444753
  -OEChem-10051720353D

 21 22  0     0  0  0  0  0  0999 V2000
   -0.5915   -1.5284    0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395   -1.0354   -0.0011 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4613    1.2741    0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089    0.6451   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454   -0.7465    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296   -0.0441   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735    1.0314   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9853    1.4331   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -1.3623    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536    0.0656    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    0.8254   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535   -0.5579    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874    2.0675   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153    2.5181   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -2.4444    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    1.4409   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3363   -1.0216    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6500   -0.9502   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309   -1.9636   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428    2.1439    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741    1.3343    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 10  2  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB04446

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$