9571062
  -OEChem-10061700293D

 27 28  0     0  0  0  0  0  0999 V2000
   -3.9384    2.4123   -0.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192   -2.1032   -0.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526    0.5219    0.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7886   -0.3323    1.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3231    0.1014    0.1128 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0718    1.9051    0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729    0.0761   -0.1814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736   -0.1870   -0.1200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764   -0.7908   -0.0958 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786    0.6433    0.0886 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8235    1.2382   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359    1.3467   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778   -0.8875   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2928   -0.2105   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200    0.0341   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987   -0.4252   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090   -1.6809   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322   -0.1522    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132   -1.5098    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094    1.7012   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602    1.6686    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4576   -1.1533   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8156    0.6087   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501    1.1346   -0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639   -2.6135   -0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667   -2.2848    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7394   -0.5242    1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  2  0  0  0  0
 19 26  1  0  0  0  0
M  CHG  2   5  -1  10   1
M  END
> <DATABASE_ID>
DB13730

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCN1C(=O)CN(\N=C\C2=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/b10-3+

> <INCHI_KEY>
UIDWQGRXEVDFCA-XCVCLJGOSA-N

> <FORMULA>
C9H8N4O6

> <MOLECULAR_WEIGHT>
268.185

> <EXACT_MASS>
268.044383994

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.67667392547734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(hydroxymethyl)-1-[(E)-[(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>
13.935795902920333

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.836557239917864

> <JCHEM_PKA_STRONGEST_BASIC>
-2.15873625848703

> <JCHEM_POLAR_SURFACE_AREA>
129.49

> <JCHEM_REFRACTIVITY>
58.1084

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levantin

> <JCHEM_VEBER_RULE>
0

$$$$