461
  Mrv1909 05171921442D          

 32 34  0  0  0  0            999 V2000
    5.9877    0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024    0.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585    0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585   -0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2733    0.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4164    0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9877   -0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2733   -1.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210    0.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210   -1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1314    0.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8457    0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733    0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733   -0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -1.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5967    1.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3112    1.7584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8822    1.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5967    2.9958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8822    2.5833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3112    2.5833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1678    1.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5967    3.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1678    2.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0255    2.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7400    1.7584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0255    1.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0255    0.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4546    1.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1221    1.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7897    1.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1221    2.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
 11 12  1  0  0  0  0
 14 13  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 27  1  1  0  0  0
 16 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  1  6  0  0  0
 21 19  1  0  0  0  0
 17 21  1  0  0  0  0
 21 25  1  6  0  0  0
 27 28  2  0  0  0  0
 22 11  1  0  0  0  0
 27 26  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02542

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CCC1=CC2=C(C=C1)C=C(O)C=C2)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO9/c1-11(2-3-12-4-5-14-9-15(24)7-6-13(14)8-12)31-22-19(29)17(27)18(28)20(32-22)21(30)23-10-16(25)26/h4-9,11,17-20,22,24,27-29H,2-3,10H2,1H3,(H,23,30)(H,25,26)/t11?,17-,18-,19+,20-,22?/m0/s1

> <INCHI_KEY>
XPLDLFJXZZHJEP-CGIRJPBUSA-N

> <FORMULA>
C22H27NO9

> <MOLECULAR_WEIGHT>
449.456

> <EXACT_MASS>
449.168581453

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.70016490311154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[4-(6-hydroxynaphthalen-2-yl)butan-2-yl]oxy}oxan-2-yl]formamido}acetic acid

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
0.48576803100000066

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.787418790377124

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.272723303349042

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685583184960995

> <JCHEM_POLAR_SURFACE_AREA>
165.78

> <JCHEM_REFRACTIVITY>
110.16399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,4S)-2,3,4,5-tetrahydroxy-6-({[2-(4-hydroxyphenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}-1-benzothiophen-6-yl]oxy}methyl)cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02542

> <NAME>
4-(6-hydroxy-2-naphthyl)- butan-2-ol glucuronide (2-OH conjugated) glycine conjugate

$$$$