5775429
  -OEChem-12141917033D

 25 26  0     0  0  0  0  0  0999 V2000
   -0.1893   -2.2278    0.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684   -1.0483   -0.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320   -0.5774    0.3063 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    0.3522    0.3503 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514    1.0864   -0.0367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -0.4781    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444    0.9112   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135   -1.0290    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935    1.8145    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -0.0735    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771   -1.3380   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2401    1.4305   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643    1.3749    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608   -0.8065   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3423    0.5745   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618    0.0343   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845    2.8818   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542   -2.4165    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072    2.5042   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466    2.1223    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0207   -1.4687   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3437    0.9864   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523    1.2327    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087    1.0043   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7767    1.9717    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4 16  1  0  0  0  0
  4 23  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13680

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$