ESI
  Mrv0541 02231216432D          

 13 14  0  0  0  0            999 V2000
   -0.8071    0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    0.8144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196   -0.6145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5029   -0.5675    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875   -0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029    0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019   -0.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019    0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019    1.7499    0.0000 I   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
 12 13  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
DB03136

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=[NH2+])C1=CC2=C(S1)C=CC=C2I

> <INCHI_IDENTIFIER>
InChI=1S/C9H7IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)/p+1

> <INCHI_KEY>
YERQOXAYAFWFEJ-UHFFFAOYSA-O

> <FORMULA>
C9H8IN2S

> <MOLECULAR_WEIGHT>
303.143

> <EXACT_MASS>
302.945287376

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9749752919698907

> <JCHEM_AVERAGE_POLARIZABILITY>
24.18925590009546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[amino(4-iodo-1-benzothiophen-2-yl)methylidene]azanium

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
2.831122985

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.590624590720346

> <JCHEM_POLAR_SURFACE_AREA>
51.61

> <JCHEM_REFRACTIVITY>
75.0172

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03136

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01360

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Iodobenzo[B]Thiophene-2-Carboxamidine

$$$$