706
  Mrv1909 05101917272D          

 26 27  0  0  1  0            999 V2000
    3.7935    3.7910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    3.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    3.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -3.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    4.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -3.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803   -3.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -3.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  6 21  1  0  0  0  0
  9  7  1  6  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02488

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(C=C(C[C@@H](C)NCCOC2=CC=CC=C2O)C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N2O5S/c1-13(20-9-10-25-16-6-4-3-5-15(16)21)11-14-7-8-17(24-2)18(12-14)26(19,22)23/h3-8,12-13,20-21H,9-11H2,1-2H3,(H2,19,22,23)/t13-/m1/s1

> <INCHI_KEY>
CIJUMNQLYUKWIH-CYBMUJFWSA-N

> <FORMULA>
C18H24N2O5S

> <MOLECULAR_WEIGHT>
380.46

> <EXACT_MASS>
380.140593055

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.07831371903201

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2R)-2-{[2-(2-hydroxyphenoxy)ethyl]amino}propyl]-2-methoxybenzene-1-sulfonamide

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.3115411898380405

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.261660977505743

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.727108660363312

> <JCHEM_PKA_STRONGEST_BASIC>
9.18969428631818

> <JCHEM_POLAR_SURFACE_AREA>
110.88

> <JCHEM_REFRACTIVITY>
99.634

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2R)-2-{[2-(2-hydroxyphenoxy)ethyl]amino}propyl]-2-methoxybenzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02488

> <NAME>
Tamsulosin M-1 Metabolite

> <UNII>
6F9N0FD3GS

$$$$