Mrv0541 05041412372D          

 44 45  0  0  1  0            999 V2000
   -3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1040    8.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    6.4567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5703    8.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1481    8.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461    8.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124    6.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  6  0  0  0
 15 13  1  1  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
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 17 27  1  6  0  0  0
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 19 29  1  1  0  0  0
 20 30  1  6  0  0  0
 31 11  1  0  0  0  0
 22 31  1  1  0  0  0
 32 14  1  0  0  0  0
 32 23  1  0  0  0  0
 33 15  1  0  0  0  0
 33 22  1  0  0  0  0
 21 34  1  6  0  0  0
 23 34  1  1  0  0  0
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 16 37  1  6  0  0  0
 17 38  1  1  0  0  0
 18 39  1  6  0  0  0
 19 40  1  6  0  0  0
 20 41  1  1  0  0  0
 21 42  1  1  0  0  0
 22 43  1  6  0  0  0
 23 44  1  6  0  0  0
M  END
> <DATABASE_ID>
DB02686

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]([H])(O)[C@]([H])(OCCCCCCCCCCC)O[C@]2([H])CO)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C23H44O11/c1-2-3-4-5-6-7-8-9-10-11-31-22-20(30)18(28)21(15(13-25)33-22)34-23-19(29)17(27)16(26)14(12-24)32-23/h14-30H,2-13H2,1H3/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23-/m1/s1

> <INCHI_KEY>
UYEMNFYVTFDKRG-ZNGNCRBCSA-N

> <FORMULA>
C23H44O11

> <MOLECULAR_WEIGHT>
496.5889

> <EXACT_MASS>
496.28836225

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.900699229922346e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
54.72541001496254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(undecyloxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.3756313096666663

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.486202997409407

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.939975979773823

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272

> <JCHEM_POLAR_SURFACE_AREA>
178.52999999999997

> <JCHEM_REFRACTIVITY>
119.16849999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02686

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03188

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Undecyl-Beta-D-Maltopyranoside

$$$$