Mrv1718002131818412D          

 24 26  0  0  0  0            999 V2000
   -3.1291    0.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1304   -0.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174   -0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -0.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058    0.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194    1.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189   -1.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    1.0939    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2675    1.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661    0.3735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998    1.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462   -0.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100   -0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    0.3746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6822    1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071    1.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    0.3492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817   -0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8797   -1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049   -1.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304   -0.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311    0.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036   -1.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  3  7  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  3  4  2  0  0  0  0
 15 16  1  1  0  0  0
  5  8  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8  9  2  0  0  0  0
  4  5  1  0  0  0  0
  8 10  1  0  0  0  0
  2  3  1  0  0  0  0
  8 11  2  0  0  0  0
 18 23  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
 22 23  1  0  0  0  0
 10 12  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13988

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1CCN(CC[C@H]2CCCN2S(=O)(=O)C2=CC=CC(O)=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3/t16-/m1/s1

> <INCHI_KEY>
HWKROQUZSKPIKQ-MRXNPFEDSA-N

> <FORMULA>
C18H28N2O3S

> <MOLECULAR_WEIGHT>
352.49

> <EXACT_MASS>
352.182063944

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.08760082528221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(2R)-2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]sulfonyl}phenol

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
1.516004273231797

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.20813061883649

> <JCHEM_PKA_STRONGEST_BASIC>
8.946101864936544

> <JCHEM_POLAR_SURFACE_AREA>
60.85

> <JCHEM_REFRACTIVITY>
96.77649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2R)-2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-ylsulfonyl]phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13988

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SB-269970

> <SALTS>
SB-269970 hydrochloride

$$$$