6870646
  -OEChem-10061700233D

 27 28  0     0  0  0  0  0  0999 V2000
   -3.1137    0.1723   -0.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0562   -1.7446   -0.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355    2.5098    0.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5535    0.8022    0.0112 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.8235    2.1530   -0.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406    0.3823    0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484    0.5239    0.0061 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545    0.7622    0.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2997    0.9795   -0.0047 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7483   -0.9933   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2554   -0.8201   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984    1.2882    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727   -1.0142   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433   -2.0633    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -1.0900   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -0.2285   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4404   -0.1208    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339   -1.4825    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398   -0.0161   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493   -1.4953   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472   -1.5119    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    0.9050    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013   -3.1170    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087   -2.0880   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025   -1.2953   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5835   -1.9986    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079    1.0032    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  2  0  0  0  0
 15 24  1  0  0  0  0
 16 19  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <DATABASE_ID>
DB13475

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$