706
  Mrv0541 02231214562D          

 28 29  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   -3.6342    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   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -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
    8.0804   -3.6342    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   -3.2217    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
  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
M  END
> <DATABASE_ID>
DB00706

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1

> <INCHI_KEY>
DRHKJLXJIQTDTD-OAHLLOKOSA-N

> <FORMULA>
C20H28N2O5S

> <MOLECULAR_WEIGHT>
408.512

> <EXACT_MASS>
408.171892706

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9928841016026551

> <JCHEM_AVERAGE_POLARIZABILITY>
43.95205639906874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.038114116278142

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.932656072654002

> <JCHEM_PKA_STRONGEST_BASIC>
9.284809828172845

> <JCHEM_POLAR_SURFACE_AREA>
99.88

> <JCHEM_REFRACTIVITY>
108.8649

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00706

> <SECONDARY_ACCESSION_NUMBERS>
APRD00036

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tamsulosin

> <SYNONYMS>
(−)-tamsulosin; (R)-(−)-tamsulosin; (R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide; Tamsulosin; Tamsulosina; Tamsulosine; Tamsulosinum

> <PRODUCTS>
Apo-tamsulosin CR; Ava-tamsulosin CR; Dutasteride and Tamsulosin Hydrochloride; Dutasteride and tamsulosin hydrochloride; Flomax; Flomax CR; Jalyn; Jamp Tamsulosin; Mylan-tamsulosin; Ran-tamsulosin; Ratio-tamsulosin; Sandoz Tamsulosin; Sandoz Tamsulosin CR; Tamsulosin CR; Tamsulosin Hydrochloride; Tamsulosin hydrochloride; Teva-tamsulosin; Teva-tamsulosin CR; Uflo

> <INTERNATIONAL_BRANDS>
Betamsal; Contiflo XL; Flomaxtra; Harnal D; Maxrin; Mecir; Omexel; Omipro; Omix; Omnic; Pradif; Ranomax; Salover; Secotex; Stronazon; Tamsact; Tamsol; Tamsul; Urimax

> <SALTS>
Tamsulosin hydrochloride

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