Mrv1909 12141922032D          

 16 17  0  0  0  0            999 V2000
   -2.8514   -0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380   -1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398    0.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246   -0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -0.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087   -1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    1.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130    0.4182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237    0.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    0.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526    0.0157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1314    1.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0
  5  4  2  0  0  0  0
  8  9  1  0  0  0  0
  4  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  2  3  1  0  0  0  0
  9 12  2  0  0  0  0
  5  6  1  0  0  0  0
 12 13  1  0  0  0  0
  3  6  2  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 14 15  1  0  0  0  0
  1  2  2  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13680

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)N\N=C1/C=CC2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H9N3O2/c12-11(16)14-13-9-6-5-7-3-1-2-4-8(7)10(9)15/h1-6H,(H3,12,14,16)/b13-9+

> <INCHI_KEY>
TZGBBMBARSFJBG-UKTHLTGXSA-N

> <FORMULA>
C11H9N3O2

> <MOLECULAR_WEIGHT>
215.212

> <EXACT_MASS>
215.069476542

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.2832328874558443e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
21.200281552582908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2E)-1-oxo-1,2-dihydronaphthalen-2-ylidene]amino}urea

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.2959657716666668

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.641307261311445

> <JCHEM_PKA_STRONGEST_BASIC>
-1.15659409598297

> <JCHEM_POLAR_SURFACE_AREA>
84.55000000000001

> <JCHEM_REFRACTIVITY>
59.764700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niridazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13680

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Naftazone

> <SYNONYMS>
Naftazona; Naftazone; Naftazonum

> <INTERNATIONAL_BRANDS>
Mediaven; Mediavene

$$$$