Mrv1652306031606172D          

 19 20  0  0  0  0            999 V2000
   -3.3130   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7980   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2527   -3.0702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624   -1.8216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473   -2.4890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926   -0.4867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691    0.4394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  9  2  0  0  0  0
 12  7  2  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  2  0  0  0  0
 17  8  1  0  0  0  0
 17 10  1  0  0  0  0
 18  1  1  0  0  0  0
 19  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042816

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=C(\[H])C1=NNC(=N)C=C1)C1=CC=C(O1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N4O3/c11-9-5-2-7(12-13-9)1-3-8-4-6-10(17-8)14(15)16/h1-6H,(H2,11,13)/b3-1+

> <INCHI_KEY>
XDWLRMBWIWKFNC-HNQUOIGGSA-N

> <FORMULA>
C10H8N4O3

> <MOLECULAR_WEIGHT>
232.199

> <EXACT_MASS>
232.059640134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
22.242454195255256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2,3-dihydropyridazin-3-imine

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.2867177133333332

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.18773092281968

> <JCHEM_PKA_STRONGEST_BASIC>
2.283877226122901

> <JCHEM_POLAR_SURFACE_AREA>
107.2

> <JCHEM_REFRACTIVITY>
82.90939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-2H-pyridazin-3-imine

> <JCHEM_VEBER_RULE>
0

> <NAME>
nifurprazin

> <CAS>
1614-20-6

$$$$