Mrv1909 03092320322D          

 35 37  0  0  1  0            999 V2000
    2.2835    3.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.1598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9980    3.9848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7125    4.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269    3.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269    3.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0998    2.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    2.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    2.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -1.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9519   -2.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -3.2703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1894   -3.2703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6019   -3.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6019   -2.5558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4269   -2.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894   -1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6019   -1.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -3.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -3.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  1  0  0  0
  2 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 22  1  0  0  0  0
 29 30  1  1  0  0  0
 24 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 20 34  2  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03637

> <DATABASE_NAME>
drugbank

> <SMILES>
C\C(\C=C\[C@]12O[C@]1(C)CCCC2(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/C26H36O9/c1-15(10-13-26-24(3,4)11-7-12-25(26,5)35-26)8-6-9-16(2)14-17(27)33-23-20(30)18(28)19(29)21(34-23)22(31)32/h6,8-10,13-14,18-21,23,28-30H,7,11-12H2,1-5H3,(H,31,32)/b9-6+,13-10+,15-8+,16-14+/t18-,19+,20-,21-,23-,25-,26-/m1/s1

> <INCHI_KEY>
BZPOQLONXBJGAZ-XSHYMXFSSA-N

> <FORMULA>
C26H36O9

> <MOLECULAR_WEIGHT>
492.565

> <EXACT_MASS>
492.235932739

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999761902536035

> <JCHEM_AVERAGE_POLARIZABILITY>
52.81665384522337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-6-{[(2E,4E,6E,8E)-3,7-dimethyl-9-[(1R,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]nona-2,4,6,8-tetraenoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
2.826110027333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212250468844255

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3892099259499915

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686906337100067

> <JCHEM_POLAR_SURFACE_AREA>
146.05

> <JCHEM_REFRACTIVITY>
128.82109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03637

> <NAME>
rac-5,6-Epoxy-retinoyl-beta-D-glucuronide

$$$$