Mrv1572004121620582D          

 25 27  0  0  0  0            999 V2000
    0.9549    0.6952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444    1.1305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4736    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153    1.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729    0.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    1.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347   -0.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4736   -0.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729   -0.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758    0.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    0.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758   -0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939   -0.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196   -0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105    0.6569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5209    1.0542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8105   -0.1681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2237    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133   -0.5806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2237   -0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563    0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7271   -1.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542   -0.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196    0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
 15  4  1  6  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  1  0  0  0
 17 19  1  0  0  0  0
 17 23  1  6  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 19 22  1  1  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08962

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)N[C@@H]1[C@H](O)[C@]2(C)CC[C@H]1C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H26N2O4S/c1-11-5-7-12(8-6-11)25(23,24)20-16(22)19-14-13-9-10-18(4,15(14)21)17(13,2)3/h5-8,13-15,21H,9-10H2,1-4H3,(H2,19,20,22)/t13-,14+,15+,18+/m1/s1

> <INCHI_KEY>
RMTYNAPTNBJHQI-LLDVTBCESA-N

> <FORMULA>
C18H26N2O4S

> <MOLECULAR_WEIGHT>
366.48

> <EXACT_MASS>
366.161328499

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.550506349192034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]-1-(4-methylbenzenesulfonyl)urea

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.4825218886666662

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.181146001390353

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.318726562396377

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1897936587010864

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
94.7339

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]-1-(4-methylbenzenesulfonyl)urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08962

> <DRUG_GROUPS>
investigational; withdrawn

> <GENERIC_NAME>
Glibornuride

> <SYNONYMS>
Glibornurid; Glibornurida; Glibornuride; Glibornuridum

> <INTERNATIONAL_BRANDS>
Glutril

$$$$