8251
  -OEChem-12141917293D

 37 38  0     0  0  0  0  0  0999 V2000
   -0.0017   -1.2803   -0.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5078    2.4385    0.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5411    2.3702   -0.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887   -1.2175   -0.0928 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3929   -1.1785    0.2047 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4059    1.6950    0.6240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4732    1.5445   -0.7484 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953   -2.0517    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919   -2.0367    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947   -0.9712   -1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7802   -0.6906    1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385   -0.7253    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294   -0.9345   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199    0.3426   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000    0.3988    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0277   -0.1816   -1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9053    0.1189    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    0.0704    0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1610   -0.1315   -0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070    1.1749   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7815    1.2454    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -2.7859   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -2.5999    0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3157   -2.7689   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356   -2.5837    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848   -1.4030   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1916   -0.9414    2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621   -0.9678    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6318   -1.3727   -1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4321    0.0159   -2.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2243    0.5207    2.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5029    0.4612    1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6731    0.0640   -1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1984    1.3595   -1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0849    1.6406    1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8624    2.7677    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9710    2.5200   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 36  1  0  0  0  0
  3  7  1  0  0  0  0
  3 37  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  5 13  1  0  0  0  0
  6 20  2  3  0  0  0
  7 21  2  3  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  0  0  0  0
 12 18  2  0  0  0  0
 12 28  1  0  0  0  0
 13 19  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  CHG  2   4   1   5   1
M  END
> <DATABASE_ID>
DB13750

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HIGRLDNHDGYWQJ-UHFFFAOYSA-P/SDF?record_type=3d

> <SMILES>
O\N=C\C1=CC=[N+](COC[N+]2=CC=C(\C=N\O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-10H,11-12H2/p+2

> <INCHI_KEY>
HIGRLDNHDGYWQJ-UHFFFAOYSA-P

> <FORMULA>
C14H16N4O3

> <MOLECULAR_WEIGHT>
288.3018

> <EXACT_MASS>
288.122240398

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.6311592512101871

> <JCHEM_AVERAGE_POLARIZABILITY>
30.4698015140537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(E)-(hydroxyimino)methyl]-1-[({4-[(E)-(hydroxyimino)methyl]pyridin-1-ium-1-yl}methoxy)methyl]pyridin-1-ium

> <ALOGPS_LOGP>
-2.66

> <JCHEM_LOGP>
-6.9299242472768245

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
8.113631818671369

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.511571902501989

> <JCHEM_PKA_STRONGEST_BASIC>
1.0508006613193481

> <JCHEM_POLAR_SURFACE_AREA>
82.17

> <JCHEM_REFRACTIVITY>
79.61789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niridazole

> <JCHEM_VEBER_RULE>
0

$$$$