Mrv1909 03082323252D          

 34 35  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -2.0626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -1.6502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -0.8251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3 13  1  0  0  0  0
  4  3  2  0  0  0  0
 19  4  1  0  0  0  0
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  6  5  1  0  0  0  0
  2  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 14  8  1  0  0  0  0
 10  9  2  0  0  0  0
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 13 18  2  0  0  0  0
  7 20  1  0  0  0  0
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  5 23  2  0  0  0  0
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 24 25  1  0  0  0  0
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 28 32  1  1  0  0  0
 29 30  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET03632

> <DATABASE_NAME>
drugbank

> <SMILES>
C\C(\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C(/C)=C/C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O8/c1-15(9-10-18-17(3)19(28)11-12-26(18,4)5)7-6-8-16(2)13-21(29)34-25-24(32)23(31)22(30)20(14-27)33-25/h6-10,13,20,22-25,27,30-32H,11-12,14H2,1-5H3/b8-6+,10-9+,15-7+,16-13+/t20-,22-,23+,24-,25?/m1/s1

> <INCHI_KEY>
XZSMZHSOAFCSJR-KDRMEVRWSA-N

> <FORMULA>
C26H36O8

> <MOLECULAR_WEIGHT>
476.566

> <EXACT_MASS>
476.241018119

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.2972517712193435e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
52.28932181759697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate

> <JCHEM_LOGP>
2.3123495896666655

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.194442499087586

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.195732701399033

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810938220316903

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
130.9152

> <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>
DBMET03632

> <NAME>
4-Oxoretinoic acid glucuronide

$$$$