4553
  -OEChem-06141815383D

 39 40  0     0  0  0  0  0  0999 V2000
   -2.0481    3.0853    0.2130 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457    0.4995    0.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285    4.4206   -0.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3528    2.5034    0.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088   -4.0866   -0.2935 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7388   -4.1624    0.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629    2.0215   -0.7149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -3.5263    0.1023 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1693    0.0360   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511    1.1758   -0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635   -0.5189    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2150    0.7556   -1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276   -0.9394    0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080    0.1987   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005   -0.1156    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034    0.6149   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453   -1.4848    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627   -0.0298   -0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5046   -2.1294   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133   -1.4019   -0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523    3.0836    1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -0.7684   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610    2.0441   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104    1.5109   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792   -1.3704    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    0.2397    1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    1.6138   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817   -0.0055   -2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068   -1.8012   -0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0667   -1.2643    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0504   -0.1572   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611    1.0027    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -2.0341    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518    0.5201   -1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872    2.3254   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285   -1.8712   -1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835    2.0838    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248    3.4014    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    3.7918    2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 16  1  0  0  0  0
  7 35  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_ID>
DB14060

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KTDZCOWXCWUPEO-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$