Mrv1902 03121922332D          

 20 21  0  0  0  0            999 V2000
    2.9840   -4.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689   -4.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635   -4.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074   -3.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333   -3.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279   -4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128   -3.3335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5225   -4.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387   -2.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622   -1.9124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19  4  1  0  0  0  0
 20  5  1  0  0  0  0
M  CHG  2  14   1  17  -1
M  END
> <DATABASE_ID>
DB11436

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(\[H])C1=NC(CO)=CC=C1)C1=CC=C(O1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H10N2O4/c15-8-10-3-1-2-9(13-10)4-5-11-6-7-12(18-11)14(16)17/h1-7,15H,8H2/b5-4+

> <INCHI_KEY>
JQKHJQJVKRFMCO-SNAWJCMRSA-N

> <FORMULA>
C12H10N2O4

> <MOLECULAR_WEIGHT>
246.222

> <EXACT_MASS>
246.06405681

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
24.529322708944026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{6-[(1E)-2-(5-nitrofuran-2-yl)ethenyl]pyridin-2-yl}methanol

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.7327194973333333

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.224803981676477

> <JCHEM_PKA_STRONGEST_BASIC>
4.162604970274949

> <JCHEM_POLAR_SURFACE_AREA>
89.4

> <JCHEM_REFRACTIVITY>
63.167199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R,3S,5S,6R)-6-[(2S,3S,4S,6R)-6-[(2S,5S,7R,9S,10S,12R,15R)-2-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5^{7}.3^{5}]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11436

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Nifurpirinol

> <SYNONYMS>
Furpyrinol; Nifurpirinol; Nifurpirinolum

> <INTERNATIONAL_BRANDS>
Furanace (veterinary)

$$$$