9553856
  -OEChem-05212123433D

 39 41  0     1  0  0  0  0  0999 V2000
    2.3771   -2.6731    0.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2903    2.9811   -0.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681   -4.0585   -0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354    0.6421    0.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6951    1.8157   -0.0985 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.0510    2.5210    1.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    0.6278   -0.2943 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625   -1.7532    0.1032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902   -1.6606   -0.3619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5076    1.7070    0.3259 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5239   -0.8229   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627   -1.2412    0.8351 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6095    1.0241   -1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    1.1147    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1718   -0.6561    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7870    2.5398   -1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3949    2.6283    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -2.9373    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601   -0.6760    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -0.4082   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6539   -1.0514   -1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777   -0.3419   -1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6936    0.6788   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623   -1.0379    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365   -1.1692   -1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4816   -1.3431   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878    0.5430   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042    0.7143   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    0.9280    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667    0.6350    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725   -0.4360    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    0.2354    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5115    2.8306   -2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8454    3.0575   -1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    3.1491    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    2.9855    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797    0.0264    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230   -1.9191   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7784   -0.5538   -1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  2  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  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 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
M  CHG  2   5  -1  10   1
M  END
> <DATABASE_ID>
DB16567

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[O-][N+](=O)C1=CC=C(O1)\C=N\N1CC(CN2CCOCC2)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2/b14-7+

> <INCHI_KEY>
YVQVOQKFMFRVGR-VGOFMYFVSA-N

> <FORMULA>
C13H16N4O6

> <MOLECULAR_WEIGHT>
324.293

> <EXACT_MASS>
324.106984251

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2163792913378907

> <JCHEM_AVERAGE_POLARIZABILITY>
31.578634212197603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(morpholin-4-yl)methyl]-3-[(E)-[(5-nitrofuran-2-yl)methylidene]amino]-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.7298355463333326

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.441109789674229

> <JCHEM_POLAR_SURFACE_AREA>
110.65

> <JCHEM_REFRACTIVITY>
76.84480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adiphenine

> <JCHEM_VEBER_RULE>
0

$$$$