1746
  -OEChem-10051720093D

 21 22  0     0  0  0  0  0  0999 V2000
    2.1707    3.0042   -0.0004 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685   -1.6886    0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8998   -0.8249   -0.0017 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4261    1.4589    0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561   -1.1105    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091   -0.1091   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672    0.9175   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336   -1.8839    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371    0.1532   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073    0.1810    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685   -1.2327    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142    1.9121   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896   -2.9693    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1170    0.6249   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834   -1.8190    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8951   -0.6308   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5948   -1.7921   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924    2.2481    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197    1.6639    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 12  2  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB03136

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YERQOXAYAFWFEJ-UHFFFAOYSA-O/SDF?record_type=3d

> <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

$$$$