Mrv1652306031605592D          

 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
   -1.0047    3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    1.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513    2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814    0.4125    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
    0.4869    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    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
   -0.6692    2.6569    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
    7.8103    0.4125    0.0000 O   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
    2.8090    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    1.6455    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
    6.3814   -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  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>
CHEM042587

> <DATABASE_NAME>
chemdb

> <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-{[(E)-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>
16.621950689742064

> <JCHEM_PKA_STRONGEST_BASIC>
7.102209887989584

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ranitidin-S-oxid

> <CAS>
73851-70-4

$$$$