461
  Mrv1909 05171921502D          

 32 34  0  0  0  0            999 V2000
    2.3617   -1.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9343   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9343    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2196   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2196    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6717   -0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6717    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193    0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193   -0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6026    1.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3170    1.8399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8882    1.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6026    3.0772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8882    2.6647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3170    2.6647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1739    1.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6026    3.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739    3.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0314    3.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7457    1.8399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0314    1.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0314    0.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602    1.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1747    1.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8892    1.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1747    2.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  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
 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 12  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 27 26  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02546

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)CCC1=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/C22H25NO9/c1-11(24)2-3-12-4-5-14-9-15(7-6-13(14)8-12)31-22-19(29)17(27)18(28)20(32-22)21(30)23-10-16(25)26/h4-9,17-20,22,27-29H,2-3,10H2,1H3,(H,23,30)(H,25,26)/t17-,18-,19+,20-,22?/m0/s1

> <INCHI_KEY>
CTUXVSHJUQDOEO-QAKXDBDYSA-N

> <FORMULA>
C22H25NO9

> <MOLECULAR_WEIGHT>
447.44

> <EXACT_MASS>
447.152931389

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.75267239169652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.018022933000000033

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.132714294672626

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1460802084080273

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685910853880587

> <JCHEM_POLAR_SURFACE_AREA>
162.62

> <JCHEM_REFRACTIVITY>
108.76409999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e-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>
DBMET02546

> <NAME>
4-(6-Hydroxy-2-naphthyl)- butan-2-one glucuronide glycine conjugate

$$$$