Mrv1572004221605202D          

 16 16  0  0  0  0            999 V2000
    1.4289   -0.0000    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
    1.4289    0.8250    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   -0.4125    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
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 N   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
    2.1434    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  5  2  0  0  0  0
 13  6  2  0  0  0  0
 14  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018969

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(=N)NN=C1C=CC(C=C1)=NNC(S)=N

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N7S/c9-7(10)14-12-5-1-3-6(4-2-5)13-15-8(11)16/h1-4H,(H4,9,10,14)(H3,11,15,16)/b12-5-,13-6+

> <INCHI_KEY>
MLMFUKWWZIZRHX-UWRPRBHNSA-N

> <FORMULA>
C8H11N7S

> <MOLECULAR_WEIGHT>
237.29

> <EXACT_MASS>
237.079664556

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
24.039182630750695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[4-(carbamimidamidoimino)cyclohexa-2,5-dien-1-ylidene]amino}carbamimidothioic acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
1.2396513638790367

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.7970421317102465

> <JCHEM_PKA_STRONGEST_BASIC>
8.090600264939656

> <JCHEM_POLAR_SURFACE_AREA>
122.5

> <JCHEM_REFRACTIVITY>
109.1157

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ambazone

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ambazone

> <CAS>
539-21-9

> <SYNONYMS>
1,4-benzoquinoneguanylhydrazonethiosemicarbazone

$$$$