Mrv0541 09131211532D          

 30 30  0  0  0  0            999 V2000
   -4.4346    1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346    0.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346   -1.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202   -2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346   -0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057   -1.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4245   -0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768   -0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811   -0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956    0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666   -0.4409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9956   -0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202   -0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057   -0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4245    0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    0.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    2.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478   -0.8534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351    1.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851    1.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390    0.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202    0.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912   -0.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    1.6216    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0928    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2811   -0.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 12 11  1  0  0  0  0
 15  2  1  6  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17  7  2  0  0  0  0
 18  8  2  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  2  0  0  0  0
 22 11  1  0  0  0  0
 22 15  1  0  0  0  0
 25  3  1  0  0  0  0
 25 19  1  0  0  0  0
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 26 17  1  0  0  0  0
 27 12  1  0  0  0  0
 27 18  1  0  0  0  0
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 28 21  1  0  0  0  0
 28 23  2  0  0  0  0
 28 24  2  0  0  0  0
 15 30  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT000978

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@@](C)(CC1=CC(=C(OC)C=C1)S(N)(=O)=O)NCCOC1=CC=CC=C1OCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O5S.ClH/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);1H/t15-;/m1./s1

> <INCHI_KEY>
ZZIZZTHXZRDOFM-XFULWGLBSA-N

> <FORMULA>
C20H29ClN2O5S

> <MOLECULAR_WEIGHT>
444.973

> <EXACT_MASS>
444.148570445

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9928841016026551

> <JCHEM_AVERAGE_POLARIZABILITY>
43.37147575953999

> <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 hydrochloride

> <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>
99.88000000000001

> <JCHEM_REFRACTIVITY>
108.86489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000978

> <NAME>
Tamsulosin hydrochloride

> <DRUG_DRUGBANK_ID>
DB00706

> <DRUG_NAME>
Tamsulosin

> <CAS_NUMBER>
106463-17-6

> <UNII>
11SV1951MR

$$$$