Mrv1652306031609352D          

 19 20  0  0  0  0            999 V2000
   -2.2438    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5537    0.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5281   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156   -2.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7830   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    2.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182   -0.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156   -2.0541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031   -0.7845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    3.3986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8301   -3.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5677   -1.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635   -1.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708    3.8111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418    3.8111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237    2.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  2  0  0  0  0
 10  3  2  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  4  1  0  0  0  0
 12  9  1  0  0  0  0
 10 12  1  4  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
 15  7  2  0  0  0  0
 16  9  2  0  0  0  0
 17 13  2  0  0  0  0
 18 13  2  0  0  0  0
 19  6  1  0  0  0  0
 19  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045687

> <DATABASE_NAME>
chemdb

> <SMILES>
OCN1C(=O)CN(N=CC2=CC=C(O2)N(=O)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N4O6/c14-5-11-7(15)4-12(9(11)16)10-3-6-1-2-8(19-6)13(17)18/h1-3,14H,4-5H2

> <INCHI_KEY>
UIDWQGRXEVDFCA-UHFFFAOYSA-N

> <FORMULA>
C9H8N4O6

> <MOLECULAR_WEIGHT>
268.185

> <EXACT_MASS>
268.044383994

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.59266579983036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(hydroxymethyl)-1-{[(5-nitrofuran-2-yl)methylidene]amino}imidazolidine-2,4-dione

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-0.577774996333333

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.935797164429239

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.836698180157512

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0932157936452445

> <JCHEM_POLAR_SURFACE_AREA>
132.16999999999996

> <JCHEM_REFRACTIVITY>
59.1126

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(hydroxymethyl)-1-{[(5-nitrofuran-2-yl)methylidene]amino}imidazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
nifurtoinol

> <CAS>
1088-92-2

$$$$