ESP
  Mrv0541 02231217142D          

 12 13  0  0  0  0            999 V2000
   -1.5451   -0.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201   -0.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576    0.3467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576   -1.0823    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2352   -1.0352    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494   -0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494    0.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352    0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   -1.1928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784   -0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784    0.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639    0.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  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
M  CHG  1   4   1
M  END
> <DATABASE_ID>
DB03876

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=[NH2+])C1=CC2=C(S1)N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C8H7N3S/c9-7(10)6-4-5-2-1-3-11-8(5)12-6/h1-4H,(H3,9,10)/p+1

> <INCHI_KEY>
GZEJMYFXZMUAEC-UHFFFAOYSA-O

> <FORMULA>
C8H8N3S

> <MOLECULAR_WEIGHT>
178.234

> <EXACT_MASS>
178.043892961

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9678326430182935

> <JCHEM_AVERAGE_POLARIZABILITY>
18.23930252118076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[amino({thieno[2,3-b]pyridin-2-yl})methylidene]azanium

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
1.0519681346666665

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.478384419694178

> <JCHEM_POLAR_SURFACE_AREA>
64.5

> <JCHEM_REFRACTIVITY>
59.4504

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03876

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01363

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thieno[2,3-B]Pyridine-2-Carboxamidine

$$$$