Mrv2304 09132318402D          

 28 31  0  0  1  0            999 V2000
    0.1759    3.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708    4.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528    4.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    5.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569    6.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1440    5.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 28  1  0  0  0  0
 24 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB18184

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCC[C@]1(C)\C=C\S(=O)(=O)NC(=O)NC1=C2CCCC2=CC2=C1CCC2

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N3O3S/c1-21(10-5-12-24(21)2)11-13-28(26,27)23-20(25)22-19-17-8-3-6-15(17)14-16-7-4-9-18(16)19/h11,13-14H,3-10,12H2,1-2H3,(H2,22,23,25)/b13-11+/t21-/m1/s1

> <INCHI_KEY>
HAMGPBKPACGWND-ZOXUKVPXSA-N

> <FORMULA>
C21H29N3O3S

> <MOLECULAR_WEIGHT>
403.54

> <EXACT_MASS>
403.19296298

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999758826782316

> <JCHEM_AVERAGE_POLARIZABILITY>
44.472098983151035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1E)-2-[(2R)-1,2-dimethylpyrrolidin-2-yl]ethenesulfonyl]-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

> <JCHEM_LOGP>
2.3255598498593524

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.54956844627285

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.617968593984357

> <JCHEM_PKA_STRONGEST_BASIC>
7.767185441936012

> <JCHEM_POLAR_SURFACE_AREA>
78.51

> <JCHEM_REFRACTIVITY>
113.70839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1E)-2-[(2R)-1,2-dimethylpyrrolidin-2-yl]ethenesulfonyl]-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18184

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ZYIL-1

$$$$