Mrv1909 05222103432D          

 23 25  0  0  0  0            999 V2000
    2.2145    0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821    1.1363    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7959    1.9568    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6357    0.8008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    0.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200    0.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924    0.9533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174    0.9533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    1.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3870    1.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3870    0.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544    0.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683   -0.7645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283   -1.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958   -2.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5493   -2.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357   -1.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474    2.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -0.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145   -0.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 21 10  2  0  0  0  0
  6 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23  1  2  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <DATABASE_ID>
DB16567

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB16567

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Furaltadone

> <SYNONYMS>
Furaltadona; Furaltadone

$$$$