Mrv1909 12141922122D          

 16 16  0  0  0  0            999 V2000
    0.7137    0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.8267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    0.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    0.4067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    1.6469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -0.8231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454   -0.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554   -0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -0.4084    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542   -1.6469    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  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  1  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13697

> <DATABASE_NAME>
drugbank

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

> <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>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9214808782016786

> <JCHEM_AVERAGE_POLARIZABILITY>
24.143237724043434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
0.2851447976666668

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.466821873205944

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.636354246515474

> <JCHEM_PKA_STRONGEST_BASIC>
8.06917464243364

> <JCHEM_POLAR_SURFACE_AREA>
124.67

> <JCHEM_REFRACTIVITY>
89.42809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niridazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13697

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ambazone

> <SYNONYMS>
Ambazona; Ambazone; Ambazonum

> <INTERNATIONAL_BRANDS>
Inversal; Iversal; Ivertol; Promassol

$$$$