706
  Mrv1909 05101918082D          

 39 41  0  0  1  0            999 V2000
    6.1512    0.0886    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   -2.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7387    0.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    0.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790   -3.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933   -2.3863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5637   -0.6258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078   -2.7988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7222   -2.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7222   -1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078   -3.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788   -2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4367   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4367   -0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643   -2.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7222    0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078   -0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -2.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790   -2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934   -2.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934   -1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934   -4.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934   -4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    0.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788    1.3261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0078    1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    2.5636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0078    2.1511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5788    2.1511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7222    0.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    3.3886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7222    2.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643    2.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    1.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643    0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643    0.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 25  1  0  0  0  0
  8  6  1  1  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 38  1  6  0  0  0
 27 29  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  6  0  0  0
 31 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 35  1  1  0  0  0
 32 30  1  0  0  0  0
 28 32  1  0  0  0  0
 32 36  1  1  0  0  0
 38 37  1  0  0  0  0
 38 39  2  0  0  0  0
 33 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02494

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H34N2O11S/c1-3-35-16-6-4-5-7-17(16)36-11-10-27-14(2)12-15-8-9-18(19(13-15)39(26,33)34)37-25-22(30)20(28)21(29)23(38-25)24(31)32/h4-9,13-14,20-23,25,27-30H,3,10-12H2,1-2H3,(H,31,32)(H2,26,33,34)/t14-,20+,21+,22-,23+,25?/m1/s1

> <INCHI_KEY>
CTLBCLDMUREQDB-PRJJIPKKSA-N

> <FORMULA>
C25H34N2O11S

> <MOLECULAR_WEIGHT>
570.61

> <EXACT_MASS>
570.188331097

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
57.349621389820136

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{4-[(2R)-2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl]-2-sulfamoylphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
-2.03710648906508

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.884319461915108

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.43134637362899

> <JCHEM_PKA_STRONGEST_BASIC>
9.248528655352164

> <JCHEM_POLAR_SURFACE_AREA>
207.09999999999997

> <JCHEM_REFRACTIVITY>
136.39440000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.44e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02494

> <NAME>
Tamsulosin M-4-Glu Metabolite

$$$$