Mrv1652306231722422D          

 19 20  0  0  0  0            999 V2000
    4.0477   -3.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927   -4.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677   -4.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128   -3.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802   -2.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802   -2.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658   -1.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658   -0.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513   -0.4425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513    0.3825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839    0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    1.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539    2.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638    1.6520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187    0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4034    0.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828   -4.8545    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8184   -5.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623   -4.7683    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
  3 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  2  17   1  19  -1
M  END
> <DATABASE_ID>
DB13475

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+](=O)C1=CC=C(O1)\C=C\C=N\N1CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N4O5/c15-8-6-13(10(16)12-8)11-5-1-2-7-3-4-9(19-7)14(17)18/h1-5H,6H2,(H,12,15,16)/b2-1+,11-5+

> <INCHI_KEY>
DECBQELQORZLLP-UAIOPKHMSA-N

> <FORMULA>
C10H8N4O5

> <MOLECULAR_WEIGHT>
264.197

> <EXACT_MASS>
264.049469374

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
24.077190738703226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(E)-[(2E)-3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]amino]imidazolidine-2,4-dione

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.0702718546666666

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.733685553575963

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.233701214690921

> <JCHEM_PKA_STRONGEST_BASIC>
0.48237944873830674

> <JCHEM_POLAR_SURFACE_AREA>
118.05000000000001

> <JCHEM_REFRACTIVITY>
61.6024

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(E)-[(2E)-3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]amino]imidazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13475

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Furazidin

> <SYNONYMS>
Furazidine

$$$$