Mrv1718002131818422D          

 25 26  0  0  0  0            999 V2000
    0.0221    2.7415    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0762   -0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987   -0.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853    0.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005    1.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724    1.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -1.1280    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494   -1.6360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754   -2.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -2.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078   -2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540   -1.4082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6275   -1.1206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193   -1.8372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009   -0.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312   -0.0214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552   -0.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945    1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    1.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  3  4  2  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 11  1  0  0  0  0
  7  8  2  0  0  0  0
 10 16  2  0  0  0  0
  8  3  1  0  0  0  0
 10 17  2  0  0  0  0
 15  2  1  1  0  0  0
  2 18  1  0  0  0  0
  7  9  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 19 24  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
 23 24  1  0  0  0  0
  5  6  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002645

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H28N2O3S.ClH/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;1H/t16-;/m1./s1

> <INCHI_KEY>
XQCJOYZLWFNDIO-PKLMIRHRSA-N

> <FORMULA>
C18H29ClN2O3S

> <MOLECULAR_WEIGHT>
388.95

> <EXACT_MASS>
388.1587417

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.47618823747853

> <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 hydrochloride

> <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 hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002645

> <NAME>
SB-269970 hydrochloride

> <DRUG_DRUGBANK_ID>
DB13988

> <DRUG_NAME>
SB-269970

> <UNII>
DKP3XMW7KV

$$$$