573893049999995

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.325483574137328

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.065600723066384

> <JCHEM_PKA_STRONGEST_BASIC>
5.643108201679179

> <JCHEM_POLAR_SURFACE_AREA>
42.82

> <JCHEM_REFRACTIVITY>
80.21170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08575

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(1S)-1-BENZYL-2-SULFANYLETHYL]-1H-IMIDAZO[4,5-C]PYRIDIN-5-IUM

$$$$