476
  Mrv1909 05141917512D          

 36 39  0  0  1  0            999 V2000
    5.1753   -1.7207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.4108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405   -1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    2.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -2.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -2.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    1.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1755    2.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9601    2.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7335    4.9489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3210    5.6634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3210    4.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835    4.9489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4960    4.2344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4960    5.6634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7335    3.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2585    4.9489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835    3.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835    6.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3210    7.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7335    6.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5585    6.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  4  2  1  6  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 35  1  1  0  0  0
 24 26  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  1  0  0  0
 28 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 32  1  6  0  0  0
 29 27  1  0  0  0  0
 25 29  1  0  0  0  0
 29 33  1  6  0  0  0
 35 34  1  0  0  0  0
 35 36  2  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02509

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCC[C@H](OC1=CC=CC2=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(OC)=CC=C12)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C25H29NO9S/c1-26-11-10-16(18-7-4-12-36-18)33-15-6-3-5-14-13(15)8-9-17(32-2)22(14)34-25-21(29)19(27)20(28)23(35-25)24(30)31/h3-9,12,16,19-21,23,25-29H,10-11H2,1-2H3,(H,30,31)/t16-,19-,20-,21+,23-,25?/m0/s1

> <INCHI_KEY>
YAGXEFDTWYZUEO-SJAIVRKUSA-N

> <FORMULA>
C25H29NO9S

> <MOLECULAR_WEIGHT>
519.57

> <EXACT_MASS>
519.156302692

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
52.310552765173675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-({2-methoxy-5-[(1S)-3-(methylamino)-1-(thiophen-2-yl)propoxy]naphthalen-1-yl}oxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
-0.683155999418202

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.217871212660492

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.933024050659247

> <JCHEM_PKA_STRONGEST_BASIC>
9.701249121444032

> <JCHEM_POLAR_SURFACE_AREA>
146.94

> <JCHEM_REFRACTIVITY>
128.1898

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxyduloxetine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02509

> <NAME>
5-hydroxy, 6-methoxy duloxetine glucuronide

$$$$