706
  Mrv1909 05101918052D          

 41 43  0  0  1  0            999 V2000
   13.5940   -0.8983    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1637   -1.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5940   -2.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3085   -0.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0065   -1.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7348   -2.1358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3072   -0.8983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1815   -0.1838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0216   -1.3108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7361   -0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4506   -1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0216   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5927   -1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1650   -0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8795   -1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4506   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8782   -0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8795   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1650   -2.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493   -0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7348   -1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493   -0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5940   -3.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203   -0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7348    0.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203   -0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493   -2.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493   -3.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -0.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769   -1.3108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5914   -0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -0.0733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8769    0.3391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1625   -0.8983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3059    0.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480    0.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769    1.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480   -1.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -2.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -2.5483    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  1  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
 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
 26 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02493

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H36N2O12S/c1-4-37-19-13-16(39-26-23(31)21(29)22(30)24(40-26)25(32)33)6-8-17(19)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>
PCZFTNSHHJSLKZ-WRFKPDOUSA-N

> <FORMULA>
C26H36N2O12S

> <MOLECULAR_WEIGHT>
600.64

> <EXACT_MASS>
600.198895781

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
59.82971327838858

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
-2.194781065859039

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.935653352911645

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5348914986274487

> <JCHEM_PKA_STRONGEST_BASIC>
9.291246098376458

> <JCHEM_POLAR_SURFACE_AREA>
216.32999999999996

> <JCHEM_REFRACTIVITY>
142.85760000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.32e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02493

> <NAME>
Tamsulosin M-2-Glu Metabolite

$$$$