706
  Mrv1909 05101918102D          

 38 40  0  0  1  0            999 V2000
    8.6067    0.5946    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764    0.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6067   -1.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3211    1.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0192   -0.1198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    0.5946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1942    1.3091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0343    0.1821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7488    0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4633    0.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0343   -0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054    0.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1777    0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8922    0.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4633   -0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8909    0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8922   -0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1777   -1.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    0.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6067   -1.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330    0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330    1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   -1.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814   -2.2928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0330   -1.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958   -1.0553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6814   -0.6428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3958   -1.8803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7475   -0.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103   -0.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814    0.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103   -2.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958   -3.5303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814   -3.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   -3.5303    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  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
  3 17  1  0  0  0  0
  3 22  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 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 37  1  6  0  0  0
 26 28  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  6  0  0  0
 30 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 34  1  1  0  0  0
 31 29  1  0  0  0  0
 27 31  1  0  0  0  0
 31 35  1  1  0  0  0
 37 36  1  0  0  0  0
 37 38  2  0  0  0  0
 32 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02495

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(C=C(C[C@@H](C)NCCOC2=CC=CC=C2OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H32N2O11S/c1-13(11-14-7-8-17(34-2)18(12-14)38(25,32)33)26-9-10-35-15-5-3-4-6-16(15)36-24-21(29)19(27)20(28)22(37-24)23(30)31/h3-8,12-13,19-22,24,26-29H,9-11H2,1-2H3,(H,30,31)(H2,25,32,33)/t13-,19+,20+,21-,22+,24?/m1/s1

> <INCHI_KEY>
KRNAKGYTUVWFRK-AOCRQYMOSA-N

> <FORMULA>
C24H32N2O11S

> <MOLECULAR_WEIGHT>
556.58

> <EXACT_MASS>
556.172681032

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
54.42117170740753

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
-2.394045579478098

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.928987831588973

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8643961289319644

> <JCHEM_PKA_STRONGEST_BASIC>
9.281431305698257

> <JCHEM_POLAR_SURFACE_AREA>
207.09999999999997

> <JCHEM_REFRACTIVITY>
131.6458

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.95e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02495

> <NAME>
Tamsulosin M-1-Glu Metabolite

$$$$