706
  Mrv1909 01262320572D          

 33 34  0  0  1  0            999 V2000
    7.8591    1.7006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2880    0.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    2.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6841    1.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.0118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.7743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0341    1.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -0.3618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4301   -0.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1445   -0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1445    0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591   -0.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -0.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5734    0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5734   -0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025    0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -2.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -2.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.7743    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.4887    0.0000 O   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
  6 27  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
 27 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  2  0  0  0  0
 29 33  2  0  0  0  0
 32 29  1  0  0  0  0
 32 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02498

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O9S2/c1-4-29-17-8-6-16(31-33(25,26)27)13-19(17)30-10-9-22-14(2)11-15-5-7-18(28-3)20(12-15)32(21,23)24/h5-8,12-14,22H,4,9-11H2,1-3H3,(H2,21,23,24)(H,25,26,27)/t14-/m1/s1

> <INCHI_KEY>
RFCZBMUTHYYAJV-CQSZACIVSA-N

> <FORMULA>
C20H28N2O9S2

> <MOLECULAR_WEIGHT>
504.57

> <EXACT_MASS>
504.123622838

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007256946771438844

> <JCHEM_AVERAGE_POLARIZABILITY>
50.3126491083034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-ethoxy-3-(2-{[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino}ethoxy)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.5310752572754225

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.92488770469059

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1080938833823333

> <JCHEM_PKA_STRONGEST_BASIC>
9.27304391593057

> <JCHEM_POLAR_SURFACE_AREA>
163.48

> <JCHEM_REFRACTIVITY>
120.8376

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02498

> <NAME>
Tamsulosin M-3-Sul Metabolite

> <UNII>
8Y9E3LDI0C

$$$$