Mrv1902 04051921522D          

 23 23  0  0  0  0            999 V2000
    4.9524    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896    2.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7554    1.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3813    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513    2.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691    2.6569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8103    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829    3.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    1.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3813   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
 11  4  2  0  0  0  0
 11  9  1  0  0  0  0
 12  5  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  2  0  0  0  0
 14  1  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17  9  1  0  0  0  0
 18 16  2  0  0  0  0
 19 16  2  0  0  0  0
 20 17  2  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22  7  1  0  0  0  0
 22 10  1  0  0  0  0
 23  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02353

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(\NC)NCCSCC1=CC=C(CN(C)(C)=O)O1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+

> <INCHI_KEY>
DFJVUWAHTQPQCV-MDWZMJQESA-N

> <FORMULA>
C13H22N4O4S

> <MOLECULAR_WEIGHT>
330.4

> <EXACT_MASS>
330.136176378

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.14215541936995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyl-1-(5-{[(2-{[(1E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methanamine oxide

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-0.14289671700000028

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.055434505233293

> <JCHEM_PKA_STRONGEST_BASIC>
3.120819698168323

> <JCHEM_POLAR_SURFACE_AREA>
109.89999999999999

> <JCHEM_REFRACTIVITY>
97.19789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-dimethyl-1-(5-{[(2-{[(1E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methanamine oxide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02353

> <NAME>
Ranitidine N-Oxide

> <UNII>
K131L1Z4KY

$$$$