ESX
  Mrv0541 02231217412D          

 12 13  0  0  0  0            999 V2000
   -1.5296   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421    0.4848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421   -0.9441    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2197   -0.8971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -0.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649    0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2197    0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794   -1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938   -0.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794    0.5954    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>
DB04446

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H3,10,11)/p+1

> <INCHI_KEY>
JZWDLUGQTRKBNA-UHFFFAOYSA-O

> <FORMULA>
C9H9N2S

> <MOLECULAR_WEIGHT>
177.246

> <EXACT_MASS>
177.048643988

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9785398805928819

> <JCHEM_AVERAGE_POLARIZABILITY>
18.866980830183792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[amino(1-benzothiophen-2-yl)methylidene]azanium

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
1.9021785066666665

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.658946396018763

> <JCHEM_POLAR_SURFACE_AREA>
51.61

> <JCHEM_REFRACTIVITY>
61.654700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04446

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01365

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benzo[B]Thiophene-2-Carboxamidine

$$$$