461
  Mrv1909 05171921082D          

 33 35  0  0  0  0            999 V2000
    8.1332    1.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7039    0.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602   -0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2750    0.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893   -0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2750   -1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226   -1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0750   -0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0750    0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1332    0.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8473    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182   -0.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -1.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   -1.6517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5321   -1.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -2.8892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5321   -2.4767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1030   -2.4767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2464   -1.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -3.7142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464   -2.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111   -2.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -1.6517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111   -0.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0403   -1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -1.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296   -2.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4901   -1.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
  7 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 28  1  1  0  0  0
 17 19  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  1  0  0  0
 21 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 25  1  6  0  0  0
 22 20  1  0  0  0  0
 18 22  1  0  0  0  0
 22 26  1  6  0  0  0
 28 29  2  0  0  0  0
 23 12  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 28 27  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02533

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)C(O)CC1=CC2=C(C=C1)C=C(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)NCC(O)=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO10/c1-10(24)15(25)7-11-2-3-13-8-14(5-4-12(13)6-11)32-22-19(30)17(28)18(29)20(33-22)21(31)23-9-16(26)27/h2-6,8,10,15,17-20,22,24-25,28-30H,7,9H2,1H3,(H,23,31)(H,26,27)/t10?,15?,17-,18-,19+,20-,22?/m0/s1

> <INCHI_KEY>
MCPHYWXZNRPSNT-CTSPYIRLSA-N

> <FORMULA>
C22H27NO10

> <MOLECULAR_WEIGHT>
465.455

> <EXACT_MASS>
465.163496073

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
46.275463489395975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2S,3S,4S,5R)-6-{[6-(2,3-dihydroxybutyl)naphthalen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]formamido}acetic acid

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-1.0863680236666664

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.127208614649234

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.147286472186319

> <JCHEM_PKA_STRONGEST_BASIC>
-3.015222307454822

> <JCHEM_POLAR_SURFACE_AREA>
186.01

> <JCHEM_REFRACTIVITY>
111.25659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+00 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>
DBMET02533

> <NAME>
reduced O-desmethyl-3-hydroxy-nabumetone glucuronide glycine conjugate

$$$$