Mrv1909 03092319172D          

 34 35  0  0  1  0            999 V2000
    0.3572   -5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988   -2.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734   -2.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.6812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0717    2.2687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7862    2.6812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7862    3.5062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0717    3.9187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    5.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    5.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  1  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 22 32  1  6  0  0  0
 16 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03636

> <DATABASE_NAME>
drugbank

> <SMILES>
C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C/C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/b9-6+,12-11+,15-8-,16-14-/t20-,21-,22+,23-,25+/m0/s1

> <INCHI_KEY>
MTGFYEHKPMOVNE-PLEZPQHTSA-N

> <FORMULA>
C26H36O8

> <MOLECULAR_WEIGHT>
476.566

> <EXACT_MASS>
476.241018119

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997619025370011

> <JCHEM_AVERAGE_POLARIZABILITY>
51.95028469838678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
3.2999074889999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212250468844255

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.389209916695899

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686906337100067

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
130.08939999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-{1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03636

> <NAME>
13-cis-Retinoyl-beta-glucuronide

> <CAS_NUMBER>
78147-42-9

$$$$