706
  Mrv1909 05101917392D          

 27 28  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
    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
    6.6515   -4.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -4.8717    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
  6 21  1  0  0  0  0
  6 26  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 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02491

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(O)C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N2O5S/c1-3-25-17-6-4-5-7-18(17)26-11-10-21-14(2)12-15-8-9-16(22)19(13-15)27(20,23)24/h4-9,13-14,21-22H,3,10-12H2,1-2H3,(H2,20,23,24)/t14-/m1/s1

> <INCHI_KEY>
UIDNSBDGPKUJHU-CQSZACIVSA-N

> <FORMULA>
C19H26N2O5S

> <MOLECULAR_WEIGHT>
394.49

> <EXACT_MASS>
394.156243119

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.00367992969909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
1.2863048968162798

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.868865608475526

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.318126847127042

> <JCHEM_PKA_STRONGEST_BASIC>
9.57773970378086

> <JCHEM_POLAR_SURFACE_AREA>
110.88

> <JCHEM_REFRACTIVITY>
104.38260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02491

> <NAME>
Tamsulosin M-4 Metabolite

> <UNII>
L3ZWN2HON0

$$$$