706
  Mrv1909 05101918142D          

 41 43  0  0  1  0            999 V2000
    8.0987    1.3786    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974   -0.6838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5277    0.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0987    2.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9237    1.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974   -2.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2409   -1.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    1.3786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9553   -0.6838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6698   -1.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3843   -0.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9553    0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5264   -0.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3843    0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0987    0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0987   -1.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119   -1.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8132    0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8132   -0.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -1.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -1.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -0.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2422    0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -2.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540   -1.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540   -1.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119   -1.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5264   -2.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -1.9213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1893   -2.3338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4748   -1.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038   -1.0963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1893   -0.6838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9038   -1.9213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2396   -0.6838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9038   -3.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4748   -3.5713    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
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 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 40  1  6  0  0  0
 29 31  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  6  0  0  0
 33 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 37  1  1  0  0  0
 34 32  1  0  0  0  0
 30 34  1  0  0  0  0
 34 38  1  1  0  0  0
 40 39  1  0  0  0  0
 40 41  2  0  0  0  0
 35 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02497

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=CC=C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H36N2O12S/c1-4-37-17-8-6-16(39-26-23(31)21(29)22(30)24(40-26)25(32)33)13-19(17)38-10-9-28-14(2)11-15-5-7-18(36-3)20(12-15)41(27,34)35/h5-8,12-14,21-24,26,28-31H,4,9-11H2,1-3H3,(H,32,33)(H2,27,34,35)/t14-,21+,22+,23-,24+,26?/m1/s1

> <INCHI_KEY>
CWFKGKKDJKVLTL-WRFKPDOUSA-N

> <FORMULA>
C26H36N2O12S

> <MOLECULAR_WEIGHT>
600.64

> <EXACT_MASS>
600.198895781

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
59.945009683717274

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-[4-ethoxy-3-(2-{[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino}ethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
-2.1947880585180246

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.924556503603966

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.534882620059744

> <JCHEM_PKA_STRONGEST_BASIC>
9.274694097506138

> <JCHEM_POLAR_SURFACE_AREA>
216.32999999999996

> <JCHEM_REFRACTIVITY>
142.85760000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.72e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02497

> <NAME>
Tamsulosin M-3-Glu Metabolite

$$$$