Mrv1718006141815382D          

 21 22  0  0  0  0            999 V2000
    1.1038    0.0789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -0.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270   -1.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935   -1.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3379    0.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598    0.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1139    1.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373   -1.6580    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8285   -0.3153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429    0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159   -1.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409   -1.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284    2.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429    2.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429    1.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284    0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1139    2.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -2.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4619   -1.2637    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
 10  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 11  2  0  0  0  0
 18  9  1  0  0  0  0
  9 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
M  CHG  2  10   1  21  -1
M  END
> <DATABASE_ID>
DB14060

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(=O)(=O)NC1=CC=C(C=C1OC1CCCCC1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3

> <INCHI_KEY>
KTDZCOWXCWUPEO-UHFFFAOYSA-N

> <FORMULA>
C13H18N2O5S

> <MOLECULAR_WEIGHT>
314.357

> <EXACT_MASS>
314.093642386

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.204966721345475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(cyclohexyloxy)-4-nitrophenyl]methanesulfonamide

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
1.9279684536666666

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.805878288049724

> <JCHEM_PKA_STRONGEST_BASIC>
-4.916774197670903

> <JCHEM_POLAR_SURFACE_AREA>
98.53999999999999

> <JCHEM_REFRACTIVITY>
76.53909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(cyclohexyloxy)-4-nitrophenyl]methanesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14060

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
NS-398

> <SYNONYMS>
N-(2-Cyclohexyloxy-4-nitrophenyl)methanesulfonamide

$$$$