Mrv1902 04051921542D          

 23 23  0  0  0  0            999 V2000
    1.6243    0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3328    1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4822    0.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537   -0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7017   -1.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243   -1.0865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972    1.1578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677   -0.6740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822   -1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5190    0.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342    0.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5190   -0.6740    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -1.9115    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  8  1  0  0  0  0
 12  5  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  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  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 17  2  0  0  0  0
 19 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
 22 20  2  0  0  0  0
 23  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02354

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(\NC)NCCS(=O)CC1=CC=C(CN(C)C)O1)N(=O)=O

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

> <INCHI_KEY>
SKHXRNHSZTXSLP-UKTHLTGXSA-N

> <FORMULA>
C13H22N4O4S

> <MOLECULAR_WEIGHT>
330.4

> <EXACT_MASS>
330.136176378

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.806645504055524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethyl({5-[(2-{[(1E)-1-(methylamino)-2-nitroethenyl]amino}ethanesulfinyl)methyl]furan-2-yl}methyl)amine

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-0.826217398666667

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.621950690218444

> <JCHEM_PKA_STRONGEST_BASIC>
7.685526603650336

> <JCHEM_POLAR_SURFACE_AREA>
103.33

> <JCHEM_REFRACTIVITY>
96.74549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.54e-01 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>
DBMET02354

> <NAME>
Ranitidine S-Oxide

> <UNII>
TK8SB999BQ

$$$$