5323714
  -OEChem-09302011153D

 23 24  0     0  0  0  0  0  0999 V2000
   -4.7705   -0.3915    0.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326   -0.5348    0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324    1.7173    0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    0.0425    0.0895 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2080   -1.7833    0.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173   -0.0555   -0.1589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    0.5920   -0.2508 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612   -0.5426    0.1696 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7733   -1.4550   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2768   -1.6026   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704    0.5505    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396    0.3472   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -0.1684   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    1.6013   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824    0.1819   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    1.5010   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476   -2.0009    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406   -1.8039   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055   -1.6774   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5978   -2.4680    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615   -1.2455    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120    2.4886   -0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    2.2959   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 16 23  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <DATABASE_ID>
DB00614

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[O-][N+](=O)C1=CC=C(O1)\C=N\N1CCOC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5+

> <INCHI_KEY>
PLHJDBGFXBMTGZ-WEVVVXLNSA-N

> <FORMULA>
C8H7N3O5

> <MOLECULAR_WEIGHT>
225.16

> <EXACT_MASS>
225.038570337

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.4439418188217855e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
19.77751470094612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(E)-[(5-nitrofuran-2-yl)methylidene]amino]-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.8699244056666666

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4069771117536334

> <JCHEM_POLAR_SURFACE_AREA>
98.18

> <JCHEM_REFRACTIVITY>
50.081

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,7S)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide

> <JCHEM_VEBER_RULE>
0

$$$$