6436061
  -OEChem-03121918333D

 28 29  0     0  0  0  0  0  0999 V2000
   -2.4730   -0.2253    0.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0668    1.9370    1.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9689   -0.2621    0.1282 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4883   -1.8723    0.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.3947   -0.1617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7623   -0.6461    0.1531 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8482   -0.7299   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    0.8256   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9337    0.2258   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069   -0.5391   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2197    0.6589   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785   -2.0086   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5618   -1.0082   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272    1.9967   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -2.1417   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    1.4640   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321    0.2841    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6962    1.6465   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1891   -1.4444    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    1.5690   -0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518   -2.8916    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133    2.9851   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6421   -1.1017   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164   -3.1269   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6953    1.2860   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.2497   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464    2.3102   -0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581    1.8929    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 28  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 18 27  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <DATABASE_ID>
DB11436

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JQKHJQJVKRFMCO-SNAWJCMRSA-N/SDF?record_type=3d

> <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

$$$$