Mrv1572004221604442D          

 24 25  0  0  0  0            999 V2000
    2.4727    1.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277    2.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633   -2.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -2.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1348   -2.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371   -3.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628    0.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072   -1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    1.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225   -0.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    2.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123   -0.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423    0.6524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787   -1.8616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426   -0.0151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    3.3281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970   -1.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747    3.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458    3.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217   -3.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    2.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7783    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  1  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  2  2  0  0  0  0
 14  7  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
 14 16  1  4  0  0  0
 17 12  1  0  0  0  0
 18 13  2  0  0  0  0
 19 17  2  0  0  0  0
 20 17  2  0  0  0  0
 21  5  1  0  0  0  0
 21  6  1  0  0  0  0
 22 10  1  0  0  0  0
 22 12  1  0  0  0  0
 23 11  1  0  0  0  0
 23 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018282

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.O=C1OC(CN2CCOCC2)CN1N=CC1=CC=C(O1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N4O6.ClH/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;1H

> <INCHI_KEY>
PPSVFZXMDMUIGB-UHFFFAOYSA-N

> <FORMULA>
C13H17ClN4O6

> <MOLECULAR_WEIGHT>
360.75

> <EXACT_MASS>
360.083662

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.47562155420436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
0.7298355463333326

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.0411097934029

> <JCHEM_POLAR_SURFACE_AREA>
113.33

> <JCHEM_REFRACTIVITY>
77.84899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(morpholin-4-ylmethyl)-3-{[(5-nitrofuran-2-yl)methylidene]amino}-1,3-oxazolidin-2-one hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Furaltadone hydrochloride

> <CAS>
3759-92-0

$$$$