Mrv0541 12221314112D          

 26 27  0  0  0  0            999 V2000
    3.5723    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848    3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    4.5373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7144    4.5374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    3.7124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4290    3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    3.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 16 17  1  6  0  0  0
 18 14  1  0  0  0  0
 12 19  1  6  0  0  0
 13 20  1  1  0  0  0
 14 21  1  1  0  0  0
 22 17  2  0  0  0  0
 23 17  1  0  0  0  0
 24 15  1  0  0  0  0
 18 24  1  6  0  0  0
 25 16  1  0  0  0  0
 25 18  1  0  0  0  0
  5 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01311

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=CC(O)=CC(C(C)C)=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O8/c1-7(2)10-5-9(19)6-11(8(3)4)15(10)25-18-14(22)12(20)13(21)16(26-18)17(23)24/h5-8,12-14,16,18-22H,1-4H3,(H,23,24)/t12-,13-,14+,16-,18+/m0/s1

> <INCHI_KEY>
OCSNDZGMSQTRGL-RUKPJNHUSA-N

> <FORMULA>
C18H26O8

> <MOLECULAR_WEIGHT>
370.3942

> <EXACT_MASS>
370.162767808

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0006370410398004

> <JCHEM_AVERAGE_POLARIZABILITY>
37.69704358018076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2,6-bis(propan-2-yl)phenoxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.9083399186666663

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.002489844120268

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5601339903905505

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827018427002

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
90.41319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01311

> <NAME>
1-Quinol glucuronide

$$$$