9571836
  -OEChem-10051722373D

 22 22  0     0  0  0  0  0  0999 V2000
    5.0928   -0.6688    0.0015 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699    1.2129   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -2.3563    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    0.0849   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -0.5688   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412    1.4889    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438   -0.9531    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231   -0.1383   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928   -0.3421    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5817    1.0456    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2212   -0.6980   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.7711   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202    0.1222   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035   -0.9350    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5445    1.5436    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -1.7913   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    2.8560   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601   -2.8402    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9929   -2.9079    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226   -1.5840   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465    1.9672   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3749    2.0669    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11940

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XMYKNCNAZKMVQN-NYYWCZLTSA-N/SDF?record_type=3d

> <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

$$$$