Mrv1652310201623022D          

 13 13  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11940

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=S)N\N=C\C1=C(N)C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N5S/c8-5-2-1-3-10-6(5)4-11-12-7(9)13/h1-4H,8H2,(H3,9,12,13)/b11-4+

> <INCHI_KEY>
XMYKNCNAZKMVQN-NYYWCZLTSA-N

> <FORMULA>
C7H9N5S

> <MOLECULAR_WEIGHT>
195.24

> <EXACT_MASS>
195.057866484

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
19.804500104020867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(E)-[(3-aminopyridin-2-yl)methylidene]amino]thiourea

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.2932290839999999

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.506770977271337

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.666762920017455

> <JCHEM_PKA_STRONGEST_BASIC>
4.949181509680824

> <JCHEM_POLAR_SURFACE_AREA>
89.32

> <JCHEM_REFRACTIVITY>
56.390899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-[(3-aminopyridin-2-yl)methylidene]aminothiourea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11940

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Triapine

> <SYNONYMS>
3-Aminopyridine-2-carboxaldehyde thiosemicarbazone

$$$$